@MOLECULE 1_1 68 72 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C 2.9489 1.8902 -3.4078 C.ar 1 LIG1 -0.0573 2 C -0.9326 0.3694 -2.7780 C.ar 1 LIG1 -0.0387 3 C 2.3838 2.0315 -4.6751 C.ar 1 LIG1 -0.0396 4 C -0.9825 0.5665 -4.1579 C.ar 1 LIG1 -0.0351 5 C 4.2166 1.3251 -3.2684 C.ar 1 LIG1 -0.0256 6 C 1.5777 2.1333 -10.0644 C.ar 1 LIG1 -0.0318 7 C -3.0773 1.4571 -2.5450 C.ar 1 LIG1 0.0029 8 C 0.6619 2.2337 -11.0903 C.ar 1 LIG1 0.0042 9 C 0.8518 1.9298 -8.8630 C.ar 1 LIG1 0.0588 10 C 4.3540 1.0425 -5.6638 C.ar 1 LIG1 0.0927 11 C -1.9800 0.8147 -1.9715 C.ar 1 LIG1 0.0334 12 C 3.0863 1.6076 -5.8032 C.ar 1 LIG1 0.0474 13 C -2.0798 1.2089 -4.7314 C.ar 1 LIG1 0.0759 14 C -3.1272 1.6543 -3.9250 C.ar 1 LIG1 0.1429 15 C 4.9191 0.9012 -4.3964 C.ar 1 LIG1 0.1373 16 C -0.4956 1.9122 -9.2018 C.ar 1 LIG1 0.1451 17 C 1.1593 1.7555 -7.5144 C.ar 1 LIG1 0.1373 18 C -1.1071 1.5869 -7.0925 C.ar 1 LIG1 0.2232 19 C 5.1102 0.5907 -6.8251 C.cat 1 LIG1 0.2461 20 C -3.1770 0.4475 0.1682 C.3 1 LIG1 0.0263 21 C -0.8080 1.2052 0.1554 C.3 1 LIG1 0.0263 22 C -2.9046 -0.2416 1.5081 C.3 1 LIG1 0.0297 23 C -0.6165 0.4918 1.4965 C.3 1 LIG1 0.0297 24 C -2.9249 -0.6534 3.9855 C.3 1 LIG1 0.0021 25 C -0.9918 0.7284 4.3753 C.3 1 LIG1 0.0021 26 C -4.1393 3.7023 -4.5859 C.3 1 LIG1 0.0789 27 N -1.5324 1.7444 -8.3624 N.ar 1 LIG1 -0.1963 28 N 0.1595 1.5818 -6.6193 N.ar 1 LIG1 -0.1984 29 N -0.5934 2.0971 -10.5553 N.ar 1 LIG1 -0.3456 30 N -1.9303 0.6152 -0.5871 N.pl3 1 LIG1 -0.3273 31 N -1.8698 0.4776 2.2567 N.3 1 LIG1 -0.2378 32 N 4.9352 -0.7261 -7.2355 N.am 1 LIG1 -0.3252 33 N 2.4959 1.7585 -7.0757 N.pl3 1 LIG1 -0.2981 34 N -2.1168 1.4031 -6.1296 N.pl3 1 LIG1 -0.2806 35 N -1.6435 -0.1961 3.4512 N.3 1 LIG1 -0.2464 36 O 5.8959 1.3482 -7.4177 O.2 1 LIG1 -0.2703 37 O -4.2084 2.2831 -4.4666 O.3 1 LIG1 -0.4932 38 F 6.1366 0.3595 -4.2492 F 1 LIG1 -0.2046 39 H 2.3941 2.2249 -2.5170 H 1 LIG1 0.0619 40 H -0.0661 -0.1379 -2.3251 H 1 LIG1 0.0637 41 H 1.3828 2.4778 -4.7851 H 1 LIG1 0.0636 42 H -0.1554 0.2149 -4.7947 H 1 LIG1 0.0638 43 H 4.6629 1.2136 -2.2675 H 1 LIG1 0.0646 44 H 2.6730 2.1991 -10.1604 H 1 LIG1 0.0640 45 H -3.9044 1.8087 -1.9082 H 1 LIG1 0.0673 46 H 0.8975 2.3954 -12.1541 H 1 LIG1 0.0807 47 H -3.6683 1.4613 0.3424 H 1 LIG1 0.0477 48 H -3.8839 -0.2084 -0.4398 H 1 LIG1 0.0477 49 H 0.1477 1.1394 -0.4627 H 1 LIG1 0.0477 50 H -1.0445 2.3017 0.3587 H 1 LIG1 0.0477 51 H -2.5824 -1.3212 1.3343 H 1 LIG1 0.0456 52 H -3.8658 -0.2341 2.1210 H 1 LIG1 0.0456 53 H 0.2014 1.0075 2.1005 H 1 LIG1 0.0456 54 H -0.3051 -0.5856 1.2920 H 1 LIG1 0.0456 55 H -2.7521 -1.2081 4.9664 H 1 LIG1 0.0405 56 H -3.4457 -1.3340 3.2337 H 1 LIG1 0.0405 57 H -3.5941 0.2492 4.1783 H 1 LIG1 0.0405 58 H -0.7941 0.2000 5.3659 H 1 LIG1 0.0405 59 H -1.6461 1.6470 4.5416 H 1 LIG1 0.0405 60 H -0.0001 1.0688 3.9277 H 1 LIG1 0.0405 61 H -5.1041 4.0925 -5.0512 H 1 LIG1 0.0660 62 H -3.2438 4.0015 -5.2248 H 1 LIG1 0.0660 63 H -4.0113 4.1597 -3.5496 H 1 LIG1 0.0660 64 H -1.5187 2.1303 -11.1162 H 1 LIG1 0.1668 65 H 4.2456 -1.3710 -6.7060 H 1 LIG1 0.1453 66 H 5.4885 -1.1065 -8.0846 H 1 LIG1 0.1453 67 H 3.2138 1.9058 -7.8724 H 1 LIG1 0.1536 68 H -3.1179 1.4124 -6.5414 H 1 LIG1 0.1551 @BOND 1 1 3 ar 2 1 5 ar 3 1 39 1 4 2 4 ar 5 2 11 ar 6 2 40 1 7 3 12 ar 8 3 41 1 9 4 13 ar 10 4 42 1 11 5 15 ar 12 5 43 1 13 6 8 ar 14 6 9 ar 15 6 44 1 16 7 11 ar 17 7 14 ar 18 7 45 1 19 8 29 ar 20 8 46 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 30 1 27 12 33 1 28 13 14 ar 29 13 34 1 30 14 37 1 31 15 38 1 32 16 27 ar 33 16 29 ar 34 17 28 ar 35 17 33 1 36 18 27 ar 37 18 28 ar 38 18 34 1 39 19 32 am 40 19 36 2 41 20 22 1 42 20 30 1 43 20 47 1 44 20 48 1 45 21 23 1 46 21 30 1 47 21 49 1 48 21 50 1 49 22 31 1 50 22 51 1 51 22 52 1 52 23 31 1 53 23 53 1 54 23 54 1 55 24 35 1 56 24 55 1 57 24 56 1 58 24 57 1 59 25 35 1 60 25 58 1 61 25 59 1 62 25 60 1 63 26 37 1 64 26 61 1 65 26 62 1 66 26 63 1 67 29 64 1 68 31 35 1 69 32 65 1 70 32 66 1 71 33 67 1 72 34 68 1 @MOLECULE 1_2 68 72 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C 0.1507 -3.4941 -4.0827 C.ar 1 LIG1 -0.0573 2 C -0.9326 0.3694 -2.7780 C.ar 1 LIG1 -0.0387 3 C -0.1605 -2.8661 -5.2886 C.ar 1 LIG1 -0.0396 4 C -0.9825 0.5665 -4.1579 C.ar 1 LIG1 -0.0351 5 C 1.3271 -4.2344 -3.9650 C.ar 1 LIG1 -0.0256 6 C -0.1632 -1.2210 -10.4842 C.ar 1 LIG1 -0.0318 7 C -3.0773 1.4571 -2.5450 C.ar 1 LIG1 0.0029 8 C -0.6710 -0.3364 -11.4119 C.ar 1 LIG1 0.0042 9 C -0.5418 -0.7555 -9.1990 C.ar 1 LIG1 0.0588 10 C 1.8810 -3.7189 -6.2594 C.ar 1 LIG1 0.0927 11 C -1.9800 0.8147 -1.9715 C.ar 1 LIG1 0.0334 12 C 0.7046 -2.9785 -6.3770 C.ar 1 LIG1 0.0474 13 C -2.0798 1.2089 -4.7314 C.ar 1 LIG1 0.0759 14 C -3.1272 1.6543 -3.9250 C.ar 1 LIG1 0.1429 15 C 2.1922 -4.3468 -5.0534 C.ar 1 LIG1 0.1373 16 C -1.2759 0.4088 -9.3899 C.ar 1 LIG1 0.1451 17 C -0.3590 -1.1697 -7.8805 C.ar 1 LIG1 0.1373 18 C -1.5815 0.6728 -7.2068 C.ar 1 LIG1 0.2232 19 C 2.8029 -3.8533 -7.3804 C.cat 1 LIG1 0.2461 20 C -0.6320 0.5756 0.0952 C.3 1 LIG1 0.0263 21 C -3.0036 -0.1717 0.0358 C.3 1 LIG1 0.0263 22 C -0.8024 0.8561 1.5907 C.3 1 LIG1 0.0297 23 C -3.0930 0.1326 1.5337 C.3 1 LIG1 0.0297 24 C -0.6037 0.5528 4.0759 C.3 1 LIG1 0.0021 25 C -2.5186 -0.9024 4.1951 C.3 1 LIG1 0.0021 26 C -5.3045 1.4613 -4.8618 C.3 1 LIG1 0.0789 27 N -1.8274 1.1761 -8.4335 N.ar 1 LIG1 -0.1963 28 N -0.8897 -0.4397 -6.8723 N.ar 1 LIG1 -0.1984 29 N -1.3453 0.6484 -10.7366 N.ar 1 LIG1 -0.3456 30 N -1.9303 0.6152 -0.5871 N.pl3 1 LIG1 -0.3273 31 N -1.7892 -0.0554 2.1769 N.3 1 LIG1 -0.2378 32 N 3.8093 -2.9021 -7.5046 N.am 1 LIG1 -0.3252 33 N 0.3703 -2.3366 -7.5881 N.pl3 1 LIG1 -0.2981 34 N -2.1168 1.4031 -6.1296 N.pl3 1 LIG1 -0.2806 35 N -1.9241 0.2517 3.5258 N.3 1 LIG1 -0.2464 36 O 2.6851 -4.7738 -8.2056 O.2 1 LIG1 -0.2703 37 O -4.2084 2.2831 -4.4666 O.3 1 LIG1 -0.4932 38 F 3.3197 -5.0613 -4.9277 F 1 LIG1 -0.2046 39 H -0.5325 -3.4055 -3.2233 H 1 LIG1 0.0619 40 H -0.0661 -0.1379 -2.3251 H 1 LIG1 0.0637 41 H -1.0894 -2.2814 -5.3814 H 1 LIG1 0.0636 42 H -0.1554 0.2149 -4.7947 H 1 LIG1 0.0638 43 H 1.5729 -4.7302 -3.0126 H 1 LIG1 0.0646 44 H 0.4285 -2.1243 -10.7015 H 1 LIG1 0.0640 45 H -3.9044 1.8087 -1.9082 H 1 LIG1 0.0673 46 H -0.5552 -0.4082 -12.5049 H 1 LIG1 0.0807 47 H -0.1400 -0.4412 -0.0586 H 1 LIG1 0.0477 48 H 0.0371 1.3834 -0.3513 H 1 LIG1 0.0477 49 H -3.9996 0.0561 -0.4698 H 1 LIG1 0.0477 50 H -2.7646 -1.2786 -0.0956 H 1 LIG1 0.0477 51 H -1.1250 1.9376 1.7515 H 1 LIG1 0.0456 52 H 0.1994 0.6858 2.1074 H 1 LIG1 0.0456 53 H -3.8715 -0.5407 2.0237 H 1 LIG1 0.0456 54 H -3.4071 1.2207 1.6638 H 1 LIG1 0.0456 55 H -0.7015 0.8065 5.1830 H 1 LIG1 0.0405 56 H -0.1302 1.4231 3.5119 H 1 LIG1 0.0405 57 H 0.0683 -0.3606 3.9587 H 1 LIG1 0.0405 58 H -2.6407 -0.6769 5.3059 H 1 LIG1 0.0405 59 H -1.8636 -1.8239 4.0492 H 1 LIG1 0.0405 60 H -3.5427 -1.1127 3.7406 H 1 LIG1 0.0405 61 H -6.1328 2.1140 -5.2947 H 1 LIG1 0.0660 62 H -5.6949 0.8683 -3.9699 H 1 LIG1 0.0660 63 H -4.9529 0.7250 -5.6579 H 1 LIG1 0.0660 64 H -1.8539 1.4858 -11.1969 H 1 LIG1 0.1668 65 H 3.8957 -2.1071 -6.7750 H 1 LIG1 0.1453 66 H 4.5065 -2.9565 -8.3309 H 1 LIG1 0.1453 67 H 0.7504 -2.8423 -8.4665 H 1 LIG1 0.1536 68 H -2.6641 2.2867 -6.4320 H 1 LIG1 0.1551 @BOND 1 1 3 ar 2 1 5 ar 3 1 39 1 4 2 4 ar 5 2 11 ar 6 2 40 1 7 3 12 ar 8 3 41 1 9 4 13 ar 10 4 42 1 11 5 15 ar 12 5 43 1 13 6 8 ar 14 6 9 ar 15 6 44 1 16 7 11 ar 17 7 14 ar 18 7 45 1 19 8 29 ar 20 8 46 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 30 1 27 12 33 1 28 13 14 ar 29 13 34 1 30 14 37 1 31 15 38 1 32 16 27 ar 33 16 29 ar 34 17 28 ar 35 17 33 1 36 18 27 ar 37 18 28 ar 38 18 34 1 39 19 32 am 40 19 36 2 41 20 22 1 42 20 30 1 43 20 47 1 44 20 48 1 45 21 23 1 46 21 30 1 47 21 49 1 48 21 50 1 49 22 31 1 50 22 51 1 51 22 52 1 52 23 31 1 53 23 53 1 54 23 54 1 55 24 35 1 56 24 55 1 57 24 56 1 58 24 57 1 59 25 35 1 60 25 58 1 61 25 59 1 62 25 60 1 63 26 37 1 64 26 61 1 65 26 62 1 66 26 63 1 67 29 64 1 68 31 35 1 69 32 65 1 70 32 66 1 71 33 67 1 72 34 68 1 @MOLECULE 1_3 68 72 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C 0.1507 -3.4941 -4.0827 C.ar 1 LIG1 -0.0573 2 C -0.9326 0.3694 -2.7780 C.ar 1 LIG1 -0.0387 3 C -0.1605 -2.8661 -5.2886 C.ar 1 LIG1 -0.0396 4 C -0.9825 0.5665 -4.1579 C.ar 1 LIG1 -0.0351 5 C 1.3271 -4.2344 -3.9650 C.ar 1 LIG1 -0.0256 6 C -0.1632 -1.2210 -10.4842 C.ar 1 LIG1 -0.0318 7 C -3.0773 1.4571 -2.5450 C.ar 1 LIG1 0.0029 8 C -0.6710 -0.3364 -11.4119 C.ar 1 LIG1 0.0042 9 C -0.5418 -0.7555 -9.1990 C.ar 1 LIG1 0.0588 10 C 1.8810 -3.7189 -6.2594 C.ar 1 LIG1 0.0927 11 C -1.9800 0.8147 -1.9715 C.ar 1 LIG1 0.0334 12 C 0.7046 -2.9785 -6.3770 C.ar 1 LIG1 0.0474 13 C -2.0798 1.2089 -4.7314 C.ar 1 LIG1 0.0759 14 C -3.1272 1.6543 -3.9250 C.ar 1 LIG1 0.1429 15 C 2.1922 -4.3468 -5.0534 C.ar 1 LIG1 0.1373 16 C -1.2759 0.4088 -9.3899 C.ar 1 LIG1 0.1451 17 C -0.3590 -1.1697 -7.8805 C.ar 1 LIG1 0.1373 18 C -1.5815 0.6728 -7.2068 C.ar 1 LIG1 0.2232 19 C 2.8029 -3.8533 -7.3804 C.cat 1 LIG1 0.2461 20 C -1.9626 1.7716 0.3153 C.3 1 LIG1 0.0263 21 C -1.2163 -0.5670 -0.0854 C.3 1 LIG1 0.0263 22 C -2.4023 1.3455 1.7187 C.3 1 LIG1 0.0297 23 C -1.6797 -0.9133 1.3322 C.3 1 LIG1 0.0297 24 C -2.3673 1.0961 4.2176 C.3 1 LIG1 0.0021 25 C -0.9358 -0.8389 4.1474 C.3 1 LIG1 0.0021 26 C -5.3045 1.4613 -4.8618 C.3 1 LIG1 0.0789 27 N -1.8274 1.1761 -8.4335 N.ar 1 LIG1 -0.1963 28 N -0.8897 -0.4397 -6.8723 N.ar 1 LIG1 -0.1984 29 N -1.3453 0.6484 -10.7366 N.ar 1 LIG1 -0.3456 30 N -1.9303 0.6152 -0.5871 N.pl3 1 LIG1 -0.3273 31 N -1.5602 0.2524 2.2131 N.3 1 LIG1 -0.2378 32 N 2.6115 -4.9233 -8.2473 N.am 1 LIG1 -0.3252 33 N 0.3703 -2.3366 -7.5881 N.pl3 1 LIG1 -0.2981 34 N -2.1168 1.4031 -6.1296 N.pl3 1 LIG1 -0.2806 35 N -2.0106 -0.1123 3.4764 N.3 1 LIG1 -0.2464 36 O 3.7366 -3.0517 -7.5473 O.2 1 LIG1 -0.2703 37 O -4.2084 2.2831 -4.4666 O.3 1 LIG1 -0.4932 38 F 3.3197 -5.0613 -4.9277 F 1 LIG1 -0.2046 39 H -0.5325 -3.4055 -3.2233 H 1 LIG1 0.0619 40 H -0.0661 -0.1379 -2.3251 H 1 LIG1 0.0637 41 H -1.0894 -2.2814 -5.3814 H 1 LIG1 0.0636 42 H -0.1554 0.2149 -4.7947 H 1 LIG1 0.0638 43 H 1.5729 -4.7302 -3.0126 H 1 LIG1 0.0646 44 H 0.4285 -2.1243 -10.7015 H 1 LIG1 0.0640 45 H -3.9044 1.8087 -1.9082 H 1 LIG1 0.0673 46 H -0.5552 -0.4082 -12.5049 H 1 LIG1 0.0807 47 H -0.9345 2.2623 0.3595 H 1 LIG1 0.0477 48 H -2.7170 2.5253 -0.0879 H 1 LIG1 0.0477 49 H -1.3898 -1.4533 -0.7811 H 1 LIG1 0.0477 50 H -0.1014 -0.3311 -0.0548 H 1 LIG1 0.0477 51 H -3.4952 1.0216 1.7046 H 1 LIG1 0.0456 52 H -2.2873 2.2367 2.4202 H 1 LIG1 0.0456 53 H -1.0638 -1.7796 1.7443 H 1 LIG1 0.0456 54 H -2.7759 -1.2233 1.2890 H 1 LIG1 0.0456 55 H -2.7386 0.8095 5.2566 H 1 LIG1 0.0405 56 H -3.1713 1.6794 3.6581 H 1 LIG1 0.0405 57 H -1.4457 1.7594 4.3188 H 1 LIG1 0.0405 58 H -1.2795 -1.1507 5.1887 H 1 LIG1 0.0405 59 H -0.0031 -0.1872 4.2183 H 1 LIG1 0.0405 60 H -0.6791 -1.7707 3.5429 H 1 LIG1 0.0405 61 H -6.1328 2.1140 -5.2947 H 1 LIG1 0.0660 62 H -5.6949 0.8683 -3.9699 H 1 LIG1 0.0660 63 H -4.9529 0.7250 -5.6579 H 1 LIG1 0.0660 64 H -1.8539 1.4858 -11.1969 H 1 LIG1 0.1668 65 H 1.7917 -5.6114 -8.0851 H 1 LIG1 0.1453 66 H 3.2823 -5.0683 -9.0845 H 1 LIG1 0.1453 67 H 0.7504 -2.8423 -8.4665 H 1 LIG1 0.1536 68 H -2.6641 2.2867 -6.4320 H 1 LIG1 0.1551 @BOND 1 1 3 ar 2 1 5 ar 3 1 39 1 4 2 4 ar 5 2 11 ar 6 2 40 1 7 3 12 ar 8 3 41 1 9 4 13 ar 10 4 42 1 11 5 15 ar 12 5 43 1 13 6 8 ar 14 6 9 ar 15 6 44 1 16 7 11 ar 17 7 14 ar 18 7 45 1 19 8 29 ar 20 8 46 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 30 1 27 12 33 1 28 13 14 ar 29 13 34 1 30 14 37 1 31 15 38 1 32 16 27 ar 33 16 29 ar 34 17 28 ar 35 17 33 1 36 18 27 ar 37 18 28 ar 38 18 34 1 39 19 32 am 40 19 36 2 41 20 22 1 42 20 30 1 43 20 47 1 44 20 48 1 45 21 23 1 46 21 30 1 47 21 49 1 48 21 50 1 49 22 31 1 50 22 51 1 51 22 52 1 52 23 31 1 53 23 53 1 54 23 54 1 55 24 35 1 56 24 55 1 57 24 56 1 58 24 57 1 59 25 35 1 60 25 58 1 61 25 59 1 62 25 60 1 63 26 37 1 64 26 61 1 65 26 62 1 66 26 63 1 67 29 64 1 68 31 35 1 69 32 65 1 70 32 66 1 71 33 67 1 72 34 68 1 @MOLECULE 1_4 68 72 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C 2.9489 1.8902 -3.4078 C.ar 1 LIG1 -0.0573 2 C -0.9326 0.3694 -2.7780 C.ar 1 LIG1 -0.0387 3 C 2.3838 2.0315 -4.6751 C.ar 1 LIG1 -0.0396 4 C -0.9825 0.5665 -4.1579 C.ar 1 LIG1 -0.0351 5 C 4.2166 1.3251 -3.2684 C.ar 1 LIG1 -0.0256 6 C 1.5777 2.1333 -10.0644 C.ar 1 LIG1 -0.0318 7 C -3.0773 1.4571 -2.5450 C.ar 1 LIG1 0.0029 8 C 0.6619 2.2337 -11.0903 C.ar 1 LIG1 0.0042 9 C 0.8518 1.9298 -8.8630 C.ar 1 LIG1 0.0588 10 C 4.3540 1.0425 -5.6638 C.ar 1 LIG1 0.0927 11 C -1.9800 0.8147 -1.9715 C.ar 1 LIG1 0.0334 12 C 3.0863 1.6076 -5.8032 C.ar 1 LIG1 0.0474 13 C -2.0798 1.2089 -4.7314 C.ar 1 LIG1 0.0759 14 C -3.1272 1.6543 -3.9250 C.ar 1 LIG1 0.1429 15 C 4.9191 0.9012 -4.3964 C.ar 1 LIG1 0.1373 16 C -0.4956 1.9122 -9.2018 C.ar 1 LIG1 0.1451 17 C 1.1593 1.7555 -7.5144 C.ar 1 LIG1 0.1373 18 C -1.1071 1.5869 -7.0925 C.ar 1 LIG1 0.2232 19 C 5.1102 0.5907 -6.8251 C.cat 1 LIG1 0.2461 20 C -1.9626 1.7716 0.3153 C.3 1 LIG1 0.0263 21 C -1.2163 -0.5670 -0.0854 C.3 1 LIG1 0.0263 22 C -2.4023 1.3455 1.7187 C.3 1 LIG1 0.0297 23 C -1.6797 -0.9133 1.3322 C.3 1 LIG1 0.0297 24 C -2.3673 1.0961 4.2176 C.3 1 LIG1 0.0021 25 C -0.9358 -0.8389 4.1474 C.3 1 LIG1 0.0021 26 C -4.1393 3.7023 -4.5859 C.3 1 LIG1 0.0789 27 N -1.5324 1.7444 -8.3624 N.ar 1 LIG1 -0.1963 28 N 0.1595 1.5818 -6.6193 N.ar 1 LIG1 -0.1984 29 N -0.5934 2.0971 -10.5553 N.ar 1 LIG1 -0.3456 30 N -1.9303 0.6152 -0.5871 N.pl3 1 LIG1 -0.3273 31 N -1.5602 0.2524 2.2131 N.3 1 LIG1 -0.2378 32 N 5.9538 1.5081 -7.4413 N.am 1 LIG1 -0.3252 33 N 2.4959 1.7585 -7.0757 N.pl3 1 LIG1 -0.2981 34 N -2.1168 1.4031 -6.1296 N.pl3 1 LIG1 -0.2806 35 N -2.0106 -0.1123 3.4764 N.3 1 LIG1 -0.2464 36 O 4.9938 -0.5666 -7.2603 O.2 1 LIG1 -0.2703 37 O -4.2084 2.2831 -4.4666 O.3 1 LIG1 -0.4932 38 F 6.1366 0.3595 -4.2492 F 1 LIG1 -0.2046 39 H 2.3941 2.2249 -2.5170 H 1 LIG1 0.0619 40 H -0.0661 -0.1379 -2.3251 H 1 LIG1 0.0637 41 H 1.3828 2.4778 -4.7851 H 1 LIG1 0.0636 42 H -0.1554 0.2149 -4.7947 H 1 LIG1 0.0638 43 H 4.6629 1.2136 -2.2675 H 1 LIG1 0.0646 44 H 2.6730 2.1991 -10.1604 H 1 LIG1 0.0640 45 H -3.9044 1.8087 -1.9082 H 1 LIG1 0.0673 46 H 0.8975 2.3954 -12.1541 H 1 LIG1 0.0807 47 H -0.9345 2.2623 0.3595 H 1 LIG1 0.0477 48 H -2.7170 2.5253 -0.0879 H 1 LIG1 0.0477 49 H -1.3898 -1.4533 -0.7811 H 1 LIG1 0.0477 50 H -0.1014 -0.3311 -0.0548 H 1 LIG1 0.0477 51 H -3.4952 1.0216 1.7046 H 1 LIG1 0.0456 52 H -2.2873 2.2367 2.4202 H 1 LIG1 0.0456 53 H -1.0638 -1.7796 1.7443 H 1 LIG1 0.0456 54 H -2.7759 -1.2233 1.2890 H 1 LIG1 0.0456 55 H -2.7386 0.8095 5.2566 H 1 LIG1 0.0405 56 H -3.1713 1.6794 3.6581 H 1 LIG1 0.0405 57 H -1.4457 1.7594 4.3188 H 1 LIG1 0.0405 58 H -1.2795 -1.1507 5.1887 H 1 LIG1 0.0405 59 H -0.0031 -0.1872 4.2183 H 1 LIG1 0.0405 60 H -0.6791 -1.7707 3.5429 H 1 LIG1 0.0405 61 H -5.1041 4.0925 -5.0512 H 1 LIG1 0.0660 62 H -3.2438 4.0015 -5.2248 H 1 LIG1 0.0660 63 H -4.0113 4.1597 -3.5496 H 1 LIG1 0.0660 64 H -1.5187 2.1303 -11.1162 H 1 LIG1 0.1668 65 H 6.0418 2.5124 -7.0469 H 1 LIG1 0.1453 66 H 6.5227 1.2181 -8.3154 H 1 LIG1 0.1453 67 H 3.2138 1.9058 -7.8724 H 1 LIG1 0.1536 68 H -3.1179 1.4124 -6.5414 H 1 LIG1 0.1551 @BOND 1 1 3 ar 2 1 5 ar 3 1 39 1 4 2 4 ar 5 2 11 ar 6 2 40 1 7 3 12 ar 8 3 41 1 9 4 13 ar 10 4 42 1 11 5 15 ar 12 5 43 1 13 6 8 ar 14 6 9 ar 15 6 44 1 16 7 11 ar 17 7 14 ar 18 7 45 1 19 8 29 ar 20 8 46 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 30 1 27 12 33 1 28 13 14 ar 29 13 34 1 30 14 37 1 31 15 38 1 32 16 27 ar 33 16 29 ar 34 17 28 ar 35 17 33 1 36 18 27 ar 37 18 28 ar 38 18 34 1 39 19 32 am 40 19 36 2 41 20 22 1 42 20 30 1 43 20 47 1 44 20 48 1 45 21 23 1 46 21 30 1 47 21 49 1 48 21 50 1 49 22 31 1 50 22 51 1 51 22 52 1 52 23 31 1 53 23 53 1 54 23 54 1 55 24 35 1 56 24 55 1 57 24 56 1 58 24 57 1 59 25 35 1 60 25 58 1 61 25 59 1 62 25 60 1 63 26 37 1 64 26 61 1 65 26 62 1 66 26 63 1 67 29 64 1 68 31 35 1 69 32 65 1 70 32 66 1 71 33 67 1 72 34 68 1 @MOLECULE 1_5 68 72 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -4.6060 2.6234 -11.1921 C.ar 1 LIG1 -0.0573 2 C -0.9326 0.3694 -2.7780 C.ar 1 LIG1 -0.0387 3 C -3.3515 2.5854 -10.5837 C.ar 1 LIG1 -0.0396 4 C -0.9825 0.5665 -4.1579 C.ar 1 LIG1 -0.0351 5 C -4.7541 2.1983 -12.5123 C.ar 1 LIG1 -0.0256 6 C 1.9928 2.0932 -9.6368 C.ar 1 LIG1 -0.0318 7 C -3.0773 1.4571 -2.5450 C.ar 1 LIG1 0.0029 8 C 2.9917 2.0080 -8.6902 C.ar 1 LIG1 0.0042 9 C 0.7535 1.9391 -8.9642 C.ar 1 LIG1 0.0588 10 C -2.3929 1.6972 -12.6158 C.ar 1 LIG1 0.0927 11 C -1.9800 0.8147 -1.9715 C.ar 1 LIG1 0.0334 12 C -2.2449 2.1223 -11.2955 C.ar 1 LIG1 0.0474 13 C -2.0798 1.2089 -4.7314 C.ar 1 LIG1 0.0759 14 C -3.1272 1.6543 -3.9250 C.ar 1 LIG1 0.1429 15 C -3.6476 1.7352 -13.2242 C.ar 1 LIG1 0.1373 16 C 1.0430 1.7642 -7.6165 C.ar 1 LIG1 0.1451 17 C -0.5941 1.9241 -9.3209 C.ar 1 LIG1 0.1373 18 C -1.1071 1.5869 -7.0925 C.ar 1 LIG1 0.2232 19 C -1.2540 1.2089 -13.3833 C.cat 1 LIG1 0.2461 20 C -3.1770 0.4475 0.1682 C.3 1 LIG1 0.0263 21 C -0.8080 1.2052 0.1554 C.3 1 LIG1 0.0263 22 C -2.9046 -0.2416 1.5081 C.3 1 LIG1 0.0297 23 C -0.6165 0.4918 1.4965 C.3 1 LIG1 0.0297 24 C -2.9249 -0.6534 3.9855 C.3 1 LIG1 0.0021 25 C -0.9918 0.7284 4.3753 C.3 1 LIG1 0.0021 26 C -4.1393 3.7023 -4.5859 C.3 1 LIG1 0.0789 27 N 0.1568 1.5820 -6.6220 N.ar 1 LIG1 -0.1963 28 N -1.5350 1.7447 -8.3653 N.ar 1 LIG1 -0.1984 29 N 2.4037 1.8091 -7.4674 N.ar 1 LIG1 -0.3456 30 N -1.9303 0.6152 -0.5871 N.pl3 1 LIG1 -0.3273 31 N -1.8698 0.4776 2.2567 N.3 1 LIG1 -0.2378 32 N -0.9760 -0.1522 -13.3284 N.am 1 LIG1 -0.3252 33 N -0.9847 2.0933 -10.6617 N.pl3 1 LIG1 -0.2981 34 N -2.1168 1.4031 -6.1296 N.pl3 1 LIG1 -0.2806 35 N -1.6435 -0.1961 3.4512 N.3 1 LIG1 -0.2464 36 O -0.5459 1.9818 -14.0491 O.2 1 LIG1 -0.2703 37 O -4.2084 2.2831 -4.4666 O.3 1 LIG1 -0.4932 38 F -3.8029 1.3296 -14.4926 F 1 LIG1 -0.2046 39 H -5.4798 2.9891 -10.6300 H 1 LIG1 0.0619 40 H -0.0661 -0.1379 -2.3251 H 1 LIG1 0.0637 41 H -3.2346 2.9211 -9.5411 H 1 LIG1 0.0636 42 H -0.1554 0.2149 -4.7947 H 1 LIG1 0.0638 43 H -5.7449 2.2283 -12.9927 H 1 LIG1 0.0646 44 H 2.1318 2.2519 -10.7179 H 1 LIG1 0.0640 45 H -3.9044 1.8087 -1.9082 H 1 LIG1 0.0673 46 H 4.0734 2.0861 -8.8826 H 1 LIG1 0.0807 47 H -3.6683 1.4613 0.3424 H 1 LIG1 0.0477 48 H -3.8839 -0.2084 -0.4398 H 1 LIG1 0.0477 49 H 0.1477 1.1394 -0.4627 H 1 LIG1 0.0477 50 H -1.0445 2.3017 0.3587 H 1 LIG1 0.0477 51 H -2.5824 -1.3212 1.3343 H 1 LIG1 0.0456 52 H -3.8658 -0.2341 2.1210 H 1 LIG1 0.0456 53 H 0.2014 1.0075 2.1005 H 1 LIG1 0.0456 54 H -0.3051 -0.5856 1.2920 H 1 LIG1 0.0456 55 H -2.7521 -1.2081 4.9664 H 1 LIG1 0.0405 56 H -3.4457 -1.3340 3.2337 H 1 LIG1 0.0405 57 H -3.5941 0.2492 4.1783 H 1 LIG1 0.0405 58 H -0.7941 0.2000 5.3659 H 1 LIG1 0.0405 59 H -1.6461 1.6470 4.5416 H 1 LIG1 0.0405 60 H -0.0001 1.0688 3.9277 H 1 LIG1 0.0405 61 H -5.1041 4.0925 -5.0512 H 1 LIG1 0.0660 62 H -3.2438 4.0015 -5.2248 H 1 LIG1 0.0660 63 H -4.0113 4.1597 -3.5496 H 1 LIG1 0.0660 64 H 2.9333 1.7038 -6.5292 H 1 LIG1 0.1668 65 H -1.6051 -0.8099 -12.7424 H 1 LIG1 0.1453 66 H -0.1304 -0.5543 -13.8717 H 1 LIG1 0.1453 67 H -0.1536 2.2280 -11.3421 H 1 LIG1 0.1536 68 H -3.1179 1.4124 -6.5414 H 1 LIG1 0.1551 @BOND 1 1 3 ar 2 1 5 ar 3 1 39 1 4 2 4 ar 5 2 11 ar 6 2 40 1 7 3 12 ar 8 3 41 1 9 4 13 ar 10 4 42 1 11 5 15 ar 12 5 43 1 13 6 8 ar 14 6 9 ar 15 6 44 1 16 7 11 ar 17 7 14 ar 18 7 45 1 19 8 29 ar 20 8 46 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 30 1 27 12 33 1 28 13 14 ar 29 13 34 1 30 14 37 1 31 15 38 1 32 16 27 ar 33 16 29 ar 34 17 28 ar 35 17 33 1 36 18 27 ar 37 18 28 ar 38 18 34 1 39 19 32 am 40 19 36 2 41 20 22 1 42 20 30 1 43 20 47 1 44 20 48 1 45 21 23 1 46 21 30 1 47 21 49 1 48 21 50 1 49 22 31 1 50 22 51 1 51 22 52 1 52 23 31 1 53 23 53 1 54 23 54 1 55 24 35 1 56 24 55 1 57 24 56 1 58 24 57 1 59 25 35 1 60 25 58 1 61 25 59 1 62 25 60 1 63 26 37 1 64 26 61 1 65 26 62 1 66 26 63 1 67 29 64 1 68 31 35 1 69 32 65 1 70 32 66 1 71 33 67 1 72 34 68 1 @MOLECULE 1_6 68 72 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -4.0310 3.7258 -11.0538 C.ar 1 LIG1 -0.0573 2 C -0.9326 0.3694 -2.7780 C.ar 1 LIG1 -0.0387 3 C -3.3365 2.6124 -10.5811 C.ar 1 LIG1 -0.0396 4 C -0.9825 0.5665 -4.1579 C.ar 1 LIG1 -0.0351 5 C -3.6369 4.3408 -12.2421 C.ar 1 LIG1 -0.0256 6 C 0.0667 -1.6176 -10.1011 C.ar 1 LIG1 -0.0318 7 C -3.0773 1.4571 -2.5450 C.ar 1 LIG1 0.0029 8 C 0.6186 -2.5623 -9.2621 C.ar 1 LIG1 0.0042 9 C -0.5964 -0.6617 -9.2897 C.ar 1 LIG1 0.0588 10 C -1.8537 2.7290 -12.4849 C.ar 1 LIG1 0.0927 11 C -1.9800 0.8147 -1.9715 C.ar 1 LIG1 0.0334 12 C -2.2479 2.1140 -11.2966 C.ar 1 LIG1 0.0474 13 C -2.0798 1.2089 -4.7314 C.ar 1 LIG1 0.0759 14 C -3.1272 1.6543 -3.9250 C.ar 1 LIG1 0.1429 15 C -2.5483 3.8424 -12.9577 C.ar 1 LIG1 0.1373 16 C -0.4233 -1.0607 -7.9700 C.ar 1 LIG1 0.1451 17 C -1.3306 0.5049 -9.4986 C.ar 1 LIG1 0.1373 18 C -1.5815 0.6728 -7.2068 C.ar 1 LIG1 0.2232 19 C -0.7198 2.2296 -13.2527 C.cat 1 LIG1 0.2461 20 C -0.6320 0.5756 0.0952 C.3 1 LIG1 0.0263 21 C -3.0036 -0.1717 0.0358 C.3 1 LIG1 0.0263 22 C -0.8024 0.8561 1.5907 C.3 1 LIG1 0.0297 23 C -3.0930 0.1326 1.5337 C.3 1 LIG1 0.0297 24 C -0.6037 0.5528 4.0759 C.3 1 LIG1 0.0021 25 C -2.5186 -0.9024 4.1951 C.3 1 LIG1 0.0021 26 C -5.3045 1.4613 -4.8618 C.3 1 LIG1 0.0789 27 N -0.8912 -0.4370 -6.8747 N.ar 1 LIG1 -0.1963 28 N -1.8288 1.1787 -8.4361 N.ar 1 LIG1 -0.1984 29 N 0.3157 -2.2138 -7.9708 N.ar 1 LIG1 -0.3456 30 N -1.9303 0.6152 -0.5871 N.pl3 1 LIG1 -0.3273 31 N -1.7892 -0.0554 2.1769 N.3 1 LIG1 -0.2378 32 N 0.5361 2.7488 -12.9588 N.am 1 LIG1 -0.3252 33 N -1.5584 0.9876 -10.8001 N.pl3 1 LIG1 -0.2981 34 N -2.1168 1.4031 -6.1296 N.pl3 1 LIG1 -0.2806 35 N -1.9241 0.2517 3.5258 N.3 1 LIG1 -0.2464 36 O -0.8703 1.3833 -14.1490 O.2 1 LIG1 -0.2703 37 O -4.2084 2.2831 -4.4666 O.3 1 LIG1 -0.4932 38 F -2.1792 4.4426 -14.0984 F 1 LIG1 -0.2046 39 H -4.8907 4.1194 -10.4887 H 1 LIG1 0.0619 40 H -0.0661 -0.1379 -2.3251 H 1 LIG1 0.0637 41 H -3.6477 2.1267 -9.6427 H 1 LIG1 0.0636 42 H -0.1554 0.2149 -4.7947 H 1 LIG1 0.0638 43 H -4.1854 5.2201 -12.6154 H 1 LIG1 0.0646 44 H 0.1293 -1.6071 -11.2008 H 1 LIG1 0.0640 45 H -3.9044 1.8087 -1.9082 H 1 LIG1 0.0673 46 H 1.2012 -3.4433 -9.5745 H 1 LIG1 0.0807 47 H -0.1400 -0.4412 -0.0586 H 1 LIG1 0.0477 48 H 0.0371 1.3834 -0.3513 H 1 LIG1 0.0477 49 H -3.9996 0.0561 -0.4698 H 1 LIG1 0.0477 50 H -2.7646 -1.2786 -0.0956 H 1 LIG1 0.0477 51 H -1.1250 1.9376 1.7515 H 1 LIG1 0.0456 52 H 0.1994 0.6858 2.1074 H 1 LIG1 0.0456 53 H -3.8715 -0.5407 2.0237 H 1 LIG1 0.0456 54 H -3.4071 1.2207 1.6638 H 1 LIG1 0.0456 55 H -0.7015 0.8065 5.1830 H 1 LIG1 0.0405 56 H -0.1302 1.4231 3.5119 H 1 LIG1 0.0405 57 H 0.0683 -0.3606 3.9587 H 1 LIG1 0.0405 58 H -2.6407 -0.6769 5.3059 H 1 LIG1 0.0405 59 H -1.8636 -1.8239 4.0492 H 1 LIG1 0.0405 60 H -3.5427 -1.1127 3.7406 H 1 LIG1 0.0405 61 H -6.1328 2.1140 -5.2947 H 1 LIG1 0.0660 62 H -5.6949 0.8683 -3.9699 H 1 LIG1 0.0660 63 H -4.9529 0.7250 -5.6579 H 1 LIG1 0.0660 64 H 0.6146 -2.7650 -7.0884 H 1 LIG1 0.1668 65 H 0.6469 3.4858 -12.1738 H 1 LIG1 0.1453 66 H 1.4031 2.4160 -13.5150 H 1 LIG1 0.1453 67 H -1.1172 0.3729 -11.5743 H 1 LIG1 0.1536 68 H -2.6641 2.2867 -6.4320 H 1 LIG1 0.1551 @BOND 1 1 3 ar 2 1 5 ar 3 1 39 1 4 2 4 ar 5 2 11 ar 6 2 40 1 7 3 12 ar 8 3 41 1 9 4 13 ar 10 4 42 1 11 5 15 ar 12 5 43 1 13 6 8 ar 14 6 9 ar 15 6 44 1 16 7 11 ar 17 7 14 ar 18 7 45 1 19 8 29 ar 20 8 46 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 30 1 27 12 33 1 28 13 14 ar 29 13 34 1 30 14 37 1 31 15 38 1 32 16 27 ar 33 16 29 ar 34 17 28 ar 35 17 33 1 36 18 27 ar 37 18 28 ar 38 18 34 1 39 19 32 am 40 19 36 2 41 20 22 1 42 20 30 1 43 20 47 1 44 20 48 1 45 21 23 1 46 21 30 1 47 21 49 1 48 21 50 1 49 22 31 1 50 22 51 1 51 22 52 1 52 23 31 1 53 23 53 1 54 23 54 1 55 24 35 1 56 24 55 1 57 24 56 1 58 24 57 1 59 25 35 1 60 25 58 1 61 25 59 1 62 25 60 1 63 26 37 1 64 26 61 1 65 26 62 1 66 26 63 1 67 29 64 1 68 31 35 1 69 32 65 1 70 32 66 1 71 33 67 1 72 34 68 1 @MOLECULE 1_7 68 72 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -4.5479 1.3956 -11.3637 C.ar 1 LIG1 -0.0573 2 C -0.9326 0.3694 -2.7780 C.ar 1 LIG1 -0.0387 3 C -3.2938 1.3797 -10.7534 C.ar 1 LIG1 -0.0396 4 C -0.9825 0.5665 -4.1579 C.ar 1 LIG1 -0.0351 5 C -4.7531 2.1540 -12.5163 C.ar 1 LIG1 -0.0256 6 C 1.9928 2.0932 -9.6368 C.ar 1 LIG1 -0.0318 7 C -3.0773 1.4571 -2.5450 C.ar 1 LIG1 0.0029 8 C 2.9917 2.0080 -8.6902 C.ar 1 LIG1 0.0042 9 C 0.7535 1.9391 -8.9642 C.ar 1 LIG1 0.0588 10 C -2.4501 2.8808 -12.4481 C.ar 1 LIG1 0.0927 11 C -1.9800 0.8147 -1.9715 C.ar 1 LIG1 0.0334 12 C -2.2449 2.1223 -11.2955 C.ar 1 LIG1 0.0474 13 C -2.0798 1.2089 -4.7314 C.ar 1 LIG1 0.0759 14 C -3.1272 1.6543 -3.9250 C.ar 1 LIG1 0.1429 15 C -3.7042 2.8966 -13.0584 C.ar 1 LIG1 0.1373 16 C 1.0430 1.7642 -7.6165 C.ar 1 LIG1 0.1451 17 C -0.5941 1.9241 -9.3209 C.ar 1 LIG1 0.1373 18 C -1.1071 1.5869 -7.0925 C.ar 1 LIG1 0.2232 19 C -1.3721 3.6664 -13.0359 C.cat 1 LIG1 0.2461 20 C -3.1770 0.4475 0.1682 C.3 1 LIG1 0.0263 21 C -0.8080 1.2052 0.1554 C.3 1 LIG1 0.0263 22 C -2.9046 -0.2416 1.5081 C.3 1 LIG1 0.0297 23 C -0.6165 0.4918 1.4965 C.3 1 LIG1 0.0297 24 C -2.9249 -0.6534 3.9855 C.3 1 LIG1 0.0021 25 C -0.9918 0.7284 4.3753 C.3 1 LIG1 0.0021 26 C -4.1393 3.7023 -4.5859 C.3 1 LIG1 0.0789 27 N 0.1568 1.5820 -6.6220 N.ar 1 LIG1 -0.1963 28 N -1.5350 1.7447 -8.3653 N.ar 1 LIG1 -0.1984 29 N 2.4037 1.8091 -7.4674 N.ar 1 LIG1 -0.3456 30 N -1.9303 0.6152 -0.5871 N.pl3 1 LIG1 -0.3273 31 N -1.8698 0.4776 2.2567 N.3 1 LIG1 -0.2378 32 N -1.2211 4.9788 -12.6026 N.am 1 LIG1 -0.3252 33 N -0.9847 2.0933 -10.6617 N.pl3 1 LIG1 -0.2981 34 N -2.1168 1.4031 -6.1296 N.pl3 1 LIG1 -0.2806 35 N -1.6435 -0.1961 3.4512 N.3 1 LIG1 -0.2464 36 O -0.6251 3.1879 -13.9049 O.2 1 LIG1 -0.2703 37 O -4.2084 2.2831 -4.4666 O.3 1 LIG1 -0.4932 38 F -3.9142 3.6217 -14.1664 F 1 LIG1 -0.2046 39 H -5.3763 0.8093 -10.9355 H 1 LIG1 0.0619 40 H -0.0661 -0.1379 -2.3251 H 1 LIG1 0.0637 41 H -3.1317 0.7807 -9.8433 H 1 LIG1 0.0636 42 H -0.1554 0.2149 -4.7947 H 1 LIG1 0.0638 43 H -5.7434 2.1664 -12.9983 H 1 LIG1 0.0646 44 H 2.1318 2.2519 -10.7179 H 1 LIG1 0.0640 45 H -3.9044 1.8087 -1.9082 H 1 LIG1 0.0673 46 H 4.0734 2.0861 -8.8826 H 1 LIG1 0.0807 47 H -3.6683 1.4613 0.3424 H 1 LIG1 0.0477 48 H -3.8839 -0.2084 -0.4398 H 1 LIG1 0.0477 49 H 0.1477 1.1394 -0.4627 H 1 LIG1 0.0477 50 H -1.0445 2.3017 0.3587 H 1 LIG1 0.0477 51 H -2.5824 -1.3212 1.3343 H 1 LIG1 0.0456 52 H -3.8658 -0.2341 2.1210 H 1 LIG1 0.0456 53 H 0.2014 1.0075 2.1005 H 1 LIG1 0.0456 54 H -0.3051 -0.5856 1.2920 H 1 LIG1 0.0456 55 H -2.7521 -1.2081 4.9664 H 1 LIG1 0.0405 56 H -3.4457 -1.3340 3.2337 H 1 LIG1 0.0405 57 H -3.5941 0.2492 4.1783 H 1 LIG1 0.0405 58 H -0.7941 0.2000 5.3659 H 1 LIG1 0.0405 59 H -1.6461 1.6470 4.5416 H 1 LIG1 0.0405 60 H -0.0001 1.0688 3.9277 H 1 LIG1 0.0405 61 H -5.1041 4.0925 -5.0512 H 1 LIG1 0.0660 62 H -3.2438 4.0015 -5.2248 H 1 LIG1 0.0660 63 H -4.0113 4.1597 -3.5496 H 1 LIG1 0.0660 64 H 2.9333 1.7038 -6.5292 H 1 LIG1 0.1668 65 H -1.8823 5.3778 -11.8440 H 1 LIG1 0.1453 66 H -0.4423 5.6016 -13.0238 H 1 LIG1 0.1453 67 H -0.1536 2.2280 -11.3421 H 1 LIG1 0.1536 68 H -3.1179 1.4124 -6.5414 H 1 LIG1 0.1551 @BOND 1 1 3 ar 2 1 5 ar 3 1 39 1 4 2 4 ar 5 2 11 ar 6 2 40 1 7 3 12 ar 8 3 41 1 9 4 13 ar 10 4 42 1 11 5 15 ar 12 5 43 1 13 6 8 ar 14 6 9 ar 15 6 44 1 16 7 11 ar 17 7 14 ar 18 7 45 1 19 8 29 ar 20 8 46 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 30 1 27 12 33 1 28 13 14 ar 29 13 34 1 30 14 37 1 31 15 38 1 32 16 27 ar 33 16 29 ar 34 17 28 ar 35 17 33 1 36 18 27 ar 37 18 28 ar 38 18 34 1 39 19 32 am 40 19 36 2 41 20 22 1 42 20 30 1 43 20 47 1 44 20 48 1 45 21 23 1 46 21 30 1 47 21 49 1 48 21 50 1 49 22 31 1 50 22 51 1 51 22 52 1 52 23 31 1 53 23 53 1 54 23 54 1 55 24 35 1 56 24 55 1 57 24 56 1 58 24 57 1 59 25 35 1 60 25 58 1 61 25 59 1 62 25 60 1 63 26 37 1 64 26 61 1 65 26 62 1 66 26 63 1 67 29 64 1 68 31 35 1 69 32 65 1 70 32 66 1 71 33 67 1 72 34 68 1 @MOLECULE 1_8 68 72 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -2.9867 4.3935 -10.9891 C.ar 1 LIG1 -0.0573 2 C -0.9326 0.3694 -2.7780 C.ar 1 LIG1 -0.0387 3 C -2.3112 3.2684 -10.5164 C.ar 1 LIG1 -0.0396 4 C -0.9825 0.5665 -4.1579 C.ar 1 LIG1 -0.0351 5 C -3.5990 4.3641 -12.2421 C.ar 1 LIG1 -0.0256 6 C 0.0667 -1.6176 -10.1011 C.ar 1 LIG1 -0.0318 7 C -3.0773 1.4571 -2.5450 C.ar 1 LIG1 0.0029 8 C 0.6186 -2.5623 -9.2621 C.ar 1 LIG1 0.0042 9 C -0.5964 -0.6617 -9.2897 C.ar 1 LIG1 0.0588 10 C -2.8600 2.0845 -12.5496 C.ar 1 LIG1 0.0927 11 C -1.9800 0.8147 -1.9715 C.ar 1 LIG1 0.0334 12 C -2.2479 2.1140 -11.2966 C.ar 1 LIG1 0.0474 13 C -2.0798 1.2089 -4.7314 C.ar 1 LIG1 0.0759 14 C -3.1272 1.6543 -3.9250 C.ar 1 LIG1 0.1429 15 C -3.5356 3.2096 -13.0224 C.ar 1 LIG1 0.1373 16 C -0.4233 -1.0607 -7.9700 C.ar 1 LIG1 0.1451 17 C -1.3306 0.5049 -9.4986 C.ar 1 LIG1 0.1373 18 C -1.5815 0.6728 -7.2068 C.ar 1 LIG1 0.2232 19 C -2.8093 0.8918 -13.3861 C.cat 1 LIG1 0.2461 20 C -0.6320 0.5756 0.0952 C.3 1 LIG1 0.0263 21 C -3.0036 -0.1717 0.0358 C.3 1 LIG1 0.0263 22 C -0.8024 0.8561 1.5907 C.3 1 LIG1 0.0297 23 C -3.0930 0.1326 1.5337 C.3 1 LIG1 0.0297 24 C -0.6037 0.5528 4.0759 C.3 1 LIG1 0.0021 25 C -2.5186 -0.9024 4.1951 C.3 1 LIG1 0.0021 26 C -5.3045 1.4613 -4.8618 C.3 1 LIG1 0.0789 27 N -0.8912 -0.4370 -6.8747 N.ar 1 LIG1 -0.1963 28 N -1.8288 1.1787 -8.4361 N.ar 1 LIG1 -0.1984 29 N 0.3157 -2.2138 -7.9708 N.ar 1 LIG1 -0.3456 30 N -1.9303 0.6152 -0.5871 N.pl3 1 LIG1 -0.3273 31 N -1.7892 -0.0554 2.1769 N.3 1 LIG1 -0.2378 32 N -3.8278 -0.0429 -13.2377 N.am 1 LIG1 -0.3252 33 N -1.5584 0.9876 -10.8001 N.pl3 1 LIG1 -0.2981 34 N -2.1168 1.4031 -6.1296 N.pl3 1 LIG1 -0.2806 35 N -1.9241 0.2517 3.5258 N.3 1 LIG1 -0.2464 36 O -1.8816 0.7074 -14.1908 O.2 1 LIG1 -0.2703 37 O -4.2084 2.2831 -4.4666 O.3 1 LIG1 -0.4932 38 F -4.1279 3.1940 -14.2251 F 1 LIG1 -0.2046 39 H -3.0366 5.3052 -10.3730 H 1 LIG1 0.0619 40 H -0.0661 -0.1379 -2.3251 H 1 LIG1 0.0637 41 H -1.8277 3.2916 -9.5269 H 1 LIG1 0.0636 42 H -0.1554 0.2149 -4.7947 H 1 LIG1 0.0638 43 H -4.1326 5.2525 -12.6154 H 1 LIG1 0.0646 44 H 0.1293 -1.6071 -11.2008 H 1 LIG1 0.0640 45 H -3.9044 1.8087 -1.9082 H 1 LIG1 0.0673 46 H 1.2012 -3.4433 -9.5745 H 1 LIG1 0.0807 47 H -0.1400 -0.4412 -0.0586 H 1 LIG1 0.0477 48 H 0.0371 1.3834 -0.3513 H 1 LIG1 0.0477 49 H -3.9996 0.0561 -0.4698 H 1 LIG1 0.0477 50 H -2.7646 -1.2786 -0.0956 H 1 LIG1 0.0477 51 H -1.1250 1.9376 1.7515 H 1 LIG1 0.0456 52 H 0.1994 0.6858 2.1074 H 1 LIG1 0.0456 53 H -3.8715 -0.5407 2.0237 H 1 LIG1 0.0456 54 H -3.4071 1.2207 1.6638 H 1 LIG1 0.0456 55 H -0.7015 0.8065 5.1830 H 1 LIG1 0.0405 56 H -0.1302 1.4231 3.5119 H 1 LIG1 0.0405 57 H 0.0683 -0.3606 3.9587 H 1 LIG1 0.0405 58 H -2.6407 -0.6769 5.3059 H 1 LIG1 0.0405 59 H -1.8636 -1.8239 4.0492 H 1 LIG1 0.0405 60 H -3.5427 -1.1127 3.7406 H 1 LIG1 0.0405 61 H -6.1328 2.1140 -5.2947 H 1 LIG1 0.0660 62 H -5.6949 0.8683 -3.9699 H 1 LIG1 0.0660 63 H -4.9529 0.7250 -5.6579 H 1 LIG1 0.0660 64 H 0.6146 -2.7650 -7.0884 H 1 LIG1 0.1668 65 H -4.6279 0.1360 -12.5308 H 1 LIG1 0.1453 66 H -3.8207 -0.9496 -13.8290 H 1 LIG1 0.1453 67 H -1.1172 0.3729 -11.5743 H 1 LIG1 0.1536 68 H -2.6641 2.2867 -6.4320 H 1 LIG1 0.1551 @BOND 1 1 3 ar 2 1 5 ar 3 1 39 1 4 2 4 ar 5 2 11 ar 6 2 40 1 7 3 12 ar 8 3 41 1 9 4 13 ar 10 4 42 1 11 5 15 ar 12 5 43 1 13 6 8 ar 14 6 9 ar 15 6 44 1 16 7 11 ar 17 7 14 ar 18 7 45 1 19 8 29 ar 20 8 46 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 30 1 27 12 33 1 28 13 14 ar 29 13 34 1 30 14 37 1 31 15 38 1 32 16 27 ar 33 16 29 ar 34 17 28 ar 35 17 33 1 36 18 27 ar 37 18 28 ar 38 18 34 1 39 19 32 am 40 19 36 2 41 20 22 1 42 20 30 1 43 20 47 1 44 20 48 1 45 21 23 1 46 21 30 1 47 21 49 1 48 21 50 1 49 22 31 1 50 22 51 1 51 22 52 1 52 23 31 1 53 23 53 1 54 23 54 1 55 24 35 1 56 24 55 1 57 24 56 1 58 24 57 1 59 25 35 1 60 25 58 1 61 25 59 1 62 25 60 1 63 26 37 1 64 26 61 1 65 26 62 1 66 26 63 1 67 29 64 1 68 31 35 1 69 32 65 1 70 32 66 1 71 33 67 1 72 34 68 1 @MOLECULE 1_9 68 72 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -4.6060 2.6234 -11.1921 C.ar 1 LIG1 -0.0573 2 C -0.9326 0.3694 -2.7780 C.ar 1 LIG1 -0.0387 3 C -3.3515 2.5854 -10.5837 C.ar 1 LIG1 -0.0396 4 C -0.9825 0.5665 -4.1579 C.ar 1 LIG1 -0.0351 5 C -4.7541 2.1983 -12.5123 C.ar 1 LIG1 -0.0256 6 C 1.9928 2.0932 -9.6368 C.ar 1 LIG1 -0.0318 7 C -3.0773 1.4571 -2.5450 C.ar 1 LIG1 0.0029 8 C 2.9917 2.0080 -8.6902 C.ar 1 LIG1 0.0042 9 C 0.7535 1.9391 -8.9642 C.ar 1 LIG1 0.0588 10 C -2.3929 1.6972 -12.6158 C.ar 1 LIG1 0.0927 11 C -1.9800 0.8147 -1.9715 C.ar 1 LIG1 0.0334 12 C -2.2449 2.1223 -11.2955 C.ar 1 LIG1 0.0474 13 C -2.0798 1.2089 -4.7314 C.ar 1 LIG1 0.0759 14 C -3.1272 1.6543 -3.9250 C.ar 1 LIG1 0.1429 15 C -3.6476 1.7352 -13.2242 C.ar 1 LIG1 0.1373 16 C 1.0430 1.7642 -7.6165 C.ar 1 LIG1 0.1451 17 C -0.5941 1.9241 -9.3209 C.ar 1 LIG1 0.1373 18 C -1.1071 1.5869 -7.0925 C.ar 1 LIG1 0.2232 19 C -1.2540 1.2089 -13.3833 C.cat 1 LIG1 0.2461 20 C -1.9626 1.7716 0.3153 C.3 1 LIG1 0.0263 21 C -1.2163 -0.5670 -0.0854 C.3 1 LIG1 0.0263 22 C -2.4023 1.3455 1.7187 C.3 1 LIG1 0.0297 23 C -1.6797 -0.9133 1.3322 C.3 1 LIG1 0.0297 24 C -2.3673 1.0961 4.2176 C.3 1 LIG1 0.0021 25 C -0.9358 -0.8389 4.1474 C.3 1 LIG1 0.0021 26 C -4.1393 3.7023 -4.5859 C.3 1 LIG1 0.0789 27 N 0.1568 1.5820 -6.6220 N.ar 1 LIG1 -0.1963 28 N -1.5350 1.7447 -8.3653 N.ar 1 LIG1 -0.1984 29 N 2.4037 1.8091 -7.4674 N.ar 1 LIG1 -0.3456 30 N -1.9303 0.6152 -0.5871 N.pl3 1 LIG1 -0.3273 31 N -1.5602 0.2524 2.2131 N.3 1 LIG1 -0.2378 32 N -0.5250 2.1385 -14.1165 N.am 1 LIG1 -0.3252 33 N -0.9847 2.0933 -10.6617 N.pl3 1 LIG1 -0.2981 34 N -2.1168 1.4031 -6.1296 N.pl3 1 LIG1 -0.2806 35 N -2.0106 -0.1123 3.4764 N.3 1 LIG1 -0.2464 36 O -0.9541 0.0039 -13.3965 O.2 1 LIG1 -0.2703 37 O -4.2084 2.2831 -4.4666 O.3 1 LIG1 -0.4932 38 F -3.8029 1.3296 -14.4926 F 1 LIG1 -0.2046 39 H -5.4798 2.9891 -10.6300 H 1 LIG1 0.0619 40 H -0.0661 -0.1379 -2.3251 H 1 LIG1 0.0637 41 H -3.2346 2.9211 -9.5411 H 1 LIG1 0.0636 42 H -0.1554 0.2149 -4.7947 H 1 LIG1 0.0638 43 H -5.7449 2.2283 -12.9927 H 1 LIG1 0.0646 44 H 2.1318 2.2519 -10.7179 H 1 LIG1 0.0640 45 H -3.9044 1.8087 -1.9082 H 1 LIG1 0.0673 46 H 4.0734 2.0861 -8.8826 H 1 LIG1 0.0807 47 H -0.9345 2.2623 0.3595 H 1 LIG1 0.0477 48 H -2.7170 2.5253 -0.0879 H 1 LIG1 0.0477 49 H -1.3898 -1.4533 -0.7811 H 1 LIG1 0.0477 50 H -0.1014 -0.3311 -0.0548 H 1 LIG1 0.0477 51 H -3.4952 1.0216 1.7046 H 1 LIG1 0.0456 52 H -2.2873 2.2367 2.4202 H 1 LIG1 0.0456 53 H -1.0638 -1.7796 1.7443 H 1 LIG1 0.0456 54 H -2.7759 -1.2233 1.2890 H 1 LIG1 0.0456 55 H -2.7386 0.8095 5.2566 H 1 LIG1 0.0405 56 H -3.1713 1.6794 3.6581 H 1 LIG1 0.0405 57 H -1.4457 1.7594 4.3188 H 1 LIG1 0.0405 58 H -1.2795 -1.1507 5.1887 H 1 LIG1 0.0405 59 H -0.0031 -0.1872 4.2183 H 1 LIG1 0.0405 60 H -0.6791 -1.7707 3.5429 H 1 LIG1 0.0405 61 H -5.1041 4.0925 -5.0512 H 1 LIG1 0.0660 62 H -3.2438 4.0015 -5.2248 H 1 LIG1 0.0660 63 H -4.0113 4.1597 -3.5496 H 1 LIG1 0.0660 64 H 2.9333 1.7038 -6.5292 H 1 LIG1 0.1668 65 H -0.8021 3.1846 -14.0921 H 1 LIG1 0.1453 66 H 0.3197 1.8161 -14.7118 H 1 LIG1 0.1453 67 H -0.1536 2.2280 -11.3421 H 1 LIG1 0.1536 68 H -3.1179 1.4124 -6.5414 H 1 LIG1 0.1551 @BOND 1 1 3 ar 2 1 5 ar 3 1 39 1 4 2 4 ar 5 2 11 ar 6 2 40 1 7 3 12 ar 8 3 41 1 9 4 13 ar 10 4 42 1 11 5 15 ar 12 5 43 1 13 6 8 ar 14 6 9 ar 15 6 44 1 16 7 11 ar 17 7 14 ar 18 7 45 1 19 8 29 ar 20 8 46 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 30 1 27 12 33 1 28 13 14 ar 29 13 34 1 30 14 37 1 31 15 38 1 32 16 27 ar 33 16 29 ar 34 17 28 ar 35 17 33 1 36 18 27 ar 37 18 28 ar 38 18 34 1 39 19 32 am 40 19 36 2 41 20 22 1 42 20 30 1 43 20 47 1 44 20 48 1 45 21 23 1 46 21 30 1 47 21 49 1 48 21 50 1 49 22 31 1 50 22 51 1 51 22 52 1 52 23 31 1 53 23 53 1 54 23 54 1 55 24 35 1 56 24 55 1 57 24 56 1 58 24 57 1 59 25 35 1 60 25 58 1 61 25 59 1 62 25 60 1 63 26 37 1 64 26 61 1 65 26 62 1 66 26 63 1 67 29 64 1 68 31 35 1 69 32 65 1 70 32 66 1 71 33 67 1 72 34 68 1 @MOLECULE 1_10 68 72 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -4.5479 1.3956 -11.3637 C.ar 1 LIG1 -0.0573 2 C -0.9326 0.3694 -2.7780 C.ar 1 LIG1 -0.0387 3 C -3.2938 1.3797 -10.7534 C.ar 1 LIG1 -0.0396 4 C -0.9825 0.5665 -4.1579 C.ar 1 LIG1 -0.0351 5 C -4.7531 2.1540 -12.5163 C.ar 1 LIG1 -0.0256 6 C 1.9928 2.0932 -9.6368 C.ar 1 LIG1 -0.0318 7 C -3.0773 1.4571 -2.5450 C.ar 1 LIG1 0.0029 8 C 2.9917 2.0080 -8.6902 C.ar 1 LIG1 0.0042 9 C 0.7535 1.9391 -8.9642 C.ar 1 LIG1 0.0588 10 C -2.4501 2.8808 -12.4481 C.ar 1 LIG1 0.0927 11 C -1.9800 0.8147 -1.9715 C.ar 1 LIG1 0.0334 12 C -2.2449 2.1223 -11.2955 C.ar 1 LIG1 0.0474 13 C -2.0798 1.2089 -4.7314 C.ar 1 LIG1 0.0759 14 C -3.1272 1.6543 -3.9250 C.ar 1 LIG1 0.1429 15 C -3.7042 2.8966 -13.0584 C.ar 1 LIG1 0.1373 16 C 1.0430 1.7642 -7.6165 C.ar 1 LIG1 0.1451 17 C -0.5941 1.9241 -9.3209 C.ar 1 LIG1 0.1373 18 C -1.1071 1.5869 -7.0925 C.ar 1 LIG1 0.2232 19 C -1.3721 3.6664 -13.0359 C.cat 1 LIG1 0.2461 20 C -1.9626 1.7716 0.3153 C.3 1 LIG1 0.0263 21 C -1.2163 -0.5670 -0.0854 C.3 1 LIG1 0.0263 22 C -2.4023 1.3455 1.7187 C.3 1 LIG1 0.0297 23 C -1.6797 -0.9133 1.3322 C.3 1 LIG1 0.0297 24 C -2.3673 1.0961 4.2176 C.3 1 LIG1 0.0021 25 C -0.9358 -0.8389 4.1474 C.3 1 LIG1 0.0021 26 C -4.1393 3.7023 -4.5859 C.3 1 LIG1 0.0789 27 N 0.1568 1.5820 -6.6220 N.ar 1 LIG1 -0.1963 28 N -1.5350 1.7447 -8.3653 N.ar 1 LIG1 -0.1984 29 N 2.4037 1.8091 -7.4674 N.ar 1 LIG1 -0.3456 30 N -1.9303 0.6152 -0.5871 N.pl3 1 LIG1 -0.3273 31 N -1.5602 0.2524 2.2131 N.3 1 LIG1 -0.2378 32 N -0.5702 3.0484 -13.9888 N.am 1 LIG1 -0.3252 33 N -0.9847 2.0933 -10.6617 N.pl3 1 LIG1 -0.2981 34 N -2.1168 1.4031 -6.1296 N.pl3 1 LIG1 -0.2806 35 N -2.0106 -0.1123 3.4764 N.3 1 LIG1 -0.2464 36 O -1.1652 4.8401 -12.6871 O.2 1 LIG1 -0.2703 37 O -4.2084 2.2831 -4.4666 O.3 1 LIG1 -0.4932 38 F -3.9142 3.6217 -14.1664 F 1 LIG1 -0.2046 39 H -5.3763 0.8093 -10.9355 H 1 LIG1 0.0619 40 H -0.0661 -0.1379 -2.3251 H 1 LIG1 0.0637 41 H -3.1317 0.7807 -9.8433 H 1 LIG1 0.0636 42 H -0.1554 0.2149 -4.7947 H 1 LIG1 0.0638 43 H -5.7434 2.1664 -12.9983 H 1 LIG1 0.0646 44 H 2.1318 2.2519 -10.7179 H 1 LIG1 0.0640 45 H -3.9044 1.8087 -1.9082 H 1 LIG1 0.0673 46 H 4.0734 2.0861 -8.8826 H 1 LIG1 0.0807 47 H -0.9345 2.2623 0.3595 H 1 LIG1 0.0477 48 H -2.7170 2.5253 -0.0879 H 1 LIG1 0.0477 49 H -1.3898 -1.4533 -0.7811 H 1 LIG1 0.0477 50 H -0.1014 -0.3311 -0.0548 H 1 LIG1 0.0477 51 H -3.4952 1.0216 1.7046 H 1 LIG1 0.0456 52 H -2.2873 2.2367 2.4202 H 1 LIG1 0.0456 53 H -1.0638 -1.7796 1.7443 H 1 LIG1 0.0456 54 H -2.7759 -1.2233 1.2890 H 1 LIG1 0.0456 55 H -2.7386 0.8095 5.2566 H 1 LIG1 0.0405 56 H -3.1713 1.6794 3.6581 H 1 LIG1 0.0405 57 H -1.4457 1.7594 4.3188 H 1 LIG1 0.0405 58 H -1.2795 -1.1507 5.1887 H 1 LIG1 0.0405 59 H -0.0031 -0.1872 4.2183 H 1 LIG1 0.0405 60 H -0.6791 -1.7707 3.5429 H 1 LIG1 0.0405 61 H -5.1041 4.0925 -5.0512 H 1 LIG1 0.0660 62 H -3.2438 4.0015 -5.2248 H 1 LIG1 0.0660 63 H -4.0113 4.1597 -3.5496 H 1 LIG1 0.0660 64 H 2.9333 1.7038 -6.5292 H 1 LIG1 0.1668 65 H -0.7666 2.0244 -14.2797 H 1 LIG1 0.1453 66 H 0.2506 3.5912 -14.4398 H 1 LIG1 0.1453 67 H -0.1536 2.2280 -11.3421 H 1 LIG1 0.1536 68 H -3.1179 1.4124 -6.5414 H 1 LIG1 0.1551 @BOND 1 1 3 ar 2 1 5 ar 3 1 39 1 4 2 4 ar 5 2 11 ar 6 2 40 1 7 3 12 ar 8 3 41 1 9 4 13 ar 10 4 42 1 11 5 15 ar 12 5 43 1 13 6 8 ar 14 6 9 ar 15 6 44 1 16 7 11 ar 17 7 14 ar 18 7 45 1 19 8 29 ar 20 8 46 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 30 1 27 12 33 1 28 13 14 ar 29 13 34 1 30 14 37 1 31 15 38 1 32 16 27 ar 33 16 29 ar 34 17 28 ar 35 17 33 1 36 18 27 ar 37 18 28 ar 38 18 34 1 39 19 32 am 40 19 36 2 41 20 22 1 42 20 30 1 43 20 47 1 44 20 48 1 45 21 23 1 46 21 30 1 47 21 49 1 48 21 50 1 49 22 31 1 50 22 51 1 51 22 52 1 52 23 31 1 53 23 53 1 54 23 54 1 55 24 35 1 56 24 55 1 57 24 56 1 58 24 57 1 59 25 35 1 60 25 58 1 61 25 59 1 62 25 60 1 63 26 37 1 64 26 61 1 65 26 62 1 66 26 63 1 67 29 64 1 68 31 35 1 69 32 65 1 70 32 66 1 71 33 67 1 72 34 68 1 @MOLECULE 1_11 68 72 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -4.0310 3.7258 -11.0538 C.ar 1 LIG1 -0.0573 2 C -0.9326 0.3694 -2.7780 C.ar 1 LIG1 -0.0387 3 C -3.3365 2.6124 -10.5811 C.ar 1 LIG1 -0.0396 4 C -0.9825 0.5665 -4.1579 C.ar 1 LIG1 -0.0351 5 C -3.6369 4.3408 -12.2421 C.ar 1 LIG1 -0.0256 6 C 0.0667 -1.6176 -10.1011 C.ar 1 LIG1 -0.0318 7 C -3.0773 1.4571 -2.5450 C.ar 1 LIG1 0.0029 8 C 0.6186 -2.5623 -9.2621 C.ar 1 LIG1 0.0042 9 C -0.5964 -0.6617 -9.2897 C.ar 1 LIG1 0.0588 10 C -1.8537 2.7290 -12.4849 C.ar 1 LIG1 0.0927 11 C -1.9800 0.8147 -1.9715 C.ar 1 LIG1 0.0334 12 C -2.2479 2.1140 -11.2966 C.ar 1 LIG1 0.0474 13 C -2.0798 1.2089 -4.7314 C.ar 1 LIG1 0.0759 14 C -3.1272 1.6543 -3.9250 C.ar 1 LIG1 0.1429 15 C -2.5483 3.8424 -12.9577 C.ar 1 LIG1 0.1373 16 C -0.4233 -1.0607 -7.9700 C.ar 1 LIG1 0.1451 17 C -1.3306 0.5049 -9.4986 C.ar 1 LIG1 0.1373 18 C -1.5815 0.6728 -7.2068 C.ar 1 LIG1 0.2232 19 C -0.7198 2.2296 -13.2527 C.cat 1 LIG1 0.2461 20 C -1.8463 -0.7484 -0.0520 C.3 1 LIG1 0.0263 21 C -2.5952 1.6005 0.2766 C.3 1 LIG1 0.0263 22 C -1.3047 -0.7310 1.3801 C.3 1 LIG1 0.0297 23 C -2.0298 1.5377 1.6980 C.3 1 LIG1 0.0297 24 C -1.1614 -1.1967 3.8438 C.3 1 LIG1 0.0021 25 C -2.5746 0.6650 4.4230 C.3 1 LIG1 0.0021 26 C -5.3045 1.4613 -4.8618 C.3 1 LIG1 0.0789 27 N -0.8912 -0.4370 -6.8747 N.ar 1 LIG1 -0.1963 28 N -1.8288 1.1787 -8.4361 N.ar 1 LIG1 -0.1984 29 N 0.3157 -2.2138 -7.9708 N.ar 1 LIG1 -0.3456 30 N -1.9303 0.6152 -0.5871 N.pl3 1 LIG1 -0.3273 31 N -2.0989 0.1698 2.2205 N.3 1 LIG1 -0.2378 32 N -0.9732 1.2689 -14.2253 N.am 1 LIG1 -0.3252 33 N -1.5584 0.9876 -10.8001 N.pl3 1 LIG1 -0.2981 34 N -2.1168 1.4031 -6.1296 N.pl3 1 LIG1 -0.2806 35 N -1.5571 0.1680 3.5005 N.3 1 LIG1 -0.2464 36 O 0.4342 2.6339 -13.0359 O.2 1 LIG1 -0.2703 37 O -4.2084 2.2831 -4.4666 O.3 1 LIG1 -0.4932 38 F -2.1792 4.4426 -14.0984 F 1 LIG1 -0.2046 39 H -4.8907 4.1194 -10.4887 H 1 LIG1 0.0619 40 H -0.0661 -0.1379 -2.3251 H 1 LIG1 0.0637 41 H -3.6477 2.1267 -9.6427 H 1 LIG1 0.0636 42 H -0.1554 0.2149 -4.7947 H 1 LIG1 0.0638 43 H -4.1854 5.2201 -12.6154 H 1 LIG1 0.0646 44 H 0.1293 -1.6071 -11.2008 H 1 LIG1 0.0640 45 H -3.9044 1.8087 -1.9082 H 1 LIG1 0.0673 46 H 1.2012 -3.4433 -9.5745 H 1 LIG1 0.0807 47 H -2.8736 -1.2420 -0.0758 H 1 LIG1 0.0477 48 H -1.1298 -1.3500 -0.7034 H 1 LIG1 0.0477 49 H -2.4622 2.6487 -0.1513 H 1 LIG1 0.0477 50 H -3.7075 1.3541 0.3179 H 1 LIG1 0.0477 51 H -0.2122 -0.4052 1.3812 H 1 LIG1 0.0456 52 H -1.3791 -1.7850 1.8081 H 1 LIG1 0.0456 53 H -2.6064 2.2464 2.3799 H 1 LIG1 0.0456 54 H -0.9363 1.8584 1.6670 H 1 LIG1 0.0456 55 H -0.7151 -1.2110 4.8927 H 1 LIG1 0.0405 56 H -0.4047 -1.5903 3.0875 H 1 LIG1 0.0405 57 H -2.0803 -1.8709 3.8183 H 1 LIG1 0.0405 58 H -2.1554 0.6739 5.4831 H 1 LIG1 0.0405 59 H -3.5066 0.0104 4.3726 H 1 LIG1 0.0405 60 H -2.8637 1.7268 4.1254 H 1 LIG1 0.0405 61 H -6.1328 2.1140 -5.2947 H 1 LIG1 0.0660 62 H -5.6949 0.8683 -3.9699 H 1 LIG1 0.0660 63 H -4.9529 0.7250 -5.6579 H 1 LIG1 0.0660 64 H 0.6146 -2.7650 -7.0884 H 1 LIG1 0.1668 65 H -1.9861 0.9292 -14.3995 H 1 LIG1 0.1453 66 H -0.1576 0.8607 -14.8083 H 1 LIG1 0.1453 67 H -1.1172 0.3729 -11.5743 H 1 LIG1 0.1536 68 H -2.6641 2.2867 -6.4320 H 1 LIG1 0.1551 @BOND 1 1 3 ar 2 1 5 ar 3 1 39 1 4 2 4 ar 5 2 11 ar 6 2 40 1 7 3 12 ar 8 3 41 1 9 4 13 ar 10 4 42 1 11 5 15 ar 12 5 43 1 13 6 8 ar 14 6 9 ar 15 6 44 1 16 7 11 ar 17 7 14 ar 18 7 45 1 19 8 29 ar 20 8 46 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 30 1 27 12 33 1 28 13 14 ar 29 13 34 1 30 14 37 1 31 15 38 1 32 16 27 ar 33 16 29 ar 34 17 28 ar 35 17 33 1 36 18 27 ar 37 18 28 ar 38 18 34 1 39 19 32 am 40 19 36 2 41 20 22 1 42 20 30 1 43 20 47 1 44 20 48 1 45 21 23 1 46 21 30 1 47 21 49 1 48 21 50 1 49 22 31 1 50 22 51 1 51 22 52 1 52 23 31 1 53 23 53 1 54 23 54 1 55 24 35 1 56 24 55 1 57 24 56 1 58 24 57 1 59 25 35 1 60 25 58 1 61 25 59 1 62 25 60 1 63 26 37 1 64 26 61 1 65 26 62 1 66 26 63 1 67 29 64 1 68 31 35 1 69 32 65 1 70 32 66 1 71 33 67 1 72 34 68 1 @MOLECULE 1_12 68 72 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -2.9867 4.3935 -10.9891 C.ar 1 LIG1 -0.0573 2 C -0.9326 0.3694 -2.7780 C.ar 1 LIG1 -0.0387 3 C -2.3112 3.2684 -10.5164 C.ar 1 LIG1 -0.0396 4 C -0.9825 0.5665 -4.1579 C.ar 1 LIG1 -0.0351 5 C -3.5990 4.3641 -12.2421 C.ar 1 LIG1 -0.0256 6 C 0.0667 -1.6176 -10.1011 C.ar 1 LIG1 -0.0318 7 C -3.0773 1.4571 -2.5450 C.ar 1 LIG1 0.0029 8 C 0.6186 -2.5623 -9.2621 C.ar 1 LIG1 0.0042 9 C -0.5964 -0.6617 -9.2897 C.ar 1 LIG1 0.0588 10 C -2.8600 2.0845 -12.5496 C.ar 1 LIG1 0.0927 11 C -1.9800 0.8147 -1.9715 C.ar 1 LIG1 0.0334 12 C -2.2479 2.1140 -11.2966 C.ar 1 LIG1 0.0474 13 C -2.0798 1.2089 -4.7314 C.ar 1 LIG1 0.0759 14 C -3.1272 1.6543 -3.9250 C.ar 1 LIG1 0.1429 15 C -3.5356 3.2096 -13.0224 C.ar 1 LIG1 0.1373 16 C -0.4233 -1.0607 -7.9700 C.ar 1 LIG1 0.1451 17 C -1.3306 0.5049 -9.4986 C.ar 1 LIG1 0.1373 18 C -1.5815 0.6728 -7.2068 C.ar 1 LIG1 0.2232 19 C -2.8093 0.8918 -13.3861 C.cat 1 LIG1 0.2461 20 C -1.8463 -0.7484 -0.0520 C.3 1 LIG1 0.0263 21 C -2.5952 1.6005 0.2766 C.3 1 LIG1 0.0263 22 C -1.3047 -0.7310 1.3801 C.3 1 LIG1 0.0297 23 C -2.0298 1.5377 1.6980 C.3 1 LIG1 0.0297 24 C -1.1614 -1.1967 3.8438 C.3 1 LIG1 0.0021 25 C -2.5746 0.6650 4.4230 C.3 1 LIG1 0.0021 26 C -5.3045 1.4613 -4.8618 C.3 1 LIG1 0.0789 27 N -0.8912 -0.4370 -6.8747 N.ar 1 LIG1 -0.1963 28 N -1.8288 1.1787 -8.4361 N.ar 1 LIG1 -0.1984 29 N 0.3157 -2.2138 -7.9708 N.ar 1 LIG1 -0.3456 30 N -1.9303 0.6152 -0.5871 N.pl3 1 LIG1 -0.3273 31 N -2.0989 0.1698 2.2205 N.3 1 LIG1 -0.2378 32 N -1.7461 0.7723 -14.2739 N.am 1 LIG1 -0.3252 33 N -1.5584 0.9876 -10.8001 N.pl3 1 LIG1 -0.2981 34 N -2.1168 1.4031 -6.1296 N.pl3 1 LIG1 -0.2806 35 N -1.5571 0.1680 3.5005 N.3 1 LIG1 -0.2464 36 O -3.6922 0.0209 -13.3217 O.2 1 LIG1 -0.2703 37 O -4.2084 2.2831 -4.4666 O.3 1 LIG1 -0.4932 38 F -4.1279 3.1940 -14.2251 F 1 LIG1 -0.2046 39 H -3.0366 5.3052 -10.3730 H 1 LIG1 0.0619 40 H -0.0661 -0.1379 -2.3251 H 1 LIG1 0.0637 41 H -1.8277 3.2916 -9.5269 H 1 LIG1 0.0636 42 H -0.1554 0.2149 -4.7947 H 1 LIG1 0.0638 43 H -4.1326 5.2525 -12.6154 H 1 LIG1 0.0646 44 H 0.1293 -1.6071 -11.2008 H 1 LIG1 0.0640 45 H -3.9044 1.8087 -1.9082 H 1 LIG1 0.0673 46 H 1.2012 -3.4433 -9.5745 H 1 LIG1 0.0807 47 H -2.8736 -1.2420 -0.0758 H 1 LIG1 0.0477 48 H -1.1298 -1.3500 -0.7034 H 1 LIG1 0.0477 49 H -2.4622 2.6487 -0.1513 H 1 LIG1 0.0477 50 H -3.7075 1.3541 0.3179 H 1 LIG1 0.0477 51 H -0.2122 -0.4052 1.3812 H 1 LIG1 0.0456 52 H -1.3791 -1.7850 1.8081 H 1 LIG1 0.0456 53 H -2.6064 2.2464 2.3799 H 1 LIG1 0.0456 54 H -0.9363 1.8584 1.6670 H 1 LIG1 0.0456 55 H -0.7151 -1.2110 4.8927 H 1 LIG1 0.0405 56 H -0.4047 -1.5903 3.0875 H 1 LIG1 0.0405 57 H -2.0803 -1.8709 3.8183 H 1 LIG1 0.0405 58 H -2.1554 0.6739 5.4831 H 1 LIG1 0.0405 59 H -3.5066 0.0104 4.3726 H 1 LIG1 0.0405 60 H -2.8637 1.7268 4.1254 H 1 LIG1 0.0405 61 H -6.1328 2.1140 -5.2947 H 1 LIG1 0.0660 62 H -5.6949 0.8683 -3.9699 H 1 LIG1 0.0660 63 H -4.9529 0.7250 -5.6579 H 1 LIG1 0.0660 64 H 0.6146 -2.7650 -7.0884 H 1 LIG1 0.1668 65 H -0.9863 1.5422 -14.3152 H 1 LIG1 0.1453 66 H -1.6781 -0.0907 -14.9239 H 1 LIG1 0.1453 67 H -1.1172 0.3729 -11.5743 H 1 LIG1 0.1536 68 H -2.6641 2.2867 -6.4320 H 1 LIG1 0.1551 @BOND 1 1 3 ar 2 1 5 ar 3 1 39 1 4 2 4 ar 5 2 11 ar 6 2 40 1 7 3 12 ar 8 3 41 1 9 4 13 ar 10 4 42 1 11 5 15 ar 12 5 43 1 13 6 8 ar 14 6 9 ar 15 6 44 1 16 7 11 ar 17 7 14 ar 18 7 45 1 19 8 29 ar 20 8 46 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 30 1 27 12 33 1 28 13 14 ar 29 13 34 1 30 14 37 1 31 15 38 1 32 16 27 ar 33 16 29 ar 34 17 28 ar 35 17 33 1 36 18 27 ar 37 18 28 ar 38 18 34 1 39 19 32 am 40 19 36 2 41 20 22 1 42 20 30 1 43 20 47 1 44 20 48 1 45 21 23 1 46 21 30 1 47 21 49 1 48 21 50 1 49 22 31 1 50 22 51 1 51 22 52 1 52 23 31 1 53 23 53 1 54 23 54 1 55 24 35 1 56 24 55 1 57 24 56 1 58 24 57 1 59 25 35 1 60 25 58 1 61 25 59 1 62 25 60 1 63 26 37 1 64 26 61 1 65 26 62 1 66 26 63 1 67 29 64 1 68 31 35 1 69 32 65 1 70 32 66 1 71 33 67 1 72 34 68 1 @MOLECULE 1_13 68 72 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C 2.1024 4.5665 -3.7847 C.ar 1 LIG1 -0.0573 2 C -0.9326 0.3694 -2.7780 C.ar 1 LIG1 -0.0387 3 C 1.6936 4.0493 -5.0139 C.ar 1 LIG1 -0.0396 4 C -0.9825 0.5665 -4.1579 C.ar 1 LIG1 -0.0351 5 C 3.4556 4.5738 -3.4464 C.ar 1 LIG1 -0.0256 6 C 1.6126 1.9829 -10.0565 C.ar 1 LIG1 -0.0318 7 C -3.0773 1.4571 -2.5450 C.ar 1 LIG1 0.0029 8 C 0.8577 1.3895 -11.0460 C.ar 1 LIG1 0.0042 9 C 0.8435 1.9654 -8.8649 C.ar 1 LIG1 0.0588 10 C 3.9912 3.5464 -5.5664 C.ar 1 LIG1 0.0927 11 C -1.9800 0.8147 -1.9715 C.ar 1 LIG1 0.0334 12 C 2.6379 3.5392 -5.9047 C.ar 1 LIG1 0.0474 13 C -2.0798 1.2089 -4.7314 C.ar 1 LIG1 0.0759 14 C -3.1272 1.6543 -3.9250 C.ar 1 LIG1 0.1429 15 C 4.4000 4.0637 -4.3372 C.ar 1 LIG1 0.1373 16 C -0.3661 1.3547 -9.1723 C.ar 1 LIG1 0.1451 17 C 1.0117 2.3908 -7.5480 C.ar 1 LIG1 0.1373 18 C -1.1071 1.5869 -7.0925 C.ar 1 LIG1 0.2232 19 C 4.9994 3.0196 -6.4779 C.cat 1 LIG1 0.2461 20 C -3.1770 0.4475 0.1682 C.3 1 LIG1 0.0263 21 C -0.8080 1.2052 0.1554 C.3 1 LIG1 0.0263 22 C -2.9046 -0.2416 1.5081 C.3 1 LIG1 0.0297 23 C -0.6165 0.4918 1.4965 C.3 1 LIG1 0.0297 24 C -2.9249 -0.6534 3.9855 C.3 1 LIG1 0.0021 25 C -0.9918 0.7284 4.3753 C.3 1 LIG1 0.0021 26 C -4.1393 3.7023 -4.5859 C.3 1 LIG1 0.0789 27 N -1.3902 1.1323 -8.3301 N.ar 1 LIG1 -0.1963 28 N 0.0169 2.1957 -6.6518 N.ar 1 LIG1 -0.1984 29 N -0.3411 1.0113 -10.4980 N.ar 1 LIG1 -0.3456 30 N -1.9303 0.6152 -0.5871 N.pl3 1 LIG1 -0.3273 31 N -1.8698 0.4776 2.2567 N.3 1 LIG1 -0.2378 32 N 5.5665 3.9017 -7.3907 N.am 1 LIG1 -0.3252 33 N 2.2029 3.0195 -7.1422 N.pl3 1 LIG1 -0.2981 34 N -2.1168 1.4031 -6.1296 N.pl3 1 LIG1 -0.2806 35 N -1.6435 -0.1961 3.4512 N.3 1 LIG1 -0.2464 36 O 5.3289 1.8226 -6.4529 O.2 1 LIG1 -0.2703 37 O -4.2084 2.2831 -4.4666 O.3 1 LIG1 -0.4932 38 F 5.6976 4.0762 -4.0003 F 1 LIG1 -0.2046 39 H 1.3566 4.9692 -3.0811 H 1 LIG1 0.0619 40 H -0.0661 -0.1379 -2.3251 H 1 LIG1 0.0637 41 H 0.6250 4.0437 -5.2811 H 1 LIG1 0.0636 42 H -0.1554 0.2149 -4.7947 H 1 LIG1 0.0638 43 H 3.7784 4.9824 -2.4758 H 1 LIG1 0.0646 44 H 2.6276 2.3952 -10.1706 H 1 LIG1 0.0640 45 H -3.9044 1.8087 -1.9082 H 1 LIG1 0.0673 46 H 1.1642 1.2445 -12.0940 H 1 LIG1 0.0807 47 H -3.6683 1.4613 0.3424 H 1 LIG1 0.0477 48 H -3.8839 -0.2084 -0.4398 H 1 LIG1 0.0477 49 H 0.1477 1.1394 -0.4627 H 1 LIG1 0.0477 50 H -1.0445 2.3017 0.3587 H 1 LIG1 0.0477 51 H -2.5824 -1.3212 1.3343 H 1 LIG1 0.0456 52 H -3.8658 -0.2341 2.1210 H 1 LIG1 0.0456 53 H 0.2014 1.0075 2.1005 H 1 LIG1 0.0456 54 H -0.3051 -0.5856 1.2920 H 1 LIG1 0.0456 55 H -2.7521 -1.2081 4.9664 H 1 LIG1 0.0405 56 H -3.4457 -1.3340 3.2337 H 1 LIG1 0.0405 57 H -3.5941 0.2492 4.1783 H 1 LIG1 0.0405 58 H -0.7941 0.2000 5.3659 H 1 LIG1 0.0405 59 H -1.6461 1.6470 4.5416 H 1 LIG1 0.0405 60 H -0.0001 1.0688 3.9277 H 1 LIG1 0.0405 61 H -5.1041 4.0925 -5.0512 H 1 LIG1 0.0660 62 H -3.2438 4.0015 -5.2248 H 1 LIG1 0.0660 63 H -4.0113 4.1597 -3.5496 H 1 LIG1 0.0660 64 H -1.1437 0.5176 -11.0308 H 1 LIG1 0.1668 65 H 5.2661 4.9417 -7.3968 H 1 LIG1 0.1453 66 H 6.3085 3.5486 -8.0954 H 1 LIG1 0.1453 67 H 2.9301 3.1256 -7.9371 H 1 LIG1 0.1536 68 H -3.1179 1.4124 -6.5414 H 1 LIG1 0.1551 @BOND 1 1 3 ar 2 1 5 ar 3 1 39 1 4 2 4 ar 5 2 11 ar 6 2 40 1 7 3 12 ar 8 3 41 1 9 4 13 ar 10 4 42 1 11 5 15 ar 12 5 43 1 13 6 8 ar 14 6 9 ar 15 6 44 1 16 7 11 ar 17 7 14 ar 18 7 45 1 19 8 29 ar 20 8 46 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 30 1 27 12 33 1 28 13 14 ar 29 13 34 1 30 14 37 1 31 15 38 1 32 16 27 ar 33 16 29 ar 34 17 28 ar 35 17 33 1 36 18 27 ar 37 18 28 ar 38 18 34 1 39 19 32 am 40 19 36 2 41 20 22 1 42 20 30 1 43 20 47 1 44 20 48 1 45 21 23 1 46 21 30 1 47 21 49 1 48 21 50 1 49 22 31 1 50 22 51 1 51 22 52 1 52 23 31 1 53 23 53 1 54 23 54 1 55 24 35 1 56 24 55 1 57 24 56 1 58 24 57 1 59 25 35 1 60 25 58 1 61 25 59 1 62 25 60 1 63 26 37 1 64 26 61 1 65 26 62 1 66 26 63 1 67 29 64 1 68 31 35 1 69 32 65 1 70 32 66 1 71 33 67 1 72 34 68 1 @MOLECULE 1_14 68 72 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -2.4650 -4.2229 -4.8883 C.ar 1 LIG1 -0.0573 2 C -0.9326 0.3694 -2.7780 C.ar 1 LIG1 -0.0387 3 C -2.1568 -3.3639 -5.9431 C.ar 1 LIG1 -0.0396 4 C -0.9825 0.5665 -4.1579 C.ar 1 LIG1 -0.0351 5 C -1.7223 -5.3882 -4.6980 C.ar 1 LIG1 -0.0256 6 C -0.0222 -1.1672 -10.4507 C.ar 1 LIG1 -0.0318 7 C -3.0773 1.4571 -2.5450 C.ar 1 LIG1 0.0029 8 C 0.1203 -0.0343 -11.2236 C.ar 1 LIG1 0.0042 9 C -0.5752 -0.7683 -9.2069 C.ar 1 LIG1 0.0588 10 C -0.3633 -4.8356 -6.6175 C.ar 1 LIG1 0.0927 11 C -1.9800 0.8147 -1.9715 C.ar 1 LIG1 0.0334 12 C -1.1060 -3.6702 -6.8078 C.ar 1 LIG1 0.0474 13 C -2.0798 1.2089 -4.7314 C.ar 1 LIG1 0.0759 14 C -3.1272 1.6543 -3.9250 C.ar 1 LIG1 0.1429 15 C -0.6715 -5.6945 -5.5626 C.ar 1 LIG1 0.1373 16 C -0.7533 0.6085 -9.2657 C.ar 1 LIG1 0.1451 17 C -0.9545 -1.3973 -8.0220 C.ar 1 LIG1 0.1373 18 C -1.5815 0.6728 -7.2068 C.ar 1 LIG1 0.2232 19 C 0.7397 -5.1805 -7.5058 C.cat 1 LIG1 0.2461 20 C -0.6320 0.5756 0.0952 C.3 1 LIG1 0.0263 21 C -3.0036 -0.1717 0.0358 C.3 1 LIG1 0.0263 22 C -0.8024 0.8561 1.5907 C.3 1 LIG1 0.0297 23 C -3.0930 0.1326 1.5337 C.3 1 LIG1 0.0297 24 C -0.6037 0.5528 4.0759 C.3 1 LIG1 0.0021 25 C -2.5186 -0.9024 4.1951 C.3 1 LIG1 0.0021 26 C -5.3045 1.4613 -4.8618 C.3 1 LIG1 0.0789 27 N -1.2537 1.3955 -8.2972 N.ar 1 LIG1 -0.1963 28 N -1.4652 -0.6597 -7.0091 N.ar 1 LIG1 -0.1984 29 N -0.3274 1.0375 -10.4947 N.ar 1 LIG1 -0.3456 30 N -1.9303 0.6152 -0.5871 N.pl3 1 LIG1 -0.3273 31 N -1.7892 -0.0554 2.1769 N.3 1 LIG1 -0.2378 32 N 0.4477 -5.9488 -8.6272 N.am 1 LIG1 -0.3252 33 N -0.8118 -2.7884 -7.8691 N.pl3 1 LIG1 -0.2981 34 N -2.1168 1.4031 -6.1296 N.pl3 1 LIG1 -0.2806 35 N -1.9241 0.2517 3.5258 N.3 1 LIG1 -0.2464 36 O 1.9018 -4.8167 -7.2624 O.2 1 LIG1 -0.2703 37 O -4.2084 2.2831 -4.4666 O.3 1 LIG1 -0.4932 38 F 0.0346 -6.8177 -5.3692 F 1 LIG1 -0.2046 39 H -3.2949 -3.9811 -4.2056 H 1 LIG1 0.0619 40 H -0.0661 -0.1379 -2.3251 H 1 LIG1 0.0637 41 H -2.7432 -2.4436 -6.0933 H 1 LIG1 0.0636 42 H -0.1554 0.2149 -4.7947 H 1 LIG1 0.0638 43 H -1.9656 -6.0665 -3.8649 H 1 LIG1 0.0646 44 H 0.2447 -2.1945 -10.7453 H 1 LIG1 0.0640 45 H -3.9044 1.8087 -1.9082 H 1 LIG1 0.0673 46 H 0.5235 0.0033 -12.2480 H 1 LIG1 0.0807 47 H -0.1400 -0.4412 -0.0586 H 1 LIG1 0.0477 48 H 0.0371 1.3834 -0.3513 H 1 LIG1 0.0477 49 H -3.9996 0.0561 -0.4698 H 1 LIG1 0.0477 50 H -2.7646 -1.2786 -0.0956 H 1 LIG1 0.0477 51 H -1.1250 1.9376 1.7515 H 1 LIG1 0.0456 52 H 0.1994 0.6858 2.1074 H 1 LIG1 0.0456 53 H -3.8715 -0.5407 2.0237 H 1 LIG1 0.0456 54 H -3.4071 1.2207 1.6638 H 1 LIG1 0.0456 55 H -0.7015 0.8065 5.1830 H 1 LIG1 0.0405 56 H -0.1302 1.4231 3.5119 H 1 LIG1 0.0405 57 H 0.0683 -0.3606 3.9587 H 1 LIG1 0.0405 58 H -2.6407 -0.6769 5.3059 H 1 LIG1 0.0405 59 H -1.8636 -1.8239 4.0492 H 1 LIG1 0.0405 60 H -3.5427 -1.1127 3.7406 H 1 LIG1 0.0405 61 H -6.1328 2.1140 -5.2947 H 1 LIG1 0.0660 62 H -5.6949 0.8683 -3.9699 H 1 LIG1 0.0660 63 H -4.9529 0.7250 -5.6579 H 1 LIG1 0.0660 64 H -0.3419 2.0641 -10.8377 H 1 LIG1 0.1668 65 H -0.5718 -6.2561 -8.8222 H 1 LIG1 0.1453 66 H 1.2398 -6.2396 -9.3053 H 1 LIG1 0.1453 67 H -0.3932 -3.2797 -8.7381 H 1 LIG1 0.1536 68 H -2.6641 2.2867 -6.4320 H 1 LIG1 0.1551 @BOND 1 1 3 ar 2 1 5 ar 3 1 39 1 4 2 4 ar 5 2 11 ar 6 2 40 1 7 3 12 ar 8 3 41 1 9 4 13 ar 10 4 42 1 11 5 15 ar 12 5 43 1 13 6 8 ar 14 6 9 ar 15 6 44 1 16 7 11 ar 17 7 14 ar 18 7 45 1 19 8 29 ar 20 8 46 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 30 1 27 12 33 1 28 13 14 ar 29 13 34 1 30 14 37 1 31 15 38 1 32 16 27 ar 33 16 29 ar 34 17 28 ar 35 17 33 1 36 18 27 ar 37 18 28 ar 38 18 34 1 39 19 32 am 40 19 36 2 41 20 22 1 42 20 30 1 43 20 47 1 44 20 48 1 45 21 23 1 46 21 30 1 47 21 49 1 48 21 50 1 49 22 31 1 50 22 51 1 51 22 52 1 52 23 31 1 53 23 53 1 54 23 54 1 55 24 35 1 56 24 55 1 57 24 56 1 58 24 57 1 59 25 35 1 60 25 58 1 61 25 59 1 62 25 60 1 63 26 37 1 64 26 61 1 65 26 62 1 66 26 63 1 67 29 64 1 68 31 35 1 69 32 65 1 70 32 66 1 71 33 67 1 72 34 68 1 @MOLECULE 1_15 68 72 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C 2.5856 3.4617 -3.4906 C.ar 1 LIG1 -0.0573 2 C -0.9326 0.3694 -2.7780 C.ar 1 LIG1 -0.0387 3 C 2.1670 2.9639 -4.7245 C.ar 1 LIG1 -0.0396 4 C -0.9825 0.5665 -4.1579 C.ar 1 LIG1 -0.0351 5 C 3.4751 4.5349 -3.4369 C.ar 1 LIG1 -0.0256 6 C 1.6126 1.9829 -10.0565 C.ar 1 LIG1 -0.0318 7 C -3.0773 1.4571 -2.5450 C.ar 1 LIG1 0.0029 8 C 0.8577 1.3895 -11.0460 C.ar 1 LIG1 0.0042 9 C 0.8435 1.9654 -8.8649 C.ar 1 LIG1 0.0588 10 C 3.5275 4.6123 -5.8510 C.ar 1 LIG1 0.0927 11 C -1.9800 0.8147 -1.9715 C.ar 1 LIG1 0.0334 12 C 2.6379 3.5392 -5.9047 C.ar 1 LIG1 0.0474 13 C -2.0798 1.2089 -4.7314 C.ar 1 LIG1 0.0759 14 C -3.1272 1.6543 -3.9250 C.ar 1 LIG1 0.1429 15 C 3.9460 5.1102 -4.6171 C.ar 1 LIG1 0.1373 16 C -0.3661 1.3547 -9.1723 C.ar 1 LIG1 0.1451 17 C 1.0117 2.3908 -7.5480 C.ar 1 LIG1 0.1373 18 C -1.1071 1.5869 -7.0925 C.ar 1 LIG1 0.2232 19 C 4.0357 5.2324 -7.0683 C.cat 1 LIG1 0.2461 20 C -3.1770 0.4475 0.1682 C.3 1 LIG1 0.0263 21 C -0.8080 1.2052 0.1554 C.3 1 LIG1 0.0263 22 C -2.9046 -0.2416 1.5081 C.3 1 LIG1 0.0297 23 C -0.6165 0.4918 1.4965 C.3 1 LIG1 0.0297 24 C -2.9249 -0.6534 3.9855 C.3 1 LIG1 0.0021 25 C -0.9918 0.7284 4.3753 C.3 1 LIG1 0.0021 26 C -4.1393 3.7023 -4.5859 C.3 1 LIG1 0.0789 27 N -1.3902 1.1323 -8.3301 N.ar 1 LIG1 -0.1963 28 N 0.0169 2.1957 -6.6518 N.ar 1 LIG1 -0.1984 29 N -0.3411 1.0113 -10.4980 N.ar 1 LIG1 -0.3456 30 N -1.9303 0.6152 -0.5871 N.pl3 1 LIG1 -0.3273 31 N -1.8698 0.4776 2.2567 N.3 1 LIG1 -0.2378 32 N 3.3118 6.2926 -7.6021 N.am 1 LIG1 -0.3252 33 N 2.2029 3.0195 -7.1422 N.pl3 1 LIG1 -0.2981 34 N -2.1168 1.4031 -6.1296 N.pl3 1 LIG1 -0.2806 35 N -1.6435 -0.1961 3.4512 N.3 1 LIG1 -0.2464 36 O 5.0688 4.8191 -7.6198 O.2 1 LIG1 -0.2703 37 O -4.2084 2.2831 -4.4666 O.3 1 LIG1 -0.4932 38 F 4.8008 6.1410 -4.5521 F 1 LIG1 -0.2046 39 H 2.2138 3.0074 -2.5586 H 1 LIG1 0.0619 40 H -0.0661 -0.1379 -2.3251 H 1 LIG1 0.0637 41 H 1.4646 2.1165 -4.7669 H 1 LIG1 0.0636 42 H -0.1554 0.2149 -4.7947 H 1 LIG1 0.0638 43 H 3.8056 4.9280 -2.4625 H 1 LIG1 0.0646 44 H 2.6276 2.3952 -10.1706 H 1 LIG1 0.0640 45 H -3.9044 1.8087 -1.9082 H 1 LIG1 0.0673 46 H 1.1642 1.2445 -12.0940 H 1 LIG1 0.0807 47 H -3.6683 1.4613 0.3424 H 1 LIG1 0.0477 48 H -3.8839 -0.2084 -0.4398 H 1 LIG1 0.0477 49 H 0.1477 1.1394 -0.4627 H 1 LIG1 0.0477 50 H -1.0445 2.3017 0.3587 H 1 LIG1 0.0477 51 H -2.5824 -1.3212 1.3343 H 1 LIG1 0.0456 52 H -3.8658 -0.2341 2.1210 H 1 LIG1 0.0456 53 H 0.2014 1.0075 2.1005 H 1 LIG1 0.0456 54 H -0.3051 -0.5856 1.2920 H 1 LIG1 0.0456 55 H -2.7521 -1.2081 4.9664 H 1 LIG1 0.0405 56 H -3.4457 -1.3340 3.2337 H 1 LIG1 0.0405 57 H -3.5941 0.2492 4.1783 H 1 LIG1 0.0405 58 H -0.7941 0.2000 5.3659 H 1 LIG1 0.0405 59 H -1.6461 1.6470 4.5416 H 1 LIG1 0.0405 60 H -0.0001 1.0688 3.9277 H 1 LIG1 0.0405 61 H -5.1041 4.0925 -5.0512 H 1 LIG1 0.0660 62 H -3.2438 4.0015 -5.2248 H 1 LIG1 0.0660 63 H -4.0113 4.1597 -3.5496 H 1 LIG1 0.0660 64 H -1.1437 0.5176 -11.0308 H 1 LIG1 0.1668 65 H 2.4136 6.6386 -7.1067 H 1 LIG1 0.1453 66 H 3.6463 6.7721 -8.5131 H 1 LIG1 0.1453 67 H 2.9301 3.1256 -7.9371 H 1 LIG1 0.1536 68 H -3.1179 1.4124 -6.5414 H 1 LIG1 0.1551 @BOND 1 1 3 ar 2 1 5 ar 3 1 39 1 4 2 4 ar 5 2 11 ar 6 2 40 1 7 3 12 ar 8 3 41 1 9 4 13 ar 10 4 42 1 11 5 15 ar 12 5 43 1 13 6 8 ar 14 6 9 ar 15 6 44 1 16 7 11 ar 17 7 14 ar 18 7 45 1 19 8 29 ar 20 8 46 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 30 1 27 12 33 1 28 13 14 ar 29 13 34 1 30 14 37 1 31 15 38 1 32 16 27 ar 33 16 29 ar 34 17 28 ar 35 17 33 1 36 18 27 ar 37 18 28 ar 38 18 34 1 39 19 32 am 40 19 36 2 41 20 22 1 42 20 30 1 43 20 47 1 44 20 48 1 45 21 23 1 46 21 30 1 47 21 49 1 48 21 50 1 49 22 31 1 50 22 51 1 51 22 52 1 52 23 31 1 53 23 53 1 54 23 54 1 55 24 35 1 56 24 55 1 57 24 56 1 58 24 57 1 59 25 35 1 60 25 58 1 61 25 59 1 62 25 60 1 63 26 37 1 64 26 61 1 65 26 62 1 66 26 63 1 67 29 64 1 68 31 35 1 69 32 65 1 70 32 66 1 71 33 67 1 72 34 68 1 @MOLECULE 1_16 68 72 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -1.3227 -4.0555 -4.4326 C.ar 1 LIG1 -0.0573 2 C -0.9326 0.3694 -2.7780 C.ar 1 LIG1 -0.0387 3 C -1.0346 -3.2005 -5.4963 C.ar 1 LIG1 -0.0396 4 C -0.9825 0.5665 -4.1579 C.ar 1 LIG1 -0.0351 5 C -1.6823 -5.3803 -4.6803 C.ar 1 LIG1 -0.0256 6 C -0.0222 -1.1672 -10.4507 C.ar 1 LIG1 -0.0318 7 C -3.0773 1.4571 -2.5450 C.ar 1 LIG1 0.0029 8 C 0.1203 -0.0343 -11.2236 C.ar 1 LIG1 0.0042 9 C -0.5752 -0.7683 -9.2069 C.ar 1 LIG1 0.0588 10 C -1.4656 -4.9950 -7.0555 C.ar 1 LIG1 0.0927 11 C -1.9800 0.8147 -1.9715 C.ar 1 LIG1 0.0334 12 C -1.1060 -3.6702 -6.8078 C.ar 1 LIG1 0.0474 13 C -2.0798 1.2089 -4.7314 C.ar 1 LIG1 0.0759 14 C -3.1272 1.6543 -3.9250 C.ar 1 LIG1 0.1429 15 C -1.7537 -5.8500 -5.9917 C.ar 1 LIG1 0.1373 16 C -0.7533 0.6085 -9.2657 C.ar 1 LIG1 0.1451 17 C -0.9545 -1.3973 -8.0220 C.ar 1 LIG1 0.1373 18 C -1.5815 0.6728 -7.2068 C.ar 1 LIG1 0.2232 19 C -1.5485 -5.5124 -8.4157 C.cat 1 LIG1 0.2461 20 C -0.6320 0.5756 0.0952 C.3 1 LIG1 0.0263 21 C -3.0036 -0.1717 0.0358 C.3 1 LIG1 0.0263 22 C -0.8024 0.8561 1.5907 C.3 1 LIG1 0.0297 23 C -3.0930 0.1326 1.5337 C.3 1 LIG1 0.0297 24 C -0.6037 0.5528 4.0759 C.3 1 LIG1 0.0021 25 C -2.5186 -0.9024 4.1951 C.3 1 LIG1 0.0021 26 C -5.3045 1.4613 -4.8618 C.3 1 LIG1 0.0789 27 N -1.2537 1.3955 -8.2972 N.ar 1 LIG1 -0.1963 28 N -1.4652 -0.6597 -7.0091 N.ar 1 LIG1 -0.1984 29 N -0.3274 1.0375 -10.4947 N.ar 1 LIG1 -0.3456 30 N -1.9303 0.6152 -0.5871 N.pl3 1 LIG1 -0.3273 31 N -1.7892 -0.0554 2.1769 N.3 1 LIG1 -0.2378 32 N -2.7704 -5.4093 -9.0709 N.am 1 LIG1 -0.3252 33 N -0.8118 -2.7884 -7.8691 N.pl3 1 LIG1 -0.2981 34 N -2.1168 1.4031 -6.1296 N.pl3 1 LIG1 -0.2806 35 N -1.9241 0.2517 3.5258 N.3 1 LIG1 -0.2464 36 O -0.5688 -6.0420 -8.9651 O.2 1 LIG1 -0.2703 37 O -4.2084 2.2831 -4.4666 O.3 1 LIG1 -0.4932 38 F -2.1007 -7.1254 -6.2167 F 1 LIG1 -0.2046 39 H -1.2663 -3.6846 -3.3970 H 1 LIG1 0.0619 40 H -0.0661 -0.1379 -2.3251 H 1 LIG1 0.0637 41 H -0.7507 -2.1544 -5.3007 H 1 LIG1 0.0636 42 H -0.1554 0.2149 -4.7947 H 1 LIG1 0.0638 43 H -1.9099 -6.0555 -3.8403 H 1 LIG1 0.0646 44 H 0.2447 -2.1945 -10.7453 H 1 LIG1 0.0640 45 H -3.9044 1.8087 -1.9082 H 1 LIG1 0.0673 46 H 0.5235 0.0033 -12.2480 H 1 LIG1 0.0807 47 H -0.1400 -0.4412 -0.0586 H 1 LIG1 0.0477 48 H 0.0371 1.3834 -0.3513 H 1 LIG1 0.0477 49 H -3.9996 0.0561 -0.4698 H 1 LIG1 0.0477 50 H -2.7646 -1.2786 -0.0956 H 1 LIG1 0.0477 51 H -1.1250 1.9376 1.7515 H 1 LIG1 0.0456 52 H 0.1994 0.6858 2.1074 H 1 LIG1 0.0456 53 H -3.8715 -0.5407 2.0237 H 1 LIG1 0.0456 54 H -3.4071 1.2207 1.6638 H 1 LIG1 0.0456 55 H -0.7015 0.8065 5.1830 H 1 LIG1 0.0405 56 H -0.1302 1.4231 3.5119 H 1 LIG1 0.0405 57 H 0.0683 -0.3606 3.9587 H 1 LIG1 0.0405 58 H -2.6407 -0.6769 5.3059 H 1 LIG1 0.0405 59 H -1.8636 -1.8239 4.0492 H 1 LIG1 0.0405 60 H -3.5427 -1.1127 3.7406 H 1 LIG1 0.0405 61 H -6.1328 2.1140 -5.2947 H 1 LIG1 0.0660 62 H -5.6949 0.8683 -3.9699 H 1 LIG1 0.0660 63 H -4.9529 0.7250 -5.6579 H 1 LIG1 0.0660 64 H -0.3419 2.0641 -10.8377 H 1 LIG1 0.1668 65 H -3.6128 -4.9442 -8.5751 H 1 LIG1 0.1453 66 H -2.8793 -5.7941 -10.0768 H 1 LIG1 0.1453 67 H -0.3932 -3.2797 -8.7381 H 1 LIG1 0.1536 68 H -2.6641 2.2867 -6.4320 H 1 LIG1 0.1551 @BOND 1 1 3 ar 2 1 5 ar 3 1 39 1 4 2 4 ar 5 2 11 ar 6 2 40 1 7 3 12 ar 8 3 41 1 9 4 13 ar 10 4 42 1 11 5 15 ar 12 5 43 1 13 6 8 ar 14 6 9 ar 15 6 44 1 16 7 11 ar 17 7 14 ar 18 7 45 1 19 8 29 ar 20 8 46 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 30 1 27 12 33 1 28 13 14 ar 29 13 34 1 30 14 37 1 31 15 38 1 32 16 27 ar 33 16 29 ar 34 17 28 ar 35 17 33 1 36 18 27 ar 37 18 28 ar 38 18 34 1 39 19 32 am 40 19 36 2 41 20 22 1 42 20 30 1 43 20 47 1 44 20 48 1 45 21 23 1 46 21 30 1 47 21 49 1 48 21 50 1 49 22 31 1 50 22 51 1 51 22 52 1 52 23 31 1 53 23 53 1 54 23 54 1 55 24 35 1 56 24 55 1 57 24 56 1 58 24 57 1 59 25 35 1 60 25 58 1 61 25 59 1 62 25 60 1 63 26 37 1 64 26 61 1 65 26 62 1 66 26 63 1 67 29 64 1 68 31 35 1 69 32 65 1 70 32 66 1 71 33 67 1 72 34 68 1 @MOLECULE 1_17 68 72 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -2.4650 -4.2229 -4.8883 C.ar 1 LIG1 -0.0573 2 C -0.9326 0.3694 -2.7780 C.ar 1 LIG1 -0.0387 3 C -2.1568 -3.3639 -5.9431 C.ar 1 LIG1 -0.0396 4 C -0.9825 0.5665 -4.1579 C.ar 1 LIG1 -0.0351 5 C -1.7223 -5.3882 -4.6980 C.ar 1 LIG1 -0.0256 6 C -0.0222 -1.1672 -10.4507 C.ar 1 LIG1 -0.0318 7 C -3.0773 1.4571 -2.5450 C.ar 1 LIG1 0.0029 8 C 0.1203 -0.0343 -11.2236 C.ar 1 LIG1 0.0042 9 C -0.5752 -0.7683 -9.2069 C.ar 1 LIG1 0.0588 10 C -0.3633 -4.8356 -6.6175 C.ar 1 LIG1 0.0927 11 C -1.9800 0.8147 -1.9715 C.ar 1 LIG1 0.0334 12 C -1.1060 -3.6702 -6.8078 C.ar 1 LIG1 0.0474 13 C -2.0798 1.2089 -4.7314 C.ar 1 LIG1 0.0759 14 C -3.1272 1.6543 -3.9250 C.ar 1 LIG1 0.1429 15 C -0.6715 -5.6945 -5.5626 C.ar 1 LIG1 0.1373 16 C -0.7533 0.6085 -9.2657 C.ar 1 LIG1 0.1451 17 C -0.9545 -1.3973 -8.0220 C.ar 1 LIG1 0.1373 18 C -1.5815 0.6728 -7.2068 C.ar 1 LIG1 0.2232 19 C 0.7397 -5.1805 -7.5058 C.cat 1 LIG1 0.2461 20 C -1.8463 -0.7484 -0.0520 C.3 1 LIG1 0.0263 21 C -2.5952 1.6005 0.2766 C.3 1 LIG1 0.0263 22 C -1.3047 -0.7310 1.3801 C.3 1 LIG1 0.0297 23 C -2.0298 1.5377 1.6980 C.3 1 LIG1 0.0297 24 C -1.1614 -1.1967 3.8438 C.3 1 LIG1 0.0021 25 C -2.5746 0.6650 4.4230 C.3 1 LIG1 0.0021 26 C -5.3045 1.4613 -4.8618 C.3 1 LIG1 0.0789 27 N -1.2537 1.3955 -8.2972 N.ar 1 LIG1 -0.1963 28 N -1.4652 -0.6597 -7.0091 N.ar 1 LIG1 -0.1984 29 N -0.3274 1.0375 -10.4947 N.ar 1 LIG1 -0.3456 30 N -1.9303 0.6152 -0.5871 N.pl3 1 LIG1 -0.3273 31 N -2.0989 0.1698 2.2205 N.3 1 LIG1 -0.2378 32 N 2.0067 -4.7173 -7.1696 N.am 1 LIG1 -0.3252 33 N -0.8118 -2.7884 -7.8691 N.pl3 1 LIG1 -0.2981 34 N -2.1168 1.4031 -6.1296 N.pl3 1 LIG1 -0.2806 35 N -1.5571 0.1680 3.5005 N.3 1 LIG1 -0.2464 36 O 0.5537 -5.8497 -8.5353 O.2 1 LIG1 -0.2703 37 O -4.2084 2.2831 -4.4666 O.3 1 LIG1 -0.4932 38 F 0.0346 -6.8177 -5.3692 F 1 LIG1 -0.2046 39 H -3.2949 -3.9811 -4.2056 H 1 LIG1 0.0619 40 H -0.0661 -0.1379 -2.3251 H 1 LIG1 0.0637 41 H -2.7432 -2.4436 -6.0933 H 1 LIG1 0.0636 42 H -0.1554 0.2149 -4.7947 H 1 LIG1 0.0638 43 H -1.9656 -6.0665 -3.8649 H 1 LIG1 0.0646 44 H 0.2447 -2.1945 -10.7453 H 1 LIG1 0.0640 45 H -3.9044 1.8087 -1.9082 H 1 LIG1 0.0673 46 H 0.5235 0.0033 -12.2480 H 1 LIG1 0.0807 47 H -2.8736 -1.2420 -0.0758 H 1 LIG1 0.0477 48 H -1.1298 -1.3500 -0.7034 H 1 LIG1 0.0477 49 H -2.4622 2.6487 -0.1513 H 1 LIG1 0.0477 50 H -3.7075 1.3541 0.3179 H 1 LIG1 0.0477 51 H -0.2122 -0.4052 1.3812 H 1 LIG1 0.0456 52 H -1.3791 -1.7850 1.8081 H 1 LIG1 0.0456 53 H -2.6064 2.2464 2.3799 H 1 LIG1 0.0456 54 H -0.9363 1.8584 1.6670 H 1 LIG1 0.0456 55 H -0.7151 -1.2110 4.8927 H 1 LIG1 0.0405 56 H -0.4047 -1.5903 3.0875 H 1 LIG1 0.0405 57 H -2.0803 -1.8709 3.8183 H 1 LIG1 0.0405 58 H -2.1554 0.6739 5.4831 H 1 LIG1 0.0405 59 H -3.5066 0.0104 4.3726 H 1 LIG1 0.0405 60 H -2.8637 1.7268 4.1254 H 1 LIG1 0.0405 61 H -6.1328 2.1140 -5.2947 H 1 LIG1 0.0660 62 H -5.6949 0.8683 -3.9699 H 1 LIG1 0.0660 63 H -4.9529 0.7250 -5.6579 H 1 LIG1 0.0660 64 H -0.3419 2.0641 -10.8377 H 1 LIG1 0.1668 65 H 2.1486 -4.1354 -6.2679 H 1 LIG1 0.1453 66 H 2.8513 -4.9385 -7.8095 H 1 LIG1 0.1453 67 H -0.3932 -3.2797 -8.7381 H 1 LIG1 0.1536 68 H -2.6641 2.2867 -6.4320 H 1 LIG1 0.1551 @BOND 1 1 3 ar 2 1 5 ar 3 1 39 1 4 2 4 ar 5 2 11 ar 6 2 40 1 7 3 12 ar 8 3 41 1 9 4 13 ar 10 4 42 1 11 5 15 ar 12 5 43 1 13 6 8 ar 14 6 9 ar 15 6 44 1 16 7 11 ar 17 7 14 ar 18 7 45 1 19 8 29 ar 20 8 46 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 30 1 27 12 33 1 28 13 14 ar 29 13 34 1 30 14 37 1 31 15 38 1 32 16 27 ar 33 16 29 ar 34 17 28 ar 35 17 33 1 36 18 27 ar 37 18 28 ar 38 18 34 1 39 19 32 am 40 19 36 2 41 20 22 1 42 20 30 1 43 20 47 1 44 20 48 1 45 21 23 1 46 21 30 1 47 21 49 1 48 21 50 1 49 22 31 1 50 22 51 1 51 22 52 1 52 23 31 1 53 23 53 1 54 23 54 1 55 24 35 1 56 24 55 1 57 24 56 1 58 24 57 1 59 25 35 1 60 25 58 1 61 25 59 1 62 25 60 1 63 26 37 1 64 26 61 1 65 26 62 1 66 26 63 1 67 29 64 1 68 31 35 1 69 32 65 1 70 32 66 1 71 33 67 1 72 34 68 1 @MOLECULE 1_18 68 72 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C 2.1024 4.5665 -3.7847 C.ar 1 LIG1 -0.0573 2 C -0.9326 0.3694 -2.7780 C.ar 1 LIG1 -0.0387 3 C 1.6936 4.0493 -5.0139 C.ar 1 LIG1 -0.0396 4 C -0.9825 0.5665 -4.1579 C.ar 1 LIG1 -0.0351 5 C 3.4556 4.5738 -3.4464 C.ar 1 LIG1 -0.0256 6 C 1.6126 1.9829 -10.0565 C.ar 1 LIG1 -0.0318 7 C -3.0773 1.4571 -2.5450 C.ar 1 LIG1 0.0029 8 C 0.8577 1.3895 -11.0460 C.ar 1 LIG1 0.0042 9 C 0.8435 1.9654 -8.8649 C.ar 1 LIG1 0.0588 10 C 3.9912 3.5464 -5.5664 C.ar 1 LIG1 0.0927 11 C -1.9800 0.8147 -1.9715 C.ar 1 LIG1 0.0334 12 C 2.6379 3.5392 -5.9047 C.ar 1 LIG1 0.0474 13 C -2.0798 1.2089 -4.7314 C.ar 1 LIG1 0.0759 14 C -3.1272 1.6543 -3.9250 C.ar 1 LIG1 0.1429 15 C 4.4000 4.0637 -4.3372 C.ar 1 LIG1 0.1373 16 C -0.3661 1.3547 -9.1723 C.ar 1 LIG1 0.1451 17 C 1.0117 2.3908 -7.5480 C.ar 1 LIG1 0.1373 18 C -1.1071 1.5869 -7.0925 C.ar 1 LIG1 0.2232 19 C 4.9994 3.0196 -6.4779 C.cat 1 LIG1 0.2461 20 C -1.9626 1.7716 0.3153 C.3 1 LIG1 0.0263 21 C -1.2163 -0.5670 -0.0854 C.3 1 LIG1 0.0263 22 C -2.4023 1.3455 1.7187 C.3 1 LIG1 0.0297 23 C -1.6797 -0.9133 1.3322 C.3 1 LIG1 0.0297 24 C -2.3673 1.0961 4.2176 C.3 1 LIG1 0.0021 25 C -0.9358 -0.8389 4.1474 C.3 1 LIG1 0.0021 26 C -4.1393 3.7023 -4.5859 C.3 1 LIG1 0.0789 27 N -1.3902 1.1323 -8.3301 N.ar 1 LIG1 -0.1963 28 N 0.0169 2.1957 -6.6518 N.ar 1 LIG1 -0.1984 29 N -0.3411 1.0113 -10.4980 N.ar 1 LIG1 -0.3456 30 N -1.9303 0.6152 -0.5871 N.pl3 1 LIG1 -0.3273 31 N -1.5602 0.2524 2.2131 N.3 1 LIG1 -0.2378 32 N 5.3234 1.6718 -6.3708 N.am 1 LIG1 -0.3252 33 N 2.2029 3.0195 -7.1422 N.pl3 1 LIG1 -0.2981 34 N -2.1168 1.4031 -6.1296 N.pl3 1 LIG1 -0.2806 35 N -2.0106 -0.1123 3.4764 N.3 1 LIG1 -0.2464 36 O 5.5620 3.7505 -7.3094 O.2 1 LIG1 -0.2703 37 O -4.2084 2.2831 -4.4666 O.3 1 LIG1 -0.4932 38 F 5.6976 4.0762 -4.0003 F 1 LIG1 -0.2046 39 H 1.3566 4.9692 -3.0811 H 1 LIG1 0.0619 40 H -0.0661 -0.1379 -2.3251 H 1 LIG1 0.0637 41 H 0.6250 4.0437 -5.2811 H 1 LIG1 0.0636 42 H -0.1554 0.2149 -4.7947 H 1 LIG1 0.0638 43 H 3.7784 4.9824 -2.4758 H 1 LIG1 0.0646 44 H 2.6276 2.3952 -10.1706 H 1 LIG1 0.0640 45 H -3.9044 1.8087 -1.9082 H 1 LIG1 0.0673 46 H 1.1642 1.2445 -12.0940 H 1 LIG1 0.0807 47 H -0.9345 2.2623 0.3595 H 1 LIG1 0.0477 48 H -2.7170 2.5253 -0.0879 H 1 LIG1 0.0477 49 H -1.3898 -1.4533 -0.7811 H 1 LIG1 0.0477 50 H -0.1014 -0.3311 -0.0548 H 1 LIG1 0.0477 51 H -3.4952 1.0216 1.7046 H 1 LIG1 0.0456 52 H -2.2873 2.2367 2.4202 H 1 LIG1 0.0456 53 H -1.0638 -1.7796 1.7443 H 1 LIG1 0.0456 54 H -2.7759 -1.2233 1.2890 H 1 LIG1 0.0456 55 H -2.7386 0.8095 5.2566 H 1 LIG1 0.0405 56 H -3.1713 1.6794 3.6581 H 1 LIG1 0.0405 57 H -1.4457 1.7594 4.3188 H 1 LIG1 0.0405 58 H -1.2795 -1.1507 5.1887 H 1 LIG1 0.0405 59 H -0.0031 -0.1872 4.2183 H 1 LIG1 0.0405 60 H -0.6791 -1.7707 3.5429 H 1 LIG1 0.0405 61 H -5.1041 4.0925 -5.0512 H 1 LIG1 0.0660 62 H -3.2438 4.0015 -5.2248 H 1 LIG1 0.0660 63 H -4.0113 4.1597 -3.5496 H 1 LIG1 0.0660 64 H -1.1437 0.5176 -11.0308 H 1 LIG1 0.1668 65 H 4.8217 1.0510 -5.6396 H 1 LIG1 0.1453 66 H 6.0774 1.2432 -7.0186 H 1 LIG1 0.1453 67 H 2.9301 3.1256 -7.9371 H 1 LIG1 0.1536 68 H -3.1179 1.4124 -6.5414 H 1 LIG1 0.1551 @BOND 1 1 3 ar 2 1 5 ar 3 1 39 1 4 2 4 ar 5 2 11 ar 6 2 40 1 7 3 12 ar 8 3 41 1 9 4 13 ar 10 4 42 1 11 5 15 ar 12 5 43 1 13 6 8 ar 14 6 9 ar 15 6 44 1 16 7 11 ar 17 7 14 ar 18 7 45 1 19 8 29 ar 20 8 46 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 30 1 27 12 33 1 28 13 14 ar 29 13 34 1 30 14 37 1 31 15 38 1 32 16 27 ar 33 16 29 ar 34 17 28 ar 35 17 33 1 36 18 27 ar 37 18 28 ar 38 18 34 1 39 19 32 am 40 19 36 2 41 20 22 1 42 20 30 1 43 20 47 1 44 20 48 1 45 21 23 1 46 21 30 1 47 21 49 1 48 21 50 1 49 22 31 1 50 22 51 1 51 22 52 1 52 23 31 1 53 23 53 1 54 23 54 1 55 24 35 1 56 24 55 1 57 24 56 1 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-1.3973 -8.0220 C.ar 1 LIG1 0.1373 18 C -1.5815 0.6728 -7.2068 C.ar 1 LIG1 0.2232 19 C -1.5485 -5.5124 -8.4157 C.cat 1 LIG1 0.2461 20 C -1.8463 -0.7484 -0.0520 C.3 1 LIG1 0.0263 21 C -2.5952 1.6005 0.2766 C.3 1 LIG1 0.0263 22 C -1.3047 -0.7310 1.3801 C.3 1 LIG1 0.0297 23 C -2.0298 1.5377 1.6980 C.3 1 LIG1 0.0297 24 C -1.1614 -1.1967 3.8438 C.3 1 LIG1 0.0021 25 C -2.5746 0.6650 4.4230 C.3 1 LIG1 0.0021 26 C -5.3045 1.4613 -4.8618 C.3 1 LIG1 0.0789 27 N -1.2537 1.3955 -8.2972 N.ar 1 LIG1 -0.1963 28 N -1.4652 -0.6597 -7.0091 N.ar 1 LIG1 -0.1984 29 N -0.3274 1.0375 -10.4947 N.ar 1 LIG1 -0.3456 30 N -1.9303 0.6152 -0.5871 N.pl3 1 LIG1 -0.3273 31 N -2.0989 0.1698 2.2205 N.3 1 LIG1 -0.2378 32 N -0.3998 -6.0729 -8.9629 N.am 1 LIG1 -0.3252 33 N -0.8118 -2.7884 -7.8691 N.pl3 1 LIG1 -0.2981 34 N -2.1168 1.4031 -6.1296 N.pl3 1 LIG1 -0.2806 35 N -1.5571 0.1680 3.5005 N.3 1 LIG1 -0.2464 36 O -2.6015 -5.4407 -9.0700 O.2 1 LIG1 -0.2703 37 O -4.2084 2.2831 -4.4666 O.3 1 LIG1 -0.4932 38 F -2.1007 -7.1254 -6.2167 F 1 LIG1 -0.2046 39 H -1.2663 -3.6846 -3.3970 H 1 LIG1 0.0619 40 H -0.0661 -0.1379 -2.3251 H 1 LIG1 0.0637 41 H -0.7507 -2.1544 -5.3007 H 1 LIG1 0.0636 42 H -0.1554 0.2149 -4.7947 H 1 LIG1 0.0638 43 H -1.9099 -6.0555 -3.8403 H 1 LIG1 0.0646 44 H 0.2447 -2.1945 -10.7453 H 1 LIG1 0.0640 45 H -3.9044 1.8087 -1.9082 H 1 LIG1 0.0673 46 H 0.5235 0.0033 -12.2480 H 1 LIG1 0.0807 47 H -2.8736 -1.2420 -0.0758 H 1 LIG1 0.0477 48 H -1.1298 -1.3500 -0.7034 H 1 LIG1 0.0477 49 H -2.4622 2.6487 -0.1513 H 1 LIG1 0.0477 50 H -3.7075 1.3541 0.3179 H 1 LIG1 0.0477 51 H -0.2122 -0.4052 1.3812 H 1 LIG1 0.0456 52 H -1.3791 -1.7850 1.8081 H 1 LIG1 0.0456 53 H -2.6064 2.2464 2.3799 H 1 LIG1 0.0456 54 H -0.9363 1.8584 1.6670 H 1 LIG1 0.0456 55 H -0.7151 -1.2110 4.8927 H 1 LIG1 0.0405 56 H -0.4047 -1.5903 3.0875 H 1 LIG1 0.0405 57 H -2.0803 -1.8709 3.8183 H 1 LIG1 0.0405 58 H -2.1554 0.6739 5.4831 H 1 LIG1 0.0405 59 H -3.5066 0.0104 4.3726 H 1 LIG1 0.0405 60 H -2.8637 1.7268 4.1254 H 1 LIG1 0.0405 61 H -6.1328 2.1140 -5.2947 H 1 LIG1 0.0660 62 H -5.6949 0.8683 -3.9699 H 1 LIG1 0.0660 63 H -4.9529 0.7250 -5.6579 H 1 LIG1 0.0660 64 H -0.3419 2.0641 -10.8377 H 1 LIG1 0.1668 65 H 0.5086 -6.1264 -8.3765 H 1 LIG1 0.1453 66 H -0.4138 -6.4558 -9.9753 H 1 LIG1 0.1453 67 H -0.3932 -3.2797 -8.7381 H 1 LIG1 0.1536 68 H -2.6641 2.2867 -6.4320 H 1 LIG1 0.1551 @BOND 1 1 3 ar 2 1 5 ar 3 1 39 1 4 2 4 ar 5 2 11 ar 6 2 40 1 7 3 12 ar 8 3 41 1 9 4 13 ar 10 4 42 1 11 5 15 ar 12 5 43 1 13 6 8 ar 14 6 9 ar 15 6 44 1 16 7 11 ar 17 7 14 ar 18 7 45 1 19 8 29 ar 20 8 46 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 30 1 27 12 33 1 28 13 14 ar 29 13 34 1 30 14 37 1 31 15 38 1 32 16 27 ar 33 16 29 ar 34 17 28 ar 35 17 33 1 36 18 27 ar 37 18 28 ar 38 18 34 1 39 19 32 am 40 19 36 2 41 20 22 1 42 20 30 1 43 20 47 1 44 20 48 1 45 21 23 1 46 21 30 1 47 21 49 1 48 21 50 1 49 22 31 1 50 22 51 1 51 22 52 1 52 23 31 1 53 23 53 1 54 23 54 1 55 24 35 1 56 24 55 1 57 24 56 1 58 24 57 1 59 25 35 1 60 25 58 1 61 25 59 1 62 25 60 1 63 26 37 1 64 26 61 1 65 26 62 1 66 26 63 1 67 29 64 1 68 31 35 1 69 32 65 1 70 32 66 1 71 33 67 1 72 34 68 1 @MOLECULE 1_20 68 72 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C 2.5856 3.4617 -3.4906 C.ar 1 LIG1 -0.0573 2 C -0.9326 0.3694 -2.7780 C.ar 1 LIG1 -0.0387 3 C 2.1670 2.9639 -4.7245 C.ar 1 LIG1 -0.0396 4 C -0.9825 0.5665 -4.1579 C.ar 1 LIG1 -0.0351 5 C 3.4751 4.5349 -3.4369 C.ar 1 LIG1 -0.0256 6 C 1.6126 1.9829 -10.0565 C.ar 1 LIG1 -0.0318 7 C -3.0773 1.4571 -2.5450 C.ar 1 LIG1 0.0029 8 C 0.8577 1.3895 -11.0460 C.ar 1 LIG1 0.0042 9 C 0.8435 1.9654 -8.8649 C.ar 1 LIG1 0.0588 10 C 3.5275 4.6123 -5.8510 C.ar 1 LIG1 0.0927 11 C -1.9800 0.8147 -1.9715 C.ar 1 LIG1 0.0334 12 C 2.6379 3.5392 -5.9047 C.ar 1 LIG1 0.0474 13 C -2.0798 1.2089 -4.7314 C.ar 1 LIG1 0.0759 14 C -3.1272 1.6543 -3.9250 C.ar 1 LIG1 0.1429 15 C 3.9460 5.1102 -4.6171 C.ar 1 LIG1 0.1373 16 C -0.3661 1.3547 -9.1723 C.ar 1 LIG1 0.1451 17 C 1.0117 2.3908 -7.5480 C.ar 1 LIG1 0.1373 18 C -1.1071 1.5869 -7.0925 C.ar 1 LIG1 0.2232 19 C 4.0357 5.2324 -7.0683 C.cat 1 LIG1 0.2461 20 C -1.9626 1.7716 0.3153 C.3 1 LIG1 0.0263 21 C -1.2163 -0.5670 -0.0854 C.3 1 LIG1 0.0263 22 C -2.4023 1.3455 1.7187 C.3 1 LIG1 0.0297 23 C -1.6797 -0.9133 1.3322 C.3 1 LIG1 0.0297 24 C -2.3673 1.0961 4.2176 C.3 1 LIG1 0.0021 25 C -0.9358 -0.8389 4.1474 C.3 1 LIG1 0.0021 26 C -4.1393 3.7023 -4.5859 C.3 1 LIG1 0.0789 27 N -1.3902 1.1323 -8.3301 N.ar 1 LIG1 -0.1963 28 N 0.0169 2.1957 -6.6518 N.ar 1 LIG1 -0.1984 29 N -0.3411 1.0113 -10.4980 N.ar 1 LIG1 -0.3456 30 N -1.9303 0.6152 -0.5871 N.pl3 1 LIG1 -0.3273 31 N -1.5602 0.2524 2.2131 N.3 1 LIG1 -0.2378 32 N 5.2090 4.7204 -7.6107 N.am 1 LIG1 -0.3252 33 N 2.2029 3.0195 -7.1422 N.pl3 1 LIG1 -0.2981 34 N -2.1168 1.4031 -6.1296 N.pl3 1 LIG1 -0.2806 35 N -2.0106 -0.1123 3.4764 N.3 1 LIG1 -0.2464 36 O 3.4525 6.1944 -7.5941 O.2 1 LIG1 -0.2703 37 O -4.2084 2.2831 -4.4666 O.3 1 LIG1 -0.4932 38 F 4.8008 6.1410 -4.5521 F 1 LIG1 -0.2046 39 H 2.2138 3.0074 -2.5586 H 1 LIG1 0.0619 40 H -0.0661 -0.1379 -2.3251 H 1 LIG1 0.0637 41 H 1.4646 2.1165 -4.7669 H 1 LIG1 0.0636 42 H -0.1554 0.2149 -4.7947 H 1 LIG1 0.0638 43 H 3.8056 4.9280 -2.4625 H 1 LIG1 0.0646 44 H 2.6276 2.3952 -10.1706 H 1 LIG1 0.0640 45 H -3.9044 1.8087 -1.9082 H 1 LIG1 0.0673 46 H 1.1642 1.2445 -12.0940 H 1 LIG1 0.0807 47 H -0.9345 2.2623 0.3595 H 1 LIG1 0.0477 48 H -2.7170 2.5253 -0.0879 H 1 LIG1 0.0477 49 H -1.3898 -1.4533 -0.7811 H 1 LIG1 0.0477 50 H -0.1014 -0.3311 -0.0548 H 1 LIG1 0.0477 51 H -3.4952 1.0216 1.7046 H 1 LIG1 0.0456 52 H -2.2873 2.2367 2.4202 H 1 LIG1 0.0456 53 H -1.0638 -1.7796 1.7443 H 1 LIG1 0.0456 54 H -2.7759 -1.2233 1.2890 H 1 LIG1 0.0456 55 H -2.7386 0.8095 5.2566 H 1 LIG1 0.0405 56 H -3.1713 1.6794 3.6581 H 1 LIG1 0.0405 57 H -1.4457 1.7594 4.3188 H 1 LIG1 0.0405 58 H -1.2795 -1.1507 5.1887 H 1 LIG1 0.0405 59 H -0.0031 -0.1872 4.2183 H 1 LIG1 0.0405 60 H -0.6791 -1.7707 3.5429 H 1 LIG1 0.0405 61 H -5.1041 4.0925 -5.0512 H 1 LIG1 0.0660 62 H -3.2438 4.0015 -5.2248 H 1 LIG1 0.0660 63 H -4.0113 4.1597 -3.5496 H 1 LIG1 0.0660 64 H -1.1437 0.5176 -11.0308 H 1 LIG1 0.1668 65 H 5.7028 3.8812 -7.1377 H 1 LIG1 0.1453 66 H 5.6287 5.1610 -8.5060 H 1 LIG1 0.1453 67 H 2.9301 3.1256 -7.9371 H 1 LIG1 0.1536 68 H -3.1179 1.4124 -6.5414 H 1 LIG1 0.1551 @BOND 1 1 3 ar 2 1 5 ar 3 1 39 1 4 2 4 ar 5 2 11 ar 6 2 40 1 7 3 12 ar 8 3 41 1 9 4 13 ar 10 4 42 1 11 5 15 ar 12 5 43 1 13 6 8 ar 14 6 9 ar 15 6 44 1 16 7 11 ar 17 7 14 ar 18 7 45 1 19 8 29 ar 20 8 46 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 30 1 27 12 33 1 28 13 14 ar 29 13 34 1 30 14 37 1 31 15 38 1 32 16 27 ar 33 16 29 ar 34 17 28 ar 35 17 33 1 36 18 27 ar 37 18 28 ar 38 18 34 1 39 19 32 am 40 19 36 2 41 20 22 1 42 20 30 1 43 20 47 1 44 20 48 1 45 21 23 1 46 21 30 1 47 21 49 1 48 21 50 1 49 22 31 1 50 22 51 1 51 22 52 1 52 23 31 1 53 23 53 1 54 23 54 1 55 24 35 1 56 24 55 1 57 24 56 1 58 24 57 1 59 25 35 1 60 25 58 1 61 25 59 1 62 25 60 1 63 26 37 1 64 26 61 1 65 26 62 1 66 26 63 1 67 29 64 1 68 31 35 1 69 32 65 1 70 32 66 1 71 33 67 1 72 34 68 1 @MOLECULE 1_21 68 72 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C 6.4222 -0.5622 -2.5393 C.ar 1 LIG1 -0.0573 2 C 2.4702 -2.0177 -2.3404 C.ar 1 LIG1 -0.0387 3 C 6.0051 -0.4216 -3.8628 C.ar 1 LIG1 -0.0396 4 C 2.5786 -1.8301 -3.7184 C.ar 1 LIG1 -0.0351 5 C 7.6568 -1.1459 -2.2554 C.ar 1 LIG1 -0.0256 6 C 5.8100 -0.3473 -9.3091 C.ar 1 LIG1 -0.0318 7 C 0.3310 -0.8951 -2.3558 C.ar 1 LIG1 0.0029 8 C 5.0168 -0.2403 -10.4317 C.ar 1 LIG1 0.0042 9 C 4.9508 -0.5305 -8.1955 C.ar 1 LIG1 0.0588 10 C 8.0573 -1.4484 -4.6186 C.ar 1 LIG1 0.0927 11 C 1.3464 -1.5502 -1.6591 C.ar 1 LIG1 0.0334 12 C 6.8226 -0.8647 -4.9025 C.ar 1 LIG1 0.0474 13 C 1.5631 -1.1750 -4.4150 C.ar 1 LIG1 0.0759 14 C 0.4393 -0.7074 -3.7337 C.ar 1 LIG1 0.1429 15 C 8.4744 -1.5891 -3.2950 C.ar 1 LIG1 0.1373 16 C 3.6497 -0.5297 -8.6832 C.ar 1 LIG1 0.1451 17 C 5.1023 -0.6995 -6.8200 C.ar 1 LIG1 0.1373 18 C 2.8004 -0.8297 -6.6541 C.ar 1 LIG1 0.2232 19 C 8.9315 -1.9206 -5.6852 C.cat 1 LIG1 0.2461 20 C 1.8565 -2.8991 0.3622 C.3 1 LIG1 0.0263 21 C 0.8901 -0.6540 0.6327 C.3 1 LIG1 0.0263 22 C 3.0955 -2.4305 1.1397 C.3 1 LIG1 0.0297 23 C 2.1455 -0.2097 1.3892 C.3 1 LIG1 0.0297 24 C 4.7401 -2.1021 3.0052 C.3 1 LIG1 0.0021 25 C 3.5356 -0.2371 3.9378 C.3 1 LIG1 0.0021 26 C -0.4588 1.3512 -4.5156 C.3 1 LIG1 0.0789 27 N 2.5227 -0.6751 -7.9646 N.ar 1 LIG1 -0.1963 28 N 4.0058 -0.8511 -6.0418 N.ar 1 LIG1 -0.1984 29 N 3.7073 -0.3533 -10.0402 N.ar 1 LIG1 -0.3456 30 N 1.2382 -1.7388 -0.2873 N.pl3 1 LIG1 -0.3273 31 N 2.7457 -1.3589 2.0835 N.3 1 LIG1 -0.2378 32 N 8.7821 -3.2375 -6.1052 N.am 1 LIG1 -0.3252 33 N 6.3811 -0.7141 -6.2341 N.pl3 1 LIG1 -0.2981 34 N 1.6863 -0.9906 -5.8096 N.pl3 1 LIG1 -0.2806 35 N 3.9108 -0.9350 2.7107 N.3 1 LIG1 -0.2464 36 O 9.7909 -1.1798 -6.1901 O.2 1 LIG1 -0.2703 37 O -0.5640 -0.0659 -4.3968 O.3 1 LIG1 -0.4932 38 F 9.6587 -2.1486 -3.0091 F 1 LIG1 -0.2046 39 H 5.7766 -0.2123 -1.7183 H 1 LIG1 0.0619 40 H 3.2721 -2.5350 -1.7903 H 1 LIG1 0.0637 41 H 5.0301 0.0393 -4.0870 H 1 LIG1 0.0636 42 H 3.4661 -2.1993 -4.2564 H 1 LIG1 0.0638 43 H 7.9862 -1.2569 -1.2102 H 1 LIG1 0.0646 44 H 6.9101 -0.2993 -9.2820 H 1 LIG1 0.0640 45 H -0.5565 -0.5260 -1.8178 H 1 LIG1 0.0673 46 H 5.3728 -0.0902 -11.4632 H 1 LIG1 0.0807 47 H 1.1139 -3.4029 1.0653 H 1 LIG1 0.0477 48 H 2.1662 -3.6599 -0.4283 H 1 LIG1 0.0477 49 H 0.4433 0.2235 0.0583 H 1 LIG1 0.0477 50 H 0.1125 -1.0268 1.3784 H 1 LIG1 0.0477 51 H 3.8964 -2.0662 0.4149 H 1 LIG1 0.0456 52 H 3.5021 -3.3142 1.7341 H 1 LIG1 0.0456 53 H 1.8842 0.6094 2.1378 H 1 LIG1 0.0456 54 H 2.8996 0.2058 0.6420 H 1 LIG1 0.0456 55 H 5.7000 -1.7666 3.5205 H 1 LIG1 0.0405 56 H 4.9840 -2.6655 2.0446 H 1 LIG1 0.0405 57 H 4.1679 -2.8031 3.6986 H 1 LIG1 0.0405 58 H 4.4754 0.1223 4.4737 H 1 LIG1 0.0405 59 H 2.9340 -0.9278 4.6165 H 1 LIG1 0.0405 60 H 2.8874 0.6628 3.6739 H 1 LIG1 0.0405 61 H -1.3589 1.7529 -5.0884 H 1 LIG1 0.0660 62 H 0.5074 1.6317 -5.0516 H 1 LIG1 0.0660 63 H -0.4404 1.8142 -3.4740 H 1 LIG1 0.0660 64 H 2.8514 -0.3098 -10.7015 H 1 LIG1 0.1668 65 H 8.0271 -3.8676 -5.6527 H 1 LIG1 0.1453 66 H 9.4208 -3.6328 -6.8847 H 1 LIG1 0.1453 67 H 7.1861 -0.5840 -6.9461 H 1 LIG1 0.1536 68 H 0.7380 -0.9687 -6.3312 H 1 LIG1 0.1551 @BOND 1 1 3 ar 2 1 5 ar 3 1 39 1 4 2 4 ar 5 2 11 ar 6 2 40 1 7 3 12 ar 8 3 41 1 9 4 13 ar 10 4 42 1 11 5 15 ar 12 5 43 1 13 6 8 ar 14 6 9 ar 15 6 44 1 16 7 11 ar 17 7 14 ar 18 7 45 1 19 8 29 ar 20 8 46 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 30 1 27 12 33 1 28 13 14 ar 29 13 34 1 30 14 37 1 31 15 38 1 32 16 27 ar 33 16 29 ar 34 17 28 ar 35 17 33 1 36 18 27 ar 37 18 28 ar 38 18 34 1 39 19 32 am 40 19 36 2 41 20 22 1 42 20 30 1 43 20 47 1 44 20 48 1 45 21 23 1 46 21 30 1 47 21 49 1 48 21 50 1 49 22 31 1 50 22 51 1 51 22 52 1 52 23 31 1 53 23 53 1 54 23 54 1 55 24 35 1 56 24 55 1 57 24 56 1 58 24 57 1 59 25 35 1 60 25 58 1 61 25 59 1 62 25 60 1 63 26 37 1 64 26 61 1 65 26 62 1 66 26 63 1 67 29 64 1 68 31 35 1 69 32 65 1 70 32 66 1 71 33 67 1 72 34 68 1 @MOLECULE 1_22 68 72 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C 3.6299 -5.9072 -3.4936 C.ar 1 LIG1 -0.0573 2 C 2.4702 -2.0177 -2.3404 C.ar 1 LIG1 -0.0387 3 C 3.4661 -5.2835 -4.7304 C.ar 1 LIG1 -0.0396 4 C 2.5786 -1.8301 -3.7184 C.ar 1 LIG1 -0.0351 5 C 4.7734 -6.6648 -3.2405 C.ar 1 LIG1 -0.0256 6 C 4.0727 -3.6771 -9.9026 C.ar 1 LIG1 -0.0318 7 C 0.3310 -0.8951 -2.3558 C.ar 1 LIG1 0.0029 8 C 3.6866 -2.7917 -10.8864 C.ar 1 LIG1 0.0042 9 C 3.5600 -3.1962 -8.6706 C.ar 1 LIG1 0.0588 10 C 5.5894 -6.1750 -5.4611 C.ar 1 LIG1 0.0927 11 C 1.3464 -1.5502 -1.6591 C.ar 1 LIG1 0.0334 12 C 4.4459 -5.4174 -5.7142 C.ar 1 LIG1 0.0474 13 C 1.5631 -1.1750 -4.4150 C.ar 1 LIG1 0.0759 14 C 0.4393 -0.7074 -3.7337 C.ar 1 LIG1 0.1429 15 C 5.7532 -6.7988 -4.2243 C.ar 1 LIG1 0.1373 16 C 2.8711 -2.0221 -8.9493 C.ar 1 LIG1 0.1451 17 C 3.5871 -3.6034 -7.3376 C.ar 1 LIG1 0.1373 18 C 2.3270 -1.7372 -6.8158 C.ar 1 LIG1 0.2232 19 C 6.6289 -6.3321 -6.4708 C.cat 1 LIG1 0.2461 20 C 0.5029 -0.7822 0.5464 C.3 1 LIG1 0.0263 21 C 1.4634 -3.0376 0.3504 C.3 1 LIG1 0.0263 22 C -0.8308 -1.4158 0.9695 C.3 1 LIG1 0.0297 23 C 0.1163 -3.6418 0.7575 C.3 1 LIG1 0.0297 24 C -2.7355 -2.1975 2.4025 C.3 1 LIG1 0.0021 25 C -1.6497 -4.2692 2.9747 C.3 1 LIG1 0.0021 26 C -1.6221 -0.8735 -4.9079 C.3 1 LIG1 0.0789 27 N 2.2284 -1.2392 -8.0652 N.ar 1 LIG1 -0.1963 28 N 2.9587 -2.8578 -6.3995 N.ar 1 LIG1 -0.1984 29 N 2.9570 -1.7915 -10.2966 N.ar 1 LIG1 -0.3456 30 N 1.2382 -1.7388 -0.2873 N.pl3 1 LIG1 -0.3273 31 N -0.6078 -2.7084 1.6336 N.3 1 LIG1 -0.2378 32 N 7.6582 -5.3976 -6.4866 N.am 1 LIG1 -0.3252 33 N 4.2599 -4.7793 -6.9587 N.pl3 1 LIG1 -0.2981 34 N 1.6863 -0.9906 -5.8096 N.pl3 1 LIG1 -0.2806 35 N -1.8463 -3.2602 1.9371 N.3 1 LIG1 -0.2464 36 O 6.5893 -7.2568 -7.2988 O.2 1 LIG1 -0.2703 37 O -0.5640 -0.0659 -4.3968 O.3 1 LIG1 -0.4932 38 F 6.8476 -7.5298 -3.9688 F 1 LIG1 -0.2046 39 H 2.8562 -5.8015 -2.7167 H 1 LIG1 0.0619 40 H 3.2721 -2.5350 -1.7903 H 1 LIG1 0.0637 41 H 2.5631 -4.6852 -4.9302 H 1 LIG1 0.0636 42 H 3.4661 -2.1993 -4.2564 H 1 LIG1 0.0638 43 H 4.9027 -7.1573 -2.2637 H 1 LIG1 0.0646 44 H 4.6702 -4.5911 -10.0470 H 1 LIG1 0.0640 45 H -0.5565 -0.5260 -1.8178 H 1 LIG1 0.0673 46 H 3.9230 -2.8735 -11.9591 H 1 LIG1 0.0807 47 H 1.1177 -0.5012 1.4644 H 1 LIG1 0.0477 48 H 0.3025 0.1691 -0.0491 H 1 LIG1 0.0477 49 H 2.0117 -3.7382 -0.3624 H 1 LIG1 0.0477 50 H 2.1088 -2.8949 1.2792 H 1 LIG1 0.0477 51 H -1.5028 -1.5554 0.0592 H 1 LIG1 0.0456 52 H -1.3426 -0.7154 1.7092 H 1 LIG1 0.0456 53 H 0.2765 -4.6369 1.2900 H 1 LIG1 0.0456 54 H -0.5049 -3.8257 -0.1805 H 1 LIG1 0.0456 55 H -3.7560 -2.6385 2.6549 H 1 LIG1 0.0405 56 H -2.8405 -1.3921 1.6025 H 1 LIG1 0.0405 57 H -2.2917 -1.7204 3.3379 H 1 LIG1 0.0405 58 H -2.6529 -4.7392 3.2434 H 1 LIG1 0.0405 59 H -1.1745 -3.7986 3.8979 H 1 LIG1 0.0405 60 H -0.9496 -5.0788 2.5823 H 1 LIG1 0.0405 61 H -2.3859 -0.2112 -5.4348 H 1 LIG1 0.0660 62 H -2.1196 -1.4538 -4.0621 H 1 LIG1 0.0660 63 H -1.1954 -1.6211 -5.6553 H 1 LIG1 0.0660 64 H 2.5169 -0.9497 -10.8157 H 1 LIG1 0.1668 65 H 7.6752 -4.5987 -5.7564 H 1 LIG1 0.1453 66 H 8.4426 -5.4689 -7.2291 H 1 LIG1 0.1453 67 H 4.7277 -5.2973 -7.7861 H 1 LIG1 0.1536 68 H 1.1909 -0.1008 -6.1765 H 1 LIG1 0.1551 @BOND 1 1 3 ar 2 1 5 ar 3 1 39 1 4 2 4 ar 5 2 11 ar 6 2 40 1 7 3 12 ar 8 3 41 1 9 4 13 ar 10 4 42 1 11 5 15 ar 12 5 43 1 13 6 8 ar 14 6 9 ar 15 6 44 1 16 7 11 ar 17 7 14 ar 18 7 45 1 19 8 29 ar 20 8 46 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 30 1 27 12 33 1 28 13 14 ar 29 13 34 1 30 14 37 1 31 15 38 1 32 16 27 ar 33 16 29 ar 34 17 28 ar 35 17 33 1 36 18 27 ar 37 18 28 ar 38 18 34 1 39 19 32 am 40 19 36 2 41 20 22 1 42 20 30 1 43 20 47 1 44 20 48 1 45 21 23 1 46 21 30 1 47 21 49 1 48 21 50 1 49 22 31 1 50 22 51 1 51 22 52 1 52 23 31 1 53 23 53 1 54 23 54 1 55 24 35 1 56 24 55 1 57 24 56 1 58 24 57 1 59 25 35 1 60 25 58 1 61 25 59 1 62 25 60 1 63 26 37 1 64 26 61 1 65 26 62 1 66 26 63 1 67 29 64 1 68 31 35 1 69 32 65 1 70 32 66 1 71 33 67 1 72 34 68 1 @MOLECULE 1_23 68 72 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -1.5142 4.9561 -10.6373 C.ar 1 LIG1 -0.0573 2 C -0.9326 0.3694 -2.7780 C.ar 1 LIG1 -0.0387 3 C -1.4371 3.6028 -10.3087 C.ar 1 LIG1 -0.0396 4 C -0.9825 0.5665 -4.1579 C.ar 1 LIG1 -0.0351 5 C -0.5914 5.5124 -11.5232 C.ar 1 LIG1 -0.0256 6 C -0.0743 -1.6714 -10.1347 C.ar 1 LIG1 -0.0318 7 C -3.0773 1.4571 -2.5450 C.ar 1 LIG1 0.0029 8 C -0.1727 -2.8644 -9.4504 C.ar 1 LIG1 0.0042 9 C -0.5631 -0.6489 -9.2818 C.ar 1 LIG1 0.0588 10 C 0.4856 3.3619 -11.7517 C.ar 1 LIG1 0.0927 11 C -1.9800 0.8147 -1.9715 C.ar 1 LIG1 0.0334 12 C -0.4372 2.8057 -10.8659 C.ar 1 LIG1 0.0474 13 C -2.0798 1.2089 -4.7314 C.ar 1 LIG1 0.0759 14 C -3.1272 1.6543 -3.9250 C.ar 1 LIG1 0.1429 15 C 0.4085 4.7153 -12.0803 C.ar 1 LIG1 0.1373 16 C -0.9458 -1.2604 -8.0942 C.ar 1 LIG1 0.1451 17 C -0.7351 0.7325 -9.3570 C.ar 1 LIG1 0.1373 18 C -1.5815 0.6728 -7.2068 C.ar 1 LIG1 0.2232 19 C 1.5409 2.5526 -12.3484 C.cat 1 LIG1 0.2461 20 C -0.6320 0.5756 0.0952 C.3 1 LIG1 0.0263 21 C -3.0036 -0.1717 0.0358 C.3 1 LIG1 0.0263 22 C -0.8024 0.8561 1.5907 C.3 1 LIG1 0.0297 23 C -3.0930 0.1326 1.5337 C.3 1 LIG1 0.0297 24 C -0.6037 0.5528 4.0759 C.3 1 LIG1 0.0021 25 C -2.5186 -0.9024 4.1951 C.3 1 LIG1 0.0021 26 C -5.3045 1.4613 -4.8618 C.3 1 LIG1 0.0789 27 N -1.4649 -0.6564 -7.0110 N.ar 1 LIG1 -0.1963 28 N -1.2533 1.3987 -8.2993 N.ar 1 LIG1 -0.1984 29 N -0.7022 -2.6030 -8.2127 N.ar 1 LIG1 -0.3456 30 N -1.9303 0.6152 -0.5871 N.pl3 1 LIG1 -0.3273 31 N -1.7892 -0.0554 2.1769 N.3 1 LIG1 -0.2378 32 N 1.2645 1.9229 -13.5568 N.am 1 LIG1 -0.3252 33 N -0.3763 1.4394 -10.5191 N.pl3 1 LIG1 -0.2981 34 N -2.1168 1.4031 -6.1296 N.pl3 1 LIG1 -0.2806 35 N -1.9241 0.2517 3.5258 N.3 1 LIG1 -0.2464 36 O 2.6419 2.4154 -11.7908 O.2 1 LIG1 -0.2703 37 O -4.2084 2.2831 -4.4666 O.3 1 LIG1 -0.4932 38 F 1.2896 5.2619 -12.9303 F 1 LIG1 -0.2046 39 H -2.3038 5.5856 -10.1973 H 1 LIG1 0.0619 40 H -0.0661 -0.1379 -2.3251 H 1 LIG1 0.0637 41 H -2.1658 3.1635 -9.6092 H 1 LIG1 0.0636 42 H -0.1554 0.2149 -4.7947 H 1 LIG1 0.0638 43 H -0.6523 6.5811 -11.7828 H 1 LIG1 0.0646 44 H 0.3131 -1.5370 -11.1570 H 1 LIG1 0.0640 45 H -3.9044 1.8087 -1.9082 H 1 LIG1 0.0673 46 H 0.1225 -3.8548 -9.8315 H 1 LIG1 0.0807 47 H -0.1400 -0.4412 -0.0586 H 1 LIG1 0.0477 48 H 0.0371 1.3834 -0.3513 H 1 LIG1 0.0477 49 H -3.9996 0.0561 -0.4698 H 1 LIG1 0.0477 50 H -2.7646 -1.2786 -0.0956 H 1 LIG1 0.0477 51 H -1.1250 1.9376 1.7515 H 1 LIG1 0.0456 52 H 0.1994 0.6858 2.1074 H 1 LIG1 0.0456 53 H -3.8715 -0.5407 2.0237 H 1 LIG1 0.0456 54 H -3.4071 1.2207 1.6638 H 1 LIG1 0.0456 55 H -0.7015 0.8065 5.1830 H 1 LIG1 0.0405 56 H -0.1302 1.4231 3.5119 H 1 LIG1 0.0405 57 H 0.0683 -0.3606 3.9587 H 1 LIG1 0.0405 58 H -2.6407 -0.6769 5.3059 H 1 LIG1 0.0405 59 H -1.8636 -1.8239 4.0492 H 1 LIG1 0.0405 60 H -3.5427 -1.1127 3.7406 H 1 LIG1 0.0405 61 H -6.1328 2.1140 -5.2947 H 1 LIG1 0.0660 62 H -5.6949 0.8683 -3.9699 H 1 LIG1 0.0660 63 H -4.9529 0.7250 -5.6579 H 1 LIG1 0.0660 64 H -0.8975 -3.3434 -7.4475 H 1 LIG1 0.1668 65 H 0.2986 2.0548 -14.0274 H 1 LIG1 0.1453 66 H 2.0152 1.3007 -14.0270 H 1 LIG1 0.1453 67 H 0.0264 0.8104 -11.3027 H 1 LIG1 0.1536 68 H -2.6641 2.2867 -6.4320 H 1 LIG1 0.1551 @BOND 1 1 3 ar 2 1 5 ar 3 1 39 1 4 2 4 ar 5 2 11 ar 6 2 40 1 7 3 12 ar 8 3 41 1 9 4 13 ar 10 4 42 1 11 5 15 ar 12 5 43 1 13 6 8 ar 14 6 9 ar 15 6 44 1 16 7 11 ar 17 7 14 ar 18 7 45 1 19 8 29 ar 20 8 46 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 30 1 27 12 33 1 28 13 14 ar 29 13 34 1 30 14 37 1 31 15 38 1 32 16 27 ar 33 16 29 ar 34 17 28 ar 35 17 33 1 36 18 27 ar 37 18 28 ar 38 18 34 1 39 19 32 am 40 19 36 2 41 20 22 1 42 20 30 1 43 20 47 1 44 20 48 1 45 21 23 1 46 21 30 1 47 21 49 1 48 21 50 1 49 22 31 1 50 22 51 1 51 22 52 1 52 23 31 1 53 23 53 1 54 23 54 1 55 24 35 1 56 24 55 1 57 24 56 1 58 24 57 1 59 25 35 1 60 25 58 1 61 25 59 1 62 25 60 1 63 26 37 1 64 26 61 1 65 26 62 1 66 26 63 1 67 29 64 1 68 31 35 1 69 32 65 1 70 32 66 1 71 33 67 1 72 34 68 1 @MOLECULE 1_24 68 72 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -0.3710 5.1223 -10.1835 C.ar 1 LIG1 -0.0573 2 C -0.9326 0.3694 -2.7780 C.ar 1 LIG1 -0.0387 3 C -0.3149 3.7662 -9.8619 C.ar 1 LIG1 -0.0396 4 C -0.9825 0.5665 -4.1579 C.ar 1 LIG1 -0.0351 5 C -0.5496 5.5179 -11.5092 C.ar 1 LIG1 -0.0256 6 C -0.0743 -1.6714 -10.1347 C.ar 1 LIG1 -0.0318 7 C -3.0773 1.4571 -2.5450 C.ar 1 LIG1 0.0029 8 C -0.1727 -2.8644 -9.4504 C.ar 1 LIG1 0.0042 9 C -0.5631 -0.6489 -9.2818 C.ar 1 LIG1 0.0588 10 C -0.6157 3.2012 -12.1916 C.ar 1 LIG1 0.0927 11 C -1.9800 0.8147 -1.9715 C.ar 1 LIG1 0.0334 12 C -0.4372 2.8057 -10.8659 C.ar 1 LIG1 0.0474 13 C -2.0798 1.2089 -4.7314 C.ar 1 LIG1 0.0759 14 C -3.1272 1.6543 -3.9250 C.ar 1 LIG1 0.1429 15 C -0.6719 4.5573 -12.5132 C.ar 1 LIG1 0.1373 16 C -0.9458 -1.2604 -8.0942 C.ar 1 LIG1 0.1451 17 C -0.7351 0.7325 -9.3570 C.ar 1 LIG1 0.1373 18 C -1.5815 0.6728 -7.2068 C.ar 1 LIG1 0.2232 19 C -0.7461 2.2191 -13.2607 C.cat 1 LIG1 0.2461 20 C -0.6320 0.5756 0.0952 C.3 1 LIG1 0.0263 21 C -3.0036 -0.1717 0.0358 C.3 1 LIG1 0.0263 22 C -0.8024 0.8561 1.5907 C.3 1 LIG1 0.0297 23 C -3.0930 0.1326 1.5337 C.3 1 LIG1 0.0297 24 C -0.6037 0.5528 4.0759 C.3 1 LIG1 0.0021 25 C -2.5186 -0.9024 4.1951 C.3 1 LIG1 0.0021 26 C -5.3045 1.4613 -4.8618 C.3 1 LIG1 0.0789 27 N -1.4649 -0.6564 -7.0110 N.ar 1 LIG1 -0.1963 28 N -1.2533 1.3987 -8.2993 N.ar 1 LIG1 -0.1984 29 N -0.7022 -2.6030 -8.2127 N.ar 1 LIG1 -0.3456 30 N -1.9303 0.6152 -0.5871 N.pl3 1 LIG1 -0.3273 31 N -1.7892 -0.0554 2.1769 N.3 1 LIG1 -0.2378 32 N 0.4177 1.7978 -13.8940 N.am 1 LIG1 -0.3252 33 N -0.3763 1.4394 -10.5191 N.pl3 1 LIG1 -0.2981 34 N -2.1168 1.4031 -6.1296 N.pl3 1 LIG1 -0.2806 35 N -1.9241 0.2517 3.5258 N.3 1 LIG1 -0.2464 36 O -1.8573 1.7858 -13.6065 O.2 1 LIG1 -0.2703 37 O -4.2084 2.2831 -4.4666 O.3 1 LIG1 -0.4932 38 F -0.8429 4.9503 -13.7835 F 1 LIG1 -0.2046 39 H -0.2743 5.8808 -9.3907 H 1 LIG1 0.0619 40 H -0.0661 -0.1379 -2.3251 H 1 LIG1 0.0637 41 H -0.1740 3.4538 -8.8151 H 1 LIG1 0.0636 42 H -0.1554 0.2149 -4.7947 H 1 LIG1 0.0638 43 H -0.5941 6.5888 -11.7632 H 1 LIG1 0.0646 44 H 0.3131 -1.5370 -11.1570 H 1 LIG1 0.0640 45 H -3.9044 1.8087 -1.9082 H 1 LIG1 0.0673 46 H 0.1225 -3.8548 -9.8315 H 1 LIG1 0.0807 47 H -0.1400 -0.4412 -0.0586 H 1 LIG1 0.0477 48 H 0.0371 1.3834 -0.3513 H 1 LIG1 0.0477 49 H -3.9996 0.0561 -0.4698 H 1 LIG1 0.0477 50 H -2.7646 -1.2786 -0.0956 H 1 LIG1 0.0477 51 H -1.1250 1.9376 1.7515 H 1 LIG1 0.0456 52 H 0.1994 0.6858 2.1074 H 1 LIG1 0.0456 53 H -3.8715 -0.5407 2.0237 H 1 LIG1 0.0456 54 H -3.4071 1.2207 1.6638 H 1 LIG1 0.0456 55 H -0.7015 0.8065 5.1830 H 1 LIG1 0.0405 56 H -0.1302 1.4231 3.5119 H 1 LIG1 0.0405 57 H 0.0683 -0.3606 3.9587 H 1 LIG1 0.0405 58 H -2.6407 -0.6769 5.3059 H 1 LIG1 0.0405 59 H -1.8636 -1.8239 4.0492 H 1 LIG1 0.0405 60 H -3.5427 -1.1127 3.7406 H 1 LIG1 0.0405 61 H -6.1328 2.1140 -5.2947 H 1 LIG1 0.0660 62 H -5.6949 0.8683 -3.9699 H 1 LIG1 0.0660 63 H -4.9529 0.7250 -5.6579 H 1 LIG1 0.0660 64 H -0.8975 -3.3434 -7.4475 H 1 LIG1 0.1668 65 H 1.3771 2.1871 -13.5781 H 1 LIG1 0.1453 66 H 0.3644 1.0805 -14.7029 H 1 LIG1 0.1453 67 H 0.0264 0.8104 -11.3027 H 1 LIG1 0.1536 68 H -2.6641 2.2867 -6.4320 H 1 LIG1 0.1551 @BOND 1 1 3 ar 2 1 5 ar 3 1 39 1 4 2 4 ar 5 2 11 ar 6 2 40 1 7 3 12 ar 8 3 41 1 9 4 13 ar 10 4 42 1 11 5 15 ar 12 5 43 1 13 6 8 ar 14 6 9 ar 15 6 44 1 16 7 11 ar 17 7 14 ar 18 7 45 1 19 8 29 ar 20 8 46 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 30 1 27 12 33 1 28 13 14 ar 29 13 34 1 30 14 37 1 31 15 38 1 32 16 27 ar 33 16 29 ar 34 17 28 ar 35 17 33 1 36 18 27 ar 37 18 28 ar 38 18 34 1 39 19 32 am 40 19 36 2 41 20 22 1 42 20 30 1 43 20 47 1 44 20 48 1 45 21 23 1 46 21 30 1 47 21 49 1 48 21 50 1 49 22 31 1 50 22 51 1 51 22 52 1 52 23 31 1 53 23 53 1 54 23 54 1 55 24 35 1 56 24 55 1 57 24 56 1 58 24 57 1 59 25 35 1 60 25 58 1 61 25 59 1 62 25 60 1 63 26 37 1 64 26 61 1 65 26 62 1 66 26 63 1 67 29 64 1 68 31 35 1 69 32 65 1 70 32 66 1 71 33 67 1 72 34 68 1 @MOLECULE 1_25 68 72 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -4.1829 -0.1757 -11.2825 C.ar 1 LIG1 -0.0573 2 C -0.9326 0.3694 -2.7780 C.ar 1 LIG1 -0.0387 3 C -3.0770 0.4472 -10.7040 C.ar 1 LIG1 -0.0396 4 C -0.9825 0.5665 -4.1579 C.ar 1 LIG1 -0.0351 5 C -4.0082 -1.0552 -12.3511 C.ar 1 LIG1 -0.0256 6 C 1.9579 2.2437 -9.6447 C.ar 1 LIG1 -0.0318 7 C -3.0773 1.4571 -2.5450 C.ar 1 LIG1 0.0029 8 C 2.7959 2.8522 -8.7344 C.ar 1 LIG1 0.0042 9 C 0.7618 1.9035 -8.9623 C.ar 1 LIG1 0.0588 10 C -1.6218 -0.6887 -12.2625 C.ar 1 LIG1 0.0927 11 C -1.9800 0.8147 -1.9715 C.ar 1 LIG1 0.0334 12 C -1.7965 0.1907 -11.1940 C.ar 1 LIG1 0.0474 13 C -2.0798 1.2089 -4.7314 C.ar 1 LIG1 0.0759 14 C -3.1272 1.6543 -3.9250 C.ar 1 LIG1 0.1429 15 C -2.7277 -1.3117 -12.8411 C.ar 1 LIG1 0.1373 16 C 0.9135 2.3216 -7.6459 C.ar 1 LIG1 0.1451 17 C -0.4465 1.2889 -9.2874 C.ar 1 LIG1 0.1373 18 C -1.1071 1.5869 -7.0925 C.ar 1 LIG1 0.2232 19 C -0.2954 -0.9749 -12.7948 C.cat 1 LIG1 0.2461 20 C -3.1770 0.4475 0.1682 C.3 1 LIG1 0.0263 21 C -0.8080 1.2052 0.1554 C.3 1 LIG1 0.0263 22 C -2.9046 -0.2416 1.5081 C.3 1 LIG1 0.0297 23 C -0.6165 0.4918 1.4965 C.3 1 LIG1 0.0297 24 C -2.9249 -0.6534 3.9855 C.3 1 LIG1 0.0021 25 C -0.9918 0.7284 4.3753 C.3 1 LIG1 0.0021 26 C -4.1393 3.7023 -4.5859 C.3 1 LIG1 0.0789 27 N 0.0146 2.1940 -6.6544 N.ar 1 LIG1 -0.1963 28 N -1.3924 1.1307 -8.3329 N.ar 1 LIG1 -0.1984 29 N 2.1514 2.8950 -7.5247 N.ar 1 LIG1 -0.3456 30 N -1.9303 0.6152 -0.5871 N.pl3 1 LIG1 -0.3273 31 N -1.8698 0.4776 2.2567 N.3 1 LIG1 -0.2378 32 N 0.1760 -0.1635 -13.8208 N.am 1 LIG1 -0.3252 33 N -0.6918 0.8322 -10.5952 N.pl3 1 LIG1 -0.2981 34 N -2.1168 1.4031 -6.1296 N.pl3 1 LIG1 -0.2806 35 N -1.6435 -0.1961 3.4512 N.3 1 LIG1 -0.2464 36 O 0.3839 -1.9195 -12.3606 O.2 1 LIG1 -0.2703 37 O -4.2084 2.2831 -4.4666 O.3 1 LIG1 -0.4932 38 F -2.5730 -2.1588 -13.8686 F 1 LIG1 -0.2046 39 H -5.1941 0.0269 -10.8956 H 1 LIG1 0.0619 40 H -0.0661 -0.1379 -2.3251 H 1 LIG1 0.0637 41 H -3.2149 1.1417 -9.8602 H 1 LIG1 0.0636 42 H -0.1554 0.2149 -4.7947 H 1 LIG1 0.0638 43 H -4.8815 -1.5471 -12.8079 H 1 LIG1 0.0646 44 H 2.1772 2.0560 -10.7077 H 1 LIG1 0.0640 45 H -3.9044 1.8087 -1.9082 H 1 LIG1 0.0673 46 H 3.8068 3.2369 -8.9426 H 1 LIG1 0.0807 47 H -3.6683 1.4613 0.3424 H 1 LIG1 0.0477 48 H -3.8839 -0.2084 -0.4398 H 1 LIG1 0.0477 49 H 0.1477 1.1394 -0.4627 H 1 LIG1 0.0477 50 H -1.0445 2.3017 0.3587 H 1 LIG1 0.0477 51 H -2.5824 -1.3212 1.3343 H 1 LIG1 0.0456 52 H -3.8658 -0.2341 2.1210 H 1 LIG1 0.0456 53 H 0.2014 1.0075 2.1005 H 1 LIG1 0.0456 54 H -0.3051 -0.5856 1.2920 H 1 LIG1 0.0456 55 H -2.7521 -1.2081 4.9664 H 1 LIG1 0.0405 56 H -3.4457 -1.3340 3.2337 H 1 LIG1 0.0405 57 H -3.5941 0.2492 4.1783 H 1 LIG1 0.0405 58 H -0.7941 0.2000 5.3659 H 1 LIG1 0.0405 59 H -1.6461 1.6470 4.5416 H 1 LIG1 0.0405 60 H -0.0001 1.0688 3.9277 H 1 LIG1 0.0405 61 H -5.1041 4.0925 -5.0512 H 1 LIG1 0.0660 62 H -3.2438 4.0015 -5.2248 H 1 LIG1 0.0660 63 H -4.0113 4.1597 -3.5496 H 1 LIG1 0.0660 64 H 2.5582 3.3168 -6.6146 H 1 LIG1 0.1668 65 H -0.4310 0.6551 -14.1858 H 1 LIG1 0.1453 66 H 1.1500 -0.3504 -14.2546 H 1 LIG1 0.1453 67 H 0.1301 1.0078 -11.2774 H 1 LIG1 0.1536 68 H -3.1179 1.4124 -6.5414 H 1 LIG1 0.1551 @BOND 1 1 3 ar 2 1 5 ar 3 1 39 1 4 2 4 ar 5 2 11 ar 6 2 40 1 7 3 12 ar 8 3 41 1 9 4 13 ar 10 4 42 1 11 5 15 ar 12 5 43 1 13 6 8 ar 14 6 9 ar 15 6 44 1 16 7 11 ar 17 7 14 ar 18 7 45 1 19 8 29 ar 20 8 46 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 30 1 27 12 33 1 28 13 14 ar 29 13 34 1 30 14 37 1 31 15 38 1 32 16 27 ar 33 16 29 ar 34 17 28 ar 35 17 33 1 36 18 27 ar 37 18 28 ar 38 18 34 1 39 19 32 am 40 19 36 2 41 20 22 1 42 20 30 1 43 20 47 1 44 20 48 1 45 21 23 1 46 21 30 1 47 21 49 1 48 21 50 1 49 22 31 1 50 22 51 1 51 22 52 1 52 23 31 1 53 23 53 1 54 23 54 1 55 24 35 1 56 24 55 1 57 24 56 1 58 24 57 1 59 25 35 1 60 25 58 1 61 25 59 1 62 25 60 1 63 26 37 1 64 26 61 1 65 26 62 1 66 26 63 1 67 29 64 1 68 31 35 1 69 32 65 1 70 32 66 1 71 33 67 1 72 34 68 1 @MOLECULE 1_26 68 72 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -3.7014 -1.2808 -10.9868 C.ar 1 LIG1 -0.0573 2 C -0.9326 0.3694 -2.7780 C.ar 1 LIG1 -0.0387 3 C -2.6036 -0.6381 -10.4147 C.ar 1 LIG1 -0.0396 4 C -0.9825 0.5665 -4.1579 C.ar 1 LIG1 -0.0351 5 C -3.9922 -1.0947 -12.3383 C.ar 1 LIG1 -0.0256 6 C 1.9579 2.2437 -9.6447 C.ar 1 LIG1 -0.0318 7 C -3.0773 1.4571 -2.5450 C.ar 1 LIG1 0.0029 8 C 2.7959 2.8522 -8.7344 C.ar 1 LIG1 0.0042 9 C 0.7618 1.9035 -8.9623 C.ar 1 LIG1 0.0588 10 C -2.0873 0.3769 -12.5455 C.ar 1 LIG1 0.0927 11 C -1.9800 0.8147 -1.9715 C.ar 1 LIG1 0.0334 12 C -1.7965 0.1907 -11.1940 C.ar 1 LIG1 0.0474 13 C -2.0798 1.2089 -4.7314 C.ar 1 LIG1 0.0759 14 C -3.1272 1.6543 -3.9250 C.ar 1 LIG1 0.1429 15 C -3.1851 -0.2658 -13.1176 C.ar 1 LIG1 0.1373 16 C 0.9135 2.3216 -7.6459 C.ar 1 LIG1 0.1451 17 C -0.4465 1.2889 -9.2874 C.ar 1 LIG1 0.1373 18 C -1.1071 1.5869 -7.0925 C.ar 1 LIG1 0.2232 19 C -1.2612 1.2375 -13.3832 C.cat 1 LIG1 0.2461 20 C -3.1770 0.4475 0.1682 C.3 1 LIG1 0.0263 21 C -0.8080 1.2052 0.1554 C.3 1 LIG1 0.0263 22 C -2.9046 -0.2416 1.5081 C.3 1 LIG1 0.0297 23 C -0.6165 0.4918 1.4965 C.3 1 LIG1 0.0297 24 C -2.9249 -0.6534 3.9855 C.3 1 LIG1 0.0021 25 C -0.9918 0.7284 4.3753 C.3 1 LIG1 0.0021 26 C -4.1393 3.7023 -4.5859 C.3 1 LIG1 0.0789 27 N 0.0146 2.1940 -6.6544 N.ar 1 LIG1 -0.1963 28 N -1.3924 1.1307 -8.3329 N.ar 1 LIG1 -0.1984 29 N 2.1514 2.8950 -7.5247 N.ar 1 LIG1 -0.3456 30 N -1.9303 0.6152 -0.5871 N.pl3 1 LIG1 -0.3273 31 N -1.8698 0.4776 2.2567 N.3 1 LIG1 -0.2378 32 N -0.1829 0.6548 -14.0395 N.am 1 LIG1 -0.3252 33 N -0.6918 0.8322 -10.5952 N.pl3 1 LIG1 -0.2981 34 N -2.1168 1.4031 -6.1296 N.pl3 1 LIG1 -0.2806 35 N -1.6435 -0.1961 3.4512 N.3 1 LIG1 -0.2464 36 O -1.5003 2.4510 -13.4944 O.2 1 LIG1 -0.2703 37 O -4.2084 2.2831 -4.4666 O.3 1 LIG1 -0.4932 38 F -3.4752 -0.0949 -14.4154 F 1 LIG1 -0.2046 39 H -4.3387 -1.9353 -10.3714 H 1 LIG1 0.0619 40 H -0.0661 -0.1379 -2.3251 H 1 LIG1 0.0637 41 H -2.3740 -0.7851 -9.3475 H 1 LIG1 0.0636 42 H -0.1554 0.2149 -4.7947 H 1 LIG1 0.0638 43 H -4.8591 -1.6023 -12.7901 H 1 LIG1 0.0646 44 H 2.1772 2.0560 -10.7077 H 1 LIG1 0.0640 45 H -3.9044 1.8087 -1.9082 H 1 LIG1 0.0673 46 H 3.8068 3.2369 -8.9426 H 1 LIG1 0.0807 47 H -3.6683 1.4613 0.3424 H 1 LIG1 0.0477 48 H -3.8839 -0.2084 -0.4398 H 1 LIG1 0.0477 49 H 0.1477 1.1394 -0.4627 H 1 LIG1 0.0477 50 H -1.0445 2.3017 0.3587 H 1 LIG1 0.0477 51 H -2.5824 -1.3212 1.3343 H 1 LIG1 0.0456 52 H -3.8658 -0.2341 2.1210 H 1 LIG1 0.0456 53 H 0.2014 1.0075 2.1005 H 1 LIG1 0.0456 54 H -0.3051 -0.5856 1.2920 H 1 LIG1 0.0456 55 H -2.7521 -1.2081 4.9664 H 1 LIG1 0.0405 56 H -3.4457 -1.3340 3.2337 H 1 LIG1 0.0405 57 H -3.5941 0.2492 4.1783 H 1 LIG1 0.0405 58 H -0.7941 0.2000 5.3659 H 1 LIG1 0.0405 59 H -1.6461 1.6470 4.5416 H 1 LIG1 0.0405 60 H -0.0001 1.0688 3.9277 H 1 LIG1 0.0405 61 H -5.1041 4.0925 -5.0512 H 1 LIG1 0.0660 62 H -3.2438 4.0015 -5.2248 H 1 LIG1 0.0660 63 H -4.0113 4.1597 -3.5496 H 1 LIG1 0.0660 64 H 2.5582 3.3168 -6.6146 H 1 LIG1 0.1668 65 H 0.0090 -0.4049 -13.9299 H 1 LIG1 0.1453 66 H 0.4648 1.2608 -14.6600 H 1 LIG1 0.1453 67 H 0.1301 1.0078 -11.2774 H 1 LIG1 0.1536 68 H -3.1179 1.4124 -6.5414 H 1 LIG1 0.1551 @BOND 1 1 3 ar 2 1 5 ar 3 1 39 1 4 2 4 ar 5 2 11 ar 6 2 40 1 7 3 12 ar 8 3 41 1 9 4 13 ar 10 4 42 1 11 5 15 ar 12 5 43 1 13 6 8 ar 14 6 9 ar 15 6 44 1 16 7 11 ar 17 7 14 ar 18 7 45 1 19 8 29 ar 20 8 46 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 30 1 27 12 33 1 28 13 14 ar 29 13 34 1 30 14 37 1 31 15 38 1 32 16 27 ar 33 16 29 ar 34 17 28 ar 35 17 33 1 36 18 27 ar 37 18 28 ar 38 18 34 1 39 19 32 am 40 19 36 2 41 20 22 1 42 20 30 1 43 20 47 1 44 20 48 1 45 21 23 1 46 21 30 1 47 21 49 1 48 21 50 1 49 22 31 1 50 22 51 1 51 22 52 1 52 23 31 1 53 23 53 1 54 23 54 1 55 24 35 1 56 24 55 1 57 24 56 1 58 24 57 1 59 25 35 1 60 25 58 1 61 25 59 1 62 25 60 1 63 26 37 1 64 26 61 1 65 26 62 1 66 26 63 1 67 29 64 1 68 31 35 1 69 32 65 1 70 32 66 1 71 33 67 1 72 34 68 1 @MOLECULE 1_27 68 72 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C 3.3151 -0.7703 -4.5046 C.ar 1 LIG1 -0.0573 2 C -0.9326 0.3694 -2.7780 C.ar 1 LIG1 -0.0387 3 C 2.6782 -0.1174 -5.5599 C.ar 1 LIG1 -0.0396 4 C -0.9825 0.5665 -4.1579 C.ar 1 LIG1 -0.0351 5 C 4.4277 -0.1901 -3.8952 C.ar 1 LIG1 -0.0256 6 C 1.5777 2.1333 -10.0644 C.ar 1 LIG1 -0.0318 7 C -3.0773 1.4571 -2.5450 C.ar 1 LIG1 0.0029 8 C 0.6619 2.2337 -11.0903 C.ar 1 LIG1 0.0042 9 C 0.8518 1.9298 -8.8630 C.ar 1 LIG1 0.0588 10 C 4.2666 1.6958 -5.3966 C.ar 1 LIG1 0.0927 11 C -1.9800 0.8147 -1.9715 C.ar 1 LIG1 0.0334 12 C 3.1540 1.1157 -6.0059 C.ar 1 LIG1 0.0474 13 C -2.0798 1.2089 -4.7314 C.ar 1 LIG1 0.0759 14 C -3.1272 1.6543 -3.9250 C.ar 1 LIG1 0.1429 15 C 4.9034 1.0429 -4.3412 C.ar 1 LIG1 0.1373 16 C -0.4956 1.9122 -9.2018 C.ar 1 LIG1 0.1451 17 C 1.1593 1.7555 -7.5144 C.ar 1 LIG1 0.1373 18 C -1.1071 1.5869 -7.0925 C.ar 1 LIG1 0.2232 19 C 4.7852 2.9831 -5.8424 C.cat 1 LIG1 0.2461 20 C -0.6320 0.5756 0.0952 C.3 1 LIG1 0.0263 21 C -3.0036 -0.1717 0.0358 C.3 1 LIG1 0.0263 22 C -0.8024 0.8561 1.5907 C.3 1 LIG1 0.0297 23 C -3.0930 0.1326 1.5337 C.3 1 LIG1 0.0297 24 C -0.6037 0.5528 4.0759 C.3 1 LIG1 0.0021 25 C -2.5186 -0.9024 4.1951 C.3 1 LIG1 0.0021 26 C -4.1393 3.7023 -4.5859 C.3 1 LIG1 0.0789 27 N -1.5324 1.7444 -8.3624 N.ar 1 LIG1 -0.1963 28 N 0.1595 1.5818 -6.6193 N.ar 1 LIG1 -0.1984 29 N -0.5934 2.0971 -10.5553 N.ar 1 LIG1 -0.3456 30 N -1.9303 0.6152 -0.5871 N.pl3 1 LIG1 -0.3273 31 N -1.7892 -0.0554 2.1769 N.3 1 LIG1 -0.2378 32 N 4.2759 4.1271 -5.2384 N.am 1 LIG1 -0.3252 33 N 2.4959 1.7585 -7.0757 N.pl3 1 LIG1 -0.2981 34 N -2.1168 1.4031 -6.1296 N.pl3 1 LIG1 -0.2806 35 N -1.9241 0.2517 3.5258 N.3 1 LIG1 -0.2464 36 O 5.6389 3.0582 -6.7412 O.2 1 LIG1 -0.2703 37 O -4.2084 2.2831 -4.4666 O.3 1 LIG1 -0.4932 38 F 5.9737 1.5900 -3.7474 F 1 LIG1 -0.2046 39 H 2.9395 -1.7441 -4.1524 H 1 LIG1 0.0619 40 H -0.0661 -0.1379 -2.3251 H 1 LIG1 0.0637 41 H 1.7996 -0.5755 -6.0411 H 1 LIG1 0.0636 42 H -0.1554 0.2149 -4.7947 H 1 LIG1 0.0638 43 H 4.9306 -0.7057 -3.0618 H 1 LIG1 0.0646 44 H 2.6730 2.1991 -10.1604 H 1 LIG1 0.0640 45 H -3.9044 1.8087 -1.9082 H 1 LIG1 0.0673 46 H 0.8975 2.3954 -12.1541 H 1 LIG1 0.0807 47 H -0.1400 -0.4412 -0.0586 H 1 LIG1 0.0477 48 H 0.0371 1.3834 -0.3513 H 1 LIG1 0.0477 49 H -3.9996 0.0561 -0.4698 H 1 LIG1 0.0477 50 H -2.7646 -1.2786 -0.0956 H 1 LIG1 0.0477 51 H -1.1250 1.9376 1.7515 H 1 LIG1 0.0456 52 H 0.1994 0.6858 2.1074 H 1 LIG1 0.0456 53 H -3.8715 -0.5407 2.0237 H 1 LIG1 0.0456 54 H -3.4071 1.2207 1.6638 H 1 LIG1 0.0456 55 H -0.7015 0.8065 5.1830 H 1 LIG1 0.0405 56 H -0.1302 1.4231 3.5119 H 1 LIG1 0.0405 57 H 0.0683 -0.3606 3.9587 H 1 LIG1 0.0405 58 H -2.6407 -0.6769 5.3059 H 1 LIG1 0.0405 59 H -1.8636 -1.8239 4.0492 H 1 LIG1 0.0405 60 H -3.5427 -1.1127 3.7406 H 1 LIG1 0.0405 61 H -5.1041 4.0925 -5.0512 H 1 LIG1 0.0660 62 H -3.2438 4.0015 -5.2248 H 1 LIG1 0.0660 63 H -4.0113 4.1597 -3.5496 H 1 LIG1 0.0660 64 H -1.5187 2.1303 -11.1162 H 1 LIG1 0.1668 65 H 3.5322 4.0410 -4.4566 H 1 LIG1 0.1453 66 H 4.6231 5.1039 -5.5500 H 1 LIG1 0.1453 67 H 3.1490 2.3765 -7.6784 H 1 LIG1 0.1536 68 H -3.1179 1.4124 -6.5414 H 1 LIG1 0.1551 @BOND 1 1 3 ar 2 1 5 ar 3 1 39 1 4 2 4 ar 5 2 11 ar 6 2 40 1 7 3 12 ar 8 3 41 1 9 4 13 ar 10 4 42 1 11 5 15 ar 12 5 43 1 13 6 8 ar 14 6 9 ar 15 6 44 1 16 7 11 ar 17 7 14 ar 18 7 45 1 19 8 29 ar 20 8 46 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 30 1 27 12 33 1 28 13 14 ar 29 13 34 1 30 14 37 1 31 15 38 1 32 16 27 ar 33 16 29 ar 34 17 28 ar 35 17 33 1 36 18 27 ar 37 18 28 ar 38 18 34 1 39 19 32 am 40 19 36 2 41 20 22 1 42 20 30 1 43 20 47 1 44 20 48 1 45 21 23 1 46 21 30 1 47 21 49 1 48 21 50 1 49 22 31 1 50 22 51 1 51 22 52 1 52 23 31 1 53 23 53 1 54 23 54 1 55 24 35 1 56 24 55 1 57 24 56 1 58 24 57 1 59 25 35 1 60 25 58 1 61 25 59 1 62 25 60 1 63 26 37 1 64 26 61 1 65 26 62 1 66 26 63 1 67 29 64 1 68 31 35 1 69 32 65 1 70 32 66 1 71 33 67 1 72 34 68 1 @MOLECULE 1_28 68 72 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C 2.6238 -2.0945 -4.6659 C.ar 1 LIG1 -0.0573 2 C -0.9326 0.3694 -2.7780 C.ar 1 LIG1 -0.0387 3 C 1.8369 -1.7371 -5.7607 C.ar 1 LIG1 -0.0396 4 C -0.9825 0.5665 -4.1579 C.ar 1 LIG1 -0.0351 5 C 2.7358 -3.4346 -4.2953 C.ar 1 LIG1 -0.0256 6 C -0.1632 -1.2210 -10.4842 C.ar 1 LIG1 -0.0318 7 C -3.0773 1.4571 -2.5450 C.ar 1 LIG1 0.0029 8 C -0.6710 -0.3364 -11.4119 C.ar 1 LIG1 0.0042 9 C -0.5418 -0.7555 -9.1990 C.ar 1 LIG1 0.0588 10 C 1.2739 -4.0599 -6.1143 C.ar 1 LIG1 0.0927 11 C -1.9800 0.8147 -1.9715 C.ar 1 LIG1 0.0334 12 C 1.1619 -2.7198 -6.4849 C.ar 1 LIG1 0.0474 13 C -2.0798 1.2089 -4.7314 C.ar 1 LIG1 0.0759 14 C -3.1272 1.6543 -3.9250 C.ar 1 LIG1 0.1429 15 C 2.0608 -4.4173 -5.0195 C.ar 1 LIG1 0.1373 16 C -1.2759 0.4088 -9.3899 C.ar 1 LIG1 0.1451 17 C -0.3590 -1.1697 -7.8805 C.ar 1 LIG1 0.1373 18 C -1.5815 0.6728 -7.2068 C.ar 1 LIG1 0.2232 19 C 0.5795 -5.1073 -6.8528 C.cat 1 LIG1 0.2461 20 C -0.6320 0.5756 0.0952 C.3 1 LIG1 0.0263 21 C -3.0036 -0.1717 0.0358 C.3 1 LIG1 0.0263 22 C -0.8024 0.8561 1.5907 C.3 1 LIG1 0.0297 23 C -3.0930 0.1326 1.5337 C.3 1 LIG1 0.0297 24 C -0.6037 0.5528 4.0759 C.3 1 LIG1 0.0021 25 C -2.5186 -0.9024 4.1951 C.3 1 LIG1 0.0021 26 C -5.3045 1.4613 -4.8618 C.3 1 LIG1 0.0789 27 N -1.8274 1.1761 -8.4335 N.ar 1 LIG1 -0.1963 28 N -0.8897 -0.4397 -6.8723 N.ar 1 LIG1 -0.1984 29 N -1.3453 0.6484 -10.7366 N.ar 1 LIG1 -0.3456 30 N -1.9303 0.6152 -0.5871 N.pl3 1 LIG1 -0.3273 31 N -1.7892 -0.0554 2.1769 N.3 1 LIG1 -0.2378 32 N -0.7032 -5.4466 -6.4372 N.am 1 LIG1 -0.3252 33 N 0.3703 -2.3366 -7.5881 N.pl3 1 LIG1 -0.2981 34 N -2.1168 1.4031 -6.1296 N.pl3 1 LIG1 -0.2806 35 N -1.9241 0.2517 3.5258 N.3 1 LIG1 -0.2464 36 O 1.1188 -5.6887 -7.8084 O.2 1 LIG1 -0.2703 37 O -4.2084 2.2831 -4.4666 O.3 1 LIG1 -0.4932 38 F 2.1764 -5.7018 -4.6531 F 1 LIG1 -0.2046 39 H 3.1568 -1.3185 -4.0940 H 1 LIG1 0.0619 40 H -0.0661 -0.1379 -2.3251 H 1 LIG1 0.0637 41 H 1.7485 -0.6789 -6.0534 H 1 LIG1 0.0636 42 H -0.1554 0.2149 -4.7947 H 1 LIG1 0.0638 43 H 3.3573 -3.7168 -3.4308 H 1 LIG1 0.0646 44 H 0.4285 -2.1243 -10.7015 H 1 LIG1 0.0640 45 H -3.9044 1.8087 -1.9082 H 1 LIG1 0.0673 46 H -0.5552 -0.4082 -12.5049 H 1 LIG1 0.0807 47 H -0.1400 -0.4412 -0.0586 H 1 LIG1 0.0477 48 H 0.0371 1.3834 -0.3513 H 1 LIG1 0.0477 49 H -3.9996 0.0561 -0.4698 H 1 LIG1 0.0477 50 H -2.7646 -1.2786 -0.0956 H 1 LIG1 0.0477 51 H -1.1250 1.9376 1.7515 H 1 LIG1 0.0456 52 H 0.1994 0.6858 2.1074 H 1 LIG1 0.0456 53 H -3.8715 -0.5407 2.0237 H 1 LIG1 0.0456 54 H -3.4071 1.2207 1.6638 H 1 LIG1 0.0456 55 H -0.7015 0.8065 5.1830 H 1 LIG1 0.0405 56 H -0.1302 1.4231 3.5119 H 1 LIG1 0.0405 57 H 0.0683 -0.3606 3.9587 H 1 LIG1 0.0405 58 H -2.6407 -0.6769 5.3059 H 1 LIG1 0.0405 59 H -1.8636 -1.8239 4.0492 H 1 LIG1 0.0405 60 H -3.5427 -1.1127 3.7406 H 1 LIG1 0.0405 61 H -6.1328 2.1140 -5.2947 H 1 LIG1 0.0660 62 H -5.6949 0.8683 -3.9699 H 1 LIG1 0.0660 63 H -4.9529 0.7250 -5.6579 H 1 LIG1 0.0660 64 H -1.8539 1.4858 -11.1969 H 1 LIG1 0.1668 65 H -1.1564 -4.9282 -5.6020 H 1 LIG1 0.1453 66 H -1.2487 -6.2292 -6.9489 H 1 LIG1 0.1453 67 H 0.3127 -3.0899 -8.3633 H 1 LIG1 0.1536 68 H -2.6641 2.2867 -6.4320 H 1 LIG1 0.1551 @BOND 1 1 3 ar 2 1 5 ar 3 1 39 1 4 2 4 ar 5 2 11 ar 6 2 40 1 7 3 12 ar 8 3 41 1 9 4 13 ar 10 4 42 1 11 5 15 ar 12 5 43 1 13 6 8 ar 14 6 9 ar 15 6 44 1 16 7 11 ar 17 7 14 ar 18 7 45 1 19 8 29 ar 20 8 46 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 30 1 27 12 33 1 28 13 14 ar 29 13 34 1 30 14 37 1 31 15 38 1 32 16 27 ar 33 16 29 ar 34 17 28 ar 35 17 33 1 36 18 27 ar 37 18 28 ar 38 18 34 1 39 19 32 am 40 19 36 2 41 20 22 1 42 20 30 1 43 20 47 1 44 20 48 1 45 21 23 1 46 21 30 1 47 21 49 1 48 21 50 1 49 22 31 1 50 22 51 1 51 22 52 1 52 23 31 1 53 23 53 1 54 23 54 1 55 24 35 1 56 24 55 1 57 24 56 1 58 24 57 1 59 25 35 1 60 25 58 1 61 25 59 1 62 25 60 1 63 26 37 1 64 26 61 1 65 26 62 1 66 26 63 1 67 29 64 1 68 31 35 1 69 32 65 1 70 32 66 1 71 33 67 1 72 34 68 1 @MOLECULE 1_29 68 72 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C 3.6299 -5.9072 -3.4936 C.ar 1 LIG1 -0.0573 2 C 2.4702 -2.0177 -2.3404 C.ar 1 LIG1 -0.0387 3 C 3.4661 -5.2835 -4.7304 C.ar 1 LIG1 -0.0396 4 C 2.5786 -1.8301 -3.7184 C.ar 1 LIG1 -0.0351 5 C 4.7734 -6.6648 -3.2405 C.ar 1 LIG1 -0.0256 6 C 4.0727 -3.6771 -9.9026 C.ar 1 LIG1 -0.0318 7 C 0.3310 -0.8951 -2.3558 C.ar 1 LIG1 0.0029 8 C 3.6866 -2.7917 -10.8864 C.ar 1 LIG1 0.0042 9 C 3.5600 -3.1962 -8.6706 C.ar 1 LIG1 0.0588 10 C 5.5894 -6.1750 -5.4611 C.ar 1 LIG1 0.0927 11 C 1.3464 -1.5502 -1.6591 C.ar 1 LIG1 0.0334 12 C 4.4459 -5.4174 -5.7142 C.ar 1 LIG1 0.0474 13 C 1.5631 -1.1750 -4.4150 C.ar 1 LIG1 0.0759 14 C 0.4393 -0.7074 -3.7337 C.ar 1 LIG1 0.1429 15 C 5.7532 -6.7988 -4.2243 C.ar 1 LIG1 0.1373 16 C 2.8711 -2.0221 -8.9493 C.ar 1 LIG1 0.1451 17 C 3.5871 -3.6034 -7.3376 C.ar 1 LIG1 0.1373 18 C 2.3270 -1.7372 -6.8158 C.ar 1 LIG1 0.2232 19 C 6.6289 -6.3321 -6.4708 C.cat 1 LIG1 0.2461 20 C 0.1218 -2.5019 0.2800 C.3 1 LIG1 0.0263 21 C 2.3730 -1.5736 0.6233 C.3 1 LIG1 0.0263 22 C 0.6428 -3.8687 0.7486 C.3 1 LIG1 0.0297 23 C 2.8686 -2.9524 1.0693 C.3 1 LIG1 0.0297 24 C 1.0903 -5.8650 2.2003 C.3 1 LIG1 0.0021 25 C 2.9995 -4.8514 3.2614 C.3 1 LIG1 0.0021 26 C -1.6221 -0.8735 -4.9079 C.3 1 LIG1 0.0789 27 N 2.2284 -1.2392 -8.0652 N.ar 1 LIG1 -0.1963 28 N 2.9587 -2.8578 -6.3995 N.ar 1 LIG1 -0.1984 29 N 2.9570 -1.7915 -10.2966 N.ar 1 LIG1 -0.3456 30 N 1.2382 -1.7388 -0.2873 N.pl3 1 LIG1 -0.3273 31 N 1.7659 -3.7072 1.6835 N.3 1 LIG1 -0.2378 32 N 7.6582 -5.3976 -6.4866 N.am 1 LIG1 -0.3252 33 N 4.2599 -4.7793 -6.9587 N.pl3 1 LIG1 -0.2981 34 N 1.6863 -0.9906 -5.8096 N.pl3 1 LIG1 -0.2806 35 N 2.2331 -4.9708 2.0238 N.3 1 LIG1 -0.2464 36 O 6.5893 -7.2568 -7.2988 O.2 1 LIG1 -0.2703 37 O -0.5640 -0.0659 -4.3968 O.3 1 LIG1 -0.4932 38 F 6.8476 -7.5298 -3.9688 F 1 LIG1 -0.2046 39 H 2.8562 -5.8015 -2.7167 H 1 LIG1 0.0619 40 H 3.2721 -2.5350 -1.7903 H 1 LIG1 0.0637 41 H 2.5631 -4.6852 -4.9302 H 1 LIG1 0.0636 42 H 3.4661 -2.1993 -4.2564 H 1 LIG1 0.0638 43 H 4.9027 -7.1573 -2.2637 H 1 LIG1 0.0646 44 H 4.6702 -4.5911 -10.0470 H 1 LIG1 0.0640 45 H -0.5565 -0.5260 -1.8178 H 1 LIG1 0.0673 46 H 3.9230 -2.8735 -11.9591 H 1 LIG1 0.0807 47 H -0.3442 -1.9345 1.1521 H 1 LIG1 0.0477 48 H -0.6823 -2.6509 -0.5142 H 1 LIG1 0.0477 49 H 3.2125 -0.9991 0.1087 H 1 LIG1 0.0477 50 H 2.0400 -0.9787 1.5370 H 1 LIG1 0.0477 51 H 0.9687 -4.4909 -0.1493 H 1 LIG1 0.0456 52 H -0.2019 -4.4083 1.2916 H 1 LIG1 0.0456 53 H 3.7287 -2.8407 1.8091 H 1 LIG1 0.0456 54 H 3.2440 -3.5232 0.1567 H 1 LIG1 0.0456 55 H 1.4613 -6.9060 2.4800 H 1 LIG1 0.0405 56 H 0.4729 -5.9101 1.2430 H 1 LIG1 0.0405 57 H 0.4278 -5.4657 3.0377 H 1 LIG1 0.0405 58 H 3.3956 -5.8766 3.5641 H 1 LIG1 0.0405 59 H 2.3462 -4.4202 4.0902 H 1 LIG1 0.0405 60 H 3.8783 -4.1454 3.0913 H 1 LIG1 0.0405 61 H -2.3859 -0.2112 -5.4348 H 1 LIG1 0.0660 62 H -2.1196 -1.4538 -4.0621 H 1 LIG1 0.0660 63 H -1.1954 -1.6211 -5.6553 H 1 LIG1 0.0660 64 H 2.5169 -0.9497 -10.8157 H 1 LIG1 0.1668 65 H 7.6752 -4.5987 -5.7564 H 1 LIG1 0.1453 66 H 8.4426 -5.4689 -7.2291 H 1 LIG1 0.1453 67 H 4.7277 -5.2973 -7.7861 H 1 LIG1 0.1536 68 H 1.1909 -0.1008 -6.1765 H 1 LIG1 0.1551 @BOND 1 1 3 ar 2 1 5 ar 3 1 39 1 4 2 4 ar 5 2 11 ar 6 2 40 1 7 3 12 ar 8 3 41 1 9 4 13 ar 10 4 42 1 11 5 15 ar 12 5 43 1 13 6 8 ar 14 6 9 ar 15 6 44 1 16 7 11 ar 17 7 14 ar 18 7 45 1 19 8 29 ar 20 8 46 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 30 1 27 12 33 1 28 13 14 ar 29 13 34 1 30 14 37 1 31 15 38 1 32 16 27 ar 33 16 29 ar 34 17 28 ar 35 17 33 1 36 18 27 ar 37 18 28 ar 38 18 34 1 39 19 32 am 40 19 36 2 41 20 22 1 42 20 30 1 43 20 47 1 44 20 48 1 45 21 23 1 46 21 30 1 47 21 49 1 48 21 50 1 49 22 31 1 50 22 51 1 51 22 52 1 52 23 31 1 53 23 53 1 54 23 54 1 55 24 35 1 56 24 55 1 57 24 56 1 58 24 57 1 59 25 35 1 60 25 58 1 61 25 59 1 62 25 60 1 63 26 37 1 64 26 61 1 65 26 62 1 66 26 63 1 67 29 64 1 68 31 35 1 69 32 65 1 70 32 66 1 71 33 67 1 72 34 68 1 @MOLECULE 1_30 68 72 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C 6.4222 -0.5622 -2.5393 C.ar 1 LIG1 -0.0573 2 C 2.4702 -2.0177 -2.3404 C.ar 1 LIG1 -0.0387 3 C 6.0051 -0.4216 -3.8628 C.ar 1 LIG1 -0.0396 4 C 2.5786 -1.8301 -3.7184 C.ar 1 LIG1 -0.0351 5 C 7.6568 -1.1459 -2.2554 C.ar 1 LIG1 -0.0256 6 C 5.8100 -0.3473 -9.3091 C.ar 1 LIG1 -0.0318 7 C 0.3310 -0.8951 -2.3558 C.ar 1 LIG1 0.0029 8 C 5.0168 -0.2403 -10.4317 C.ar 1 LIG1 0.0042 9 C 4.9508 -0.5305 -8.1955 C.ar 1 LIG1 0.0588 10 C 8.0573 -1.4484 -4.6186 C.ar 1 LIG1 0.0927 11 C 1.3464 -1.5502 -1.6591 C.ar 1 LIG1 0.0334 12 C 6.8226 -0.8647 -4.9025 C.ar 1 LIG1 0.0474 13 C 1.5631 -1.1750 -4.4150 C.ar 1 LIG1 0.0759 14 C 0.4393 -0.7074 -3.7337 C.ar 1 LIG1 0.1429 15 C 8.4744 -1.5891 -3.2950 C.ar 1 LIG1 0.1373 16 C 3.6497 -0.5297 -8.6832 C.ar 1 LIG1 0.1451 17 C 5.1023 -0.6995 -6.8200 C.ar 1 LIG1 0.1373 18 C 2.8004 -0.8297 -6.6541 C.ar 1 LIG1 0.2232 19 C 8.9315 -1.9206 -5.6852 C.cat 1 LIG1 0.2461 20 C 0.5029 -0.7822 0.5464 C.3 1 LIG1 0.0263 21 C 1.4634 -3.0376 0.3504 C.3 1 LIG1 0.0263 22 C -0.8308 -1.4158 0.9695 C.3 1 LIG1 0.0297 23 C 0.1163 -3.6418 0.7575 C.3 1 LIG1 0.0297 24 C -2.7355 -2.1975 2.4025 C.3 1 LIG1 0.0021 25 C -1.6497 -4.2692 2.9747 C.3 1 LIG1 0.0021 26 C -0.4588 1.3512 -4.5156 C.3 1 LIG1 0.0789 27 N 2.5227 -0.6751 -7.9646 N.ar 1 LIG1 -0.1963 28 N 4.0058 -0.8511 -6.0418 N.ar 1 LIG1 -0.1984 29 N 3.7073 -0.3533 -10.0402 N.ar 1 LIG1 -0.3456 30 N 1.2382 -1.7388 -0.2873 N.pl3 1 LIG1 -0.3273 31 N -0.6078 -2.7084 1.6336 N.3 1 LIG1 -0.2378 32 N 8.7821 -3.2375 -6.1052 N.am 1 LIG1 -0.3252 33 N 6.3811 -0.7141 -6.2341 N.pl3 1 LIG1 -0.2981 34 N 1.6863 -0.9906 -5.8096 N.pl3 1 LIG1 -0.2806 35 N -1.8463 -3.2602 1.9371 N.3 1 LIG1 -0.2464 36 O 9.7909 -1.1798 -6.1901 O.2 1 LIG1 -0.2703 37 O -0.5640 -0.0659 -4.3968 O.3 1 LIG1 -0.4932 38 F 9.6587 -2.1486 -3.0091 F 1 LIG1 -0.2046 39 H 5.7766 -0.2123 -1.7183 H 1 LIG1 0.0619 40 H 3.2721 -2.5350 -1.7903 H 1 LIG1 0.0637 41 H 5.0301 0.0393 -4.0870 H 1 LIG1 0.0636 42 H 3.4661 -2.1993 -4.2564 H 1 LIG1 0.0638 43 H 7.9862 -1.2569 -1.2102 H 1 LIG1 0.0646 44 H 6.9101 -0.2993 -9.2820 H 1 LIG1 0.0640 45 H -0.5565 -0.5260 -1.8178 H 1 LIG1 0.0673 46 H 5.3728 -0.0902 -11.4632 H 1 LIG1 0.0807 47 H 1.1177 -0.5012 1.4644 H 1 LIG1 0.0477 48 H 0.3025 0.1691 -0.0491 H 1 LIG1 0.0477 49 H 2.0117 -3.7382 -0.3624 H 1 LIG1 0.0477 50 H 2.1088 -2.8949 1.2792 H 1 LIG1 0.0477 51 H -1.5028 -1.5554 0.0592 H 1 LIG1 0.0456 52 H -1.3426 -0.7154 1.7092 H 1 LIG1 0.0456 53 H 0.2765 -4.6369 1.2900 H 1 LIG1 0.0456 54 H -0.5049 -3.8257 -0.1805 H 1 LIG1 0.0456 55 H -3.7560 -2.6385 2.6549 H 1 LIG1 0.0405 56 H -2.8405 -1.3921 1.6025 H 1 LIG1 0.0405 57 H -2.2917 -1.7204 3.3379 H 1 LIG1 0.0405 58 H -2.6529 -4.7392 3.2434 H 1 LIG1 0.0405 59 H -1.1745 -3.7986 3.8979 H 1 LIG1 0.0405 60 H -0.9496 -5.0788 2.5823 H 1 LIG1 0.0405 61 H -1.3589 1.7529 -5.0884 H 1 LIG1 0.0660 62 H 0.5074 1.6317 -5.0516 H 1 LIG1 0.0660 63 H -0.4404 1.8142 -3.4740 H 1 LIG1 0.0660 64 H 2.8514 -0.3098 -10.7015 H 1 LIG1 0.1668 65 H 8.0271 -3.8676 -5.6527 H 1 LIG1 0.1453 66 H 9.4208 -3.6328 -6.8847 H 1 LIG1 0.1453 67 H 7.1861 -0.5840 -6.9461 H 1 LIG1 0.1536 68 H 0.7380 -0.9687 -6.3312 H 1 LIG1 0.1551 @BOND 1 1 3 ar 2 1 5 ar 3 1 39 1 4 2 4 ar 5 2 11 ar 6 2 40 1 7 3 12 ar 8 3 41 1 9 4 13 ar 10 4 42 1 11 5 15 ar 12 5 43 1 13 6 8 ar 14 6 9 ar 15 6 44 1 16 7 11 ar 17 7 14 ar 18 7 45 1 19 8 29 ar 20 8 46 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 30 1 27 12 33 1 28 13 14 ar 29 13 34 1 30 14 37 1 31 15 38 1 32 16 27 ar 33 16 29 ar 34 17 28 ar 35 17 33 1 36 18 27 ar 37 18 28 ar 38 18 34 1 39 19 32 am 40 19 36 2 41 20 22 1 42 20 30 1 43 20 47 1 44 20 48 1 45 21 23 1 46 21 30 1 47 21 49 1 48 21 50 1 49 22 31 1 50 22 51 1 51 22 52 1 52 23 31 1 53 23 53 1 54 23 54 1 55 24 35 1 56 24 55 1 57 24 56 1 58 24 57 1 59 25 35 1 60 25 58 1 61 25 59 1 62 25 60 1 63 26 37 1 64 26 61 1 65 26 62 1 66 26 63 1 67 29 64 1 68 31 35 1 69 32 65 1 70 32 66 1 71 33 67 1 72 34 68 1 @MOLECULE 1_31 68 72 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C 3.1053 3.5448 -3.8954 C.ar 1 LIG1 -0.0573 2 C -0.9326 0.3694 -2.7780 C.ar 1 LIG1 -0.0387 3 C 2.5207 3.1530 -5.0997 C.ar 1 LIG1 -0.0396 4 C -0.9825 0.5665 -4.1579 C.ar 1 LIG1 -0.0351 5 C 4.2736 2.9243 -3.4528 C.ar 1 LIG1 -0.0256 6 C 1.5777 2.1333 -10.0644 C.ar 1 LIG1 -0.0318 7 C -3.0773 1.4571 -2.5450 C.ar 1 LIG1 0.0029 8 C 0.6619 2.2337 -11.0903 C.ar 1 LIG1 0.0042 9 C 0.8518 1.9298 -8.8630 C.ar 1 LIG1 0.0588 10 C 4.2725 1.5200 -5.4188 C.ar 1 LIG1 0.0927 11 C -1.9800 0.8147 -1.9715 C.ar 1 LIG1 0.0334 12 C 3.1042 2.1405 -5.8613 C.ar 1 LIG1 0.0474 13 C -2.0798 1.2089 -4.7314 C.ar 1 LIG1 0.0759 14 C -3.1272 1.6543 -3.9250 C.ar 1 LIG1 0.1429 15 C 4.8571 1.9119 -4.2145 C.ar 1 LIG1 0.1373 16 C -0.4956 1.9122 -9.2018 C.ar 1 LIG1 0.1451 17 C 1.1593 1.7555 -7.5144 C.ar 1 LIG1 0.1373 18 C -1.1071 1.5869 -7.0925 C.ar 1 LIG1 0.2232 19 C 4.9034 0.4592 -6.1942 C.cat 1 LIG1 0.2461 20 C -0.6320 0.5756 0.0952 C.3 1 LIG1 0.0263 21 C -3.0036 -0.1717 0.0358 C.3 1 LIG1 0.0263 22 C -0.8024 0.8561 1.5907 C.3 1 LIG1 0.0297 23 C -3.0930 0.1326 1.5337 C.3 1 LIG1 0.0297 24 C -0.6037 0.5528 4.0759 C.3 1 LIG1 0.0021 25 C -2.5186 -0.9024 4.1951 C.3 1 LIG1 0.0021 26 C -5.3045 1.4613 -4.8618 C.3 1 LIG1 0.0789 27 N -1.5324 1.7444 -8.3624 N.ar 1 LIG1 -0.1963 28 N 0.1595 1.5818 -6.6193 N.ar 1 LIG1 -0.1984 29 N -0.5934 2.0971 -10.5553 N.ar 1 LIG1 -0.3456 30 N -1.9303 0.6152 -0.5871 N.pl3 1 LIG1 -0.3273 31 N -1.7892 -0.0554 2.1769 N.3 1 LIG1 -0.2378 32 N 5.8555 0.8296 -7.1372 N.am 1 LIG1 -0.3252 33 N 2.4959 1.7585 -7.0757 N.pl3 1 LIG1 -0.2981 34 N -2.1168 1.4031 -6.1296 N.pl3 1 LIG1 -0.2806 35 N -1.9241 0.2517 3.5258 N.3 1 LIG1 -0.2464 36 O 4.5909 -0.7317 -6.0318 O.2 1 LIG1 -0.2703 37 O -4.2084 2.2831 -4.4666 O.3 1 LIG1 -0.4932 38 F 5.9799 1.3231 -3.7782 F 1 LIG1 -0.2046 39 H 2.6444 4.3442 -3.2939 H 1 LIG1 0.0619 40 H -0.0661 -0.1379 -2.3251 H 1 LIG1 0.0637 41 H 1.5983 3.6431 -5.4493 H 1 LIG1 0.0636 42 H -0.1554 0.2149 -4.7947 H 1 LIG1 0.0638 43 H 4.7353 3.2338 -2.5018 H 1 LIG1 0.0646 44 H 2.6730 2.1991 -10.1604 H 1 LIG1 0.0640 45 H -3.9044 1.8087 -1.9082 H 1 LIG1 0.0673 46 H 0.8975 2.3954 -12.1541 H 1 LIG1 0.0807 47 H -0.1400 -0.4412 -0.0586 H 1 LIG1 0.0477 48 H 0.0371 1.3834 -0.3513 H 1 LIG1 0.0477 49 H -3.9996 0.0561 -0.4698 H 1 LIG1 0.0477 50 H -2.7646 -1.2786 -0.0956 H 1 LIG1 0.0477 51 H -1.1250 1.9376 1.7515 H 1 LIG1 0.0456 52 H 0.1994 0.6858 2.1074 H 1 LIG1 0.0456 53 H -3.8715 -0.5407 2.0237 H 1 LIG1 0.0456 54 H -3.4071 1.2207 1.6638 H 1 LIG1 0.0456 55 H -0.7015 0.8065 5.1830 H 1 LIG1 0.0405 56 H -0.1302 1.4231 3.5119 H 1 LIG1 0.0405 57 H 0.0683 -0.3606 3.9587 H 1 LIG1 0.0405 58 H -2.6407 -0.6769 5.3059 H 1 LIG1 0.0405 59 H -1.8636 -1.8239 4.0492 H 1 LIG1 0.0405 60 H -3.5427 -1.1127 3.7406 H 1 LIG1 0.0405 61 H -6.1328 2.1140 -5.2947 H 1 LIG1 0.0660 62 H -5.6949 0.8683 -3.9699 H 1 LIG1 0.0660 63 H -4.9529 0.7250 -5.6579 H 1 LIG1 0.0660 64 H -1.5187 2.1303 -11.1162 H 1 LIG1 0.1668 65 H 6.1144 1.8730 -7.2639 H 1 LIG1 0.1453 66 H 6.3379 0.0746 -7.7447 H 1 LIG1 0.1453 67 H 3.1967 1.3958 -7.8168 H 1 LIG1 0.1536 68 H -3.1179 1.4124 -6.5414 H 1 LIG1 0.1551 @BOND 1 1 3 ar 2 1 5 ar 3 1 39 1 4 2 4 ar 5 2 11 ar 6 2 40 1 7 3 12 ar 8 3 41 1 9 4 13 ar 10 4 42 1 11 5 15 ar 12 5 43 1 13 6 8 ar 14 6 9 ar 15 6 44 1 16 7 11 ar 17 7 14 ar 18 7 45 1 19 8 29 ar 20 8 46 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 30 1 27 12 33 1 28 13 14 ar 29 13 34 1 30 14 37 1 31 15 38 1 32 16 27 ar 33 16 29 ar 34 17 28 ar 35 17 33 1 36 18 27 ar 37 18 28 ar 38 18 34 1 39 19 32 am 40 19 36 2 41 20 22 1 42 20 30 1 43 20 47 1 44 20 48 1 45 21 23 1 46 21 30 1 47 21 49 1 48 21 50 1 49 22 31 1 50 22 51 1 51 22 52 1 52 23 31 1 53 23 53 1 54 23 54 1 55 24 35 1 56 24 55 1 57 24 56 1 58 24 57 1 59 25 35 1 60 25 58 1 61 25 59 1 62 25 60 1 63 26 37 1 64 26 61 1 65 26 62 1 66 26 63 1 67 29 64 1 68 31 35 1 69 32 65 1 70 32 66 1 71 33 67 1 72 34 68 1 @MOLECULE 1_32 68 72 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C 6.4222 -0.5622 -2.5393 C.ar 1 LIG1 -0.0573 2 C 2.4702 -2.0177 -2.3404 C.ar 1 LIG1 -0.0387 3 C 6.0051 -0.4216 -3.8628 C.ar 1 LIG1 -0.0396 4 C 2.5786 -1.8301 -3.7184 C.ar 1 LIG1 -0.0351 5 C 7.6568 -1.1459 -2.2554 C.ar 1 LIG1 -0.0256 6 C 5.8100 -0.3473 -9.3091 C.ar 1 LIG1 -0.0318 7 C 0.3310 -0.8951 -2.3558 C.ar 1 LIG1 0.0029 8 C 5.0168 -0.2403 -10.4317 C.ar 1 LIG1 0.0042 9 C 4.9508 -0.5305 -8.1955 C.ar 1 LIG1 0.0588 10 C 8.0573 -1.4484 -4.6186 C.ar 1 LIG1 0.0927 11 C 1.3464 -1.5502 -1.6591 C.ar 1 LIG1 0.0334 12 C 6.8226 -0.8647 -4.9025 C.ar 1 LIG1 0.0474 13 C 1.5631 -1.1750 -4.4150 C.ar 1 LIG1 0.0759 14 C 0.4393 -0.7074 -3.7337 C.ar 1 LIG1 0.1429 15 C 8.4744 -1.5891 -3.2950 C.ar 1 LIG1 0.1373 16 C 3.6497 -0.5297 -8.6832 C.ar 1 LIG1 0.1451 17 C 5.1023 -0.6995 -6.8200 C.ar 1 LIG1 0.1373 18 C 2.8004 -0.8297 -6.6541 C.ar 1 LIG1 0.2232 19 C 8.9315 -1.9206 -5.6852 C.cat 1 LIG1 0.2461 20 C 0.1218 -2.5019 0.2800 C.3 1 LIG1 0.0263 21 C 2.3730 -1.5736 0.6233 C.3 1 LIG1 0.0263 22 C 0.6428 -3.8687 0.7486 C.3 1 LIG1 0.0297 23 C 2.8686 -2.9524 1.0693 C.3 1 LIG1 0.0297 24 C 1.0903 -5.8650 2.2003 C.3 1 LIG1 0.0021 25 C 2.9995 -4.8514 3.2614 C.3 1 LIG1 0.0021 26 C -0.4588 1.3512 -4.5156 C.3 1 LIG1 0.0789 27 N 2.5227 -0.6751 -7.9646 N.ar 1 LIG1 -0.1963 28 N 4.0058 -0.8511 -6.0418 N.ar 1 LIG1 -0.1984 29 N 3.7073 -0.3533 -10.0402 N.ar 1 LIG1 -0.3456 30 N 1.2382 -1.7388 -0.2873 N.pl3 1 LIG1 -0.3273 31 N 1.7659 -3.7072 1.6835 N.3 1 LIG1 -0.2378 32 N 9.8537 -1.0210 -6.2080 N.am 1 LIG1 -0.3252 33 N 6.3811 -0.7141 -6.2341 N.pl3 1 LIG1 -0.2981 34 N 1.6863 -0.9906 -5.8096 N.pl3 1 LIG1 -0.2806 35 N 2.2331 -4.9708 2.0238 N.3 1 LIG1 -0.2464 36 O 8.8458 -3.0791 -6.1241 O.2 1 LIG1 -0.2703 37 O -0.5640 -0.0659 -4.3968 O.3 1 LIG1 -0.4932 38 F 9.6587 -2.1486 -3.0091 F 1 LIG1 -0.2046 39 H 5.7766 -0.2123 -1.7183 H 1 LIG1 0.0619 40 H 3.2721 -2.5350 -1.7903 H 1 LIG1 0.0637 41 H 5.0301 0.0393 -4.0870 H 1 LIG1 0.0636 42 H 3.4661 -2.1993 -4.2564 H 1 LIG1 0.0638 43 H 7.9862 -1.2569 -1.2102 H 1 LIG1 0.0646 44 H 6.9101 -0.2993 -9.2820 H 1 LIG1 0.0640 45 H -0.5565 -0.5260 -1.8178 H 1 LIG1 0.0673 46 H 5.3728 -0.0902 -11.4632 H 1 LIG1 0.0807 47 H -0.3442 -1.9345 1.1521 H 1 LIG1 0.0477 48 H -0.6823 -2.6509 -0.5142 H 1 LIG1 0.0477 49 H 3.2125 -0.9991 0.1087 H 1 LIG1 0.0477 50 H 2.0400 -0.9787 1.5370 H 1 LIG1 0.0477 51 H 0.9687 -4.4909 -0.1493 H 1 LIG1 0.0456 52 H -0.2019 -4.4083 1.2916 H 1 LIG1 0.0456 53 H 3.7287 -2.8407 1.8091 H 1 LIG1 0.0456 54 H 3.2440 -3.5232 0.1567 H 1 LIG1 0.0456 55 H 1.4613 -6.9060 2.4800 H 1 LIG1 0.0405 56 H 0.4729 -5.9101 1.2430 H 1 LIG1 0.0405 57 H 0.4278 -5.4657 3.0377 H 1 LIG1 0.0405 58 H 3.3956 -5.8766 3.5641 H 1 LIG1 0.0405 59 H 2.3462 -4.4202 4.0902 H 1 LIG1 0.0405 60 H 3.8783 -4.1454 3.0913 H 1 LIG1 0.0405 61 H -1.3589 1.7529 -5.0884 H 1 LIG1 0.0660 62 H 0.5074 1.6317 -5.0516 H 1 LIG1 0.0660 63 H -0.4404 1.8142 -3.4740 H 1 LIG1 0.0660 64 H 2.8514 -0.3098 -10.7015 H 1 LIG1 0.1668 65 H 9.9132 -0.0153 -5.8119 H 1 LIG1 0.1453 66 H 10.5122 -1.3263 -7.0111 H 1 LIG1 0.1453 67 H 7.1861 -0.5840 -6.9461 H 1 LIG1 0.1536 68 H 0.7380 -0.9687 -6.3312 H 1 LIG1 0.1551 @BOND 1 1 3 ar 2 1 5 ar 3 1 39 1 4 2 4 ar 5 2 11 ar 6 2 40 1 7 3 12 ar 8 3 41 1 9 4 13 ar 10 4 42 1 11 5 15 ar 12 5 43 1 13 6 8 ar 14 6 9 ar 15 6 44 1 16 7 11 ar 17 7 14 ar 18 7 45 1 19 8 29 ar 20 8 46 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 30 1 27 12 33 1 28 13 14 ar 29 13 34 1 30 14 37 1 31 15 38 1 32 16 27 ar 33 16 29 ar 34 17 28 ar 35 17 33 1 36 18 27 ar 37 18 28 ar 38 18 34 1 39 19 32 am 40 19 36 2 41 20 22 1 42 20 30 1 43 20 47 1 44 20 48 1 45 21 23 1 46 21 30 1 47 21 49 1 48 21 50 1 49 22 31 1 50 22 51 1 51 22 52 1 52 23 31 1 53 23 53 1 54 23 54 1 55 24 35 1 56 24 55 1 57 24 56 1 58 24 57 1 59 25 35 1 60 25 58 1 61 25 59 1 62 25 60 1 63 26 37 1 64 26 61 1 65 26 62 1 66 26 63 1 67 29 64 1 68 31 35 1 69 32 65 1 70 32 66 1 71 33 67 1 72 34 68 1 @MOLECULE 1_33 68 72 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C 3.6299 -5.9072 -3.4936 C.ar 1 LIG1 -0.0573 2 C 2.4702 -2.0177 -2.3404 C.ar 1 LIG1 -0.0387 3 C 3.4661 -5.2835 -4.7304 C.ar 1 LIG1 -0.0396 4 C 2.5786 -1.8301 -3.7184 C.ar 1 LIG1 -0.0351 5 C 4.7734 -6.6648 -3.2405 C.ar 1 LIG1 -0.0256 6 C 4.0727 -3.6771 -9.9026 C.ar 1 LIG1 -0.0318 7 C 0.3310 -0.8951 -2.3558 C.ar 1 LIG1 0.0029 8 C 3.6866 -2.7917 -10.8864 C.ar 1 LIG1 0.0042 9 C 3.5600 -3.1962 -8.6706 C.ar 1 LIG1 0.0588 10 C 5.5894 -6.1750 -5.4611 C.ar 1 LIG1 0.0927 11 C 1.3464 -1.5502 -1.6591 C.ar 1 LIG1 0.0334 12 C 4.4459 -5.4174 -5.7142 C.ar 1 LIG1 0.0474 13 C 1.5631 -1.1750 -4.4150 C.ar 1 LIG1 0.0759 14 C 0.4393 -0.7074 -3.7337 C.ar 1 LIG1 0.1429 15 C 5.7532 -6.7988 -4.2243 C.ar 1 LIG1 0.1373 16 C 2.8711 -2.0221 -8.9493 C.ar 1 LIG1 0.1451 17 C 3.5871 -3.6034 -7.3376 C.ar 1 LIG1 0.1373 18 C 2.3270 -1.7372 -6.8158 C.ar 1 LIG1 0.2232 19 C 6.6289 -6.3321 -6.4708 C.cat 1 LIG1 0.2461 20 C 1.8565 -2.8991 0.3622 C.3 1 LIG1 0.0263 21 C 0.8901 -0.6540 0.6327 C.3 1 LIG1 0.0263 22 C 3.0955 -2.4305 1.1397 C.3 1 LIG1 0.0297 23 C 2.1455 -0.2097 1.3892 C.3 1 LIG1 0.0297 24 C 4.7401 -2.1021 3.0052 C.3 1 LIG1 0.0021 25 C 3.5356 -0.2371 3.9378 C.3 1 LIG1 0.0021 26 C -1.6739 0.3775 -3.6192 C.3 1 LIG1 0.0789 27 N 2.2284 -1.2392 -8.0652 N.ar 1 LIG1 -0.1963 28 N 2.9587 -2.8578 -6.3995 N.ar 1 LIG1 -0.1984 29 N 2.9570 -1.7915 -10.2966 N.ar 1 LIG1 -0.3456 30 N 1.2382 -1.7388 -0.2873 N.pl3 1 LIG1 -0.3273 31 N 2.7457 -1.3589 2.0835 N.3 1 LIG1 -0.2378 32 N 7.6582 -5.3976 -6.4866 N.am 1 LIG1 -0.3252 33 N 4.2599 -4.7793 -6.9587 N.pl3 1 LIG1 -0.2981 34 N 1.6863 -0.9906 -5.8096 N.pl3 1 LIG1 -0.2806 35 N 3.9108 -0.9350 2.7107 N.3 1 LIG1 -0.2464 36 O 6.5893 -7.2568 -7.2988 O.2 1 LIG1 -0.2703 37 O -0.5640 -0.0659 -4.3968 O.3 1 LIG1 -0.4932 38 F 6.8476 -7.5298 -3.9688 F 1 LIG1 -0.2046 39 H 2.8562 -5.8015 -2.7167 H 1 LIG1 0.0619 40 H 3.2721 -2.5350 -1.7903 H 1 LIG1 0.0637 41 H 2.5631 -4.6852 -4.9302 H 1 LIG1 0.0636 42 H 3.4661 -2.1993 -4.2564 H 1 LIG1 0.0638 43 H 4.9027 -7.1573 -2.2637 H 1 LIG1 0.0646 44 H 4.6702 -4.5911 -10.0470 H 1 LIG1 0.0640 45 H -0.5565 -0.5260 -1.8178 H 1 LIG1 0.0673 46 H 3.9230 -2.8735 -11.9591 H 1 LIG1 0.0807 47 H 1.1139 -3.4029 1.0653 H 1 LIG1 0.0477 48 H 2.1662 -3.6599 -0.4283 H 1 LIG1 0.0477 49 H 0.4433 0.2235 0.0583 H 1 LIG1 0.0477 50 H 0.1125 -1.0268 1.3784 H 1 LIG1 0.0477 51 H 3.8964 -2.0662 0.4149 H 1 LIG1 0.0456 52 H 3.5021 -3.3142 1.7341 H 1 LIG1 0.0456 53 H 1.8842 0.6094 2.1378 H 1 LIG1 0.0456 54 H 2.8996 0.2058 0.6420 H 1 LIG1 0.0456 55 H 5.7000 -1.7666 3.5205 H 1 LIG1 0.0405 56 H 4.9840 -2.6655 2.0446 H 1 LIG1 0.0405 57 H 4.1679 -2.8031 3.6986 H 1 LIG1 0.0405 58 H 4.4754 0.1223 4.4737 H 1 LIG1 0.0405 59 H 2.9340 -0.9278 4.6165 H 1 LIG1 0.0405 60 H 2.8874 0.6628 3.6739 H 1 LIG1 0.0405 61 H -2.4317 0.8932 -4.2970 H 1 LIG1 0.0660 62 H -1.3236 1.0923 -2.8031 H 1 LIG1 0.0660 63 H -2.1669 -0.5224 -3.1225 H 1 LIG1 0.0660 64 H 2.5169 -0.9497 -10.8157 H 1 LIG1 0.1668 65 H 7.6752 -4.5987 -5.7564 H 1 LIG1 0.1453 66 H 8.4426 -5.4689 -7.2291 H 1 LIG1 0.1453 67 H 4.7277 -5.2973 -7.7861 H 1 LIG1 0.1536 68 H 1.1909 -0.1008 -6.1765 H 1 LIG1 0.1551 @BOND 1 1 3 ar 2 1 5 ar 3 1 39 1 4 2 4 ar 5 2 11 ar 6 2 40 1 7 3 12 ar 8 3 41 1 9 4 13 ar 10 4 42 1 11 5 15 ar 12 5 43 1 13 6 8 ar 14 6 9 ar 15 6 44 1 16 7 11 ar 17 7 14 ar 18 7 45 1 19 8 29 ar 20 8 46 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 30 1 27 12 33 1 28 13 14 ar 29 13 34 1 30 14 37 1 31 15 38 1 32 16 27 ar 33 16 29 ar 34 17 28 ar 35 17 33 1 36 18 27 ar 37 18 28 ar 38 18 34 1 39 19 32 am 40 19 36 2 41 20 22 1 42 20 30 1 43 20 47 1 44 20 48 1 45 21 23 1 46 21 30 1 47 21 49 1 48 21 50 1 49 22 31 1 50 22 51 1 51 22 52 1 52 23 31 1 53 23 53 1 54 23 54 1 55 24 35 1 56 24 55 1 57 24 56 1 58 24 57 1 59 25 35 1 60 25 58 1 61 25 59 1 62 25 60 1 63 26 37 1 64 26 61 1 65 26 62 1 66 26 63 1 67 29 64 1 68 31 35 1 69 32 65 1 70 32 66 1 71 33 67 1 72 34 68 1 @MOLECULE 1_34 68 72 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C 6.4222 -0.5622 -2.5393 C.ar 1 LIG1 -0.0573 2 C 2.4702 -2.0177 -2.3404 C.ar 1 LIG1 -0.0387 3 C 6.0051 -0.4216 -3.8628 C.ar 1 LIG1 -0.0396 4 C 2.5786 -1.8301 -3.7184 C.ar 1 LIG1 -0.0351 5 C 7.6568 -1.1459 -2.2554 C.ar 1 LIG1 -0.0256 6 C 5.8100 -0.3473 -9.3091 C.ar 1 LIG1 -0.0318 7 C 0.3310 -0.8951 -2.3558 C.ar 1 LIG1 0.0029 8 C 5.0168 -0.2403 -10.4317 C.ar 1 LIG1 0.0042 9 C 4.9508 -0.5305 -8.1955 C.ar 1 LIG1 0.0588 10 C 8.0573 -1.4484 -4.6186 C.ar 1 LIG1 0.0927 11 C 1.3464 -1.5502 -1.6591 C.ar 1 LIG1 0.0334 12 C 6.8226 -0.8647 -4.9025 C.ar 1 LIG1 0.0474 13 C 1.5631 -1.1750 -4.4150 C.ar 1 LIG1 0.0759 14 C 0.4393 -0.7074 -3.7337 C.ar 1 LIG1 0.1429 15 C 8.4744 -1.5891 -3.2950 C.ar 1 LIG1 0.1373 16 C 3.6497 -0.5297 -8.6832 C.ar 1 LIG1 0.1451 17 C 5.1023 -0.6995 -6.8200 C.ar 1 LIG1 0.1373 18 C 2.8004 -0.8297 -6.6541 C.ar 1 LIG1 0.2232 19 C 8.9315 -1.9206 -5.6852 C.cat 1 LIG1 0.2461 20 C 2.2376 -1.1794 0.6286 C.3 1 LIG1 0.0263 21 C -0.0195 -2.1179 0.3598 C.3 1 LIG1 0.0263 22 C 1.6219 0.0224 1.3606 C.3 1 LIG1 0.0297 23 C -0.6069 -0.8990 1.0774 C.3 1 LIG1 0.0297 24 C 0.9143 1.5654 3.2075 C.3 1 LIG1 0.0021 25 C -1.1136 0.3451 3.6511 C.3 1 LIG1 0.0021 26 C -0.4588 1.3512 -4.5156 C.3 1 LIG1 0.0789 27 N 2.5227 -0.6751 -7.9646 N.ar 1 LIG1 -0.1963 28 N 4.0058 -0.8511 -6.0418 N.ar 1 LIG1 -0.1984 29 N 3.7073 -0.3533 -10.0402 N.ar 1 LIG1 -0.3456 30 N 1.2382 -1.7388 -0.2873 N.pl3 1 LIG1 -0.3273 31 N 0.3720 -0.3600 2.0336 N.3 1 LIG1 -0.2378 32 N 9.8537 -1.0210 -6.2080 N.am 1 LIG1 -0.3252 33 N 6.3811 -0.7141 -6.2341 N.pl3 1 LIG1 -0.2981 34 N 1.6863 -0.9906 -5.8096 N.pl3 1 LIG1 -0.2806 35 N -0.1686 0.7756 2.6241 N.3 1 LIG1 -0.2464 36 O 8.8458 -3.0791 -6.1241 O.2 1 LIG1 -0.2703 37 O -0.5640 -0.0659 -4.3968 O.3 1 LIG1 -0.4932 38 F 9.6587 -2.1486 -3.0091 F 1 LIG1 -0.2046 39 H 5.7766 -0.2123 -1.7183 H 1 LIG1 0.0619 40 H 3.2721 -2.5350 -1.7903 H 1 LIG1 0.0637 41 H 5.0301 0.0393 -4.0870 H 1 LIG1 0.0636 42 H 3.4661 -2.1993 -4.2564 H 1 LIG1 0.0638 43 H 7.9862 -1.2569 -1.2102 H 1 LIG1 0.0646 44 H 6.9101 -0.2993 -9.2820 H 1 LIG1 0.0640 45 H -0.5565 -0.5260 -1.8178 H 1 LIG1 0.0673 46 H 5.3728 -0.0902 -11.4632 H 1 LIG1 0.0807 47 H 2.5758 -1.9695 1.3775 H 1 LIG1 0.0477 48 H 3.1509 -0.8398 0.0369 H 1 LIG1 0.0477 49 H -0.7575 -2.5155 -0.4128 H 1 LIG1 0.0477 50 H 0.1815 -2.9428 1.1206 H 1 LIG1 0.0477 51 H 1.4249 0.8694 0.6234 H 1 LIG1 0.0456 52 H 2.3614 0.3785 2.1517 H 1 LIG1 0.0456 53 H -1.5680 -1.1868 1.6187 H 1 LIG1 0.0456 54 H -0.8494 -0.0966 0.3048 H 1 LIG1 0.0456 55 H 0.4827 2.5009 3.6956 H 1 LIG1 0.0405 56 H 1.6705 1.8524 2.4042 H 1 LIG1 0.0405 57 H 1.4483 0.9423 3.9988 H 1 LIG1 0.0405 58 H -1.5731 1.2598 4.1529 H 1 LIG1 0.0405 59 H -0.5867 -0.3062 4.4242 H 1 LIG1 0.0405 60 H -1.9407 -0.2707 3.1649 H 1 LIG1 0.0405 61 H -1.3589 1.7529 -5.0884 H 1 LIG1 0.0660 62 H 0.5074 1.6317 -5.0516 H 1 LIG1 0.0660 63 H -0.4404 1.8142 -3.4740 H 1 LIG1 0.0660 64 H 2.8514 -0.3098 -10.7015 H 1 LIG1 0.1668 65 H 9.9132 -0.0153 -5.8119 H 1 LIG1 0.1453 66 H 10.5122 -1.3263 -7.0111 H 1 LIG1 0.1453 67 H 7.1861 -0.5840 -6.9461 H 1 LIG1 0.1536 68 H 0.7380 -0.9687 -6.3312 H 1 LIG1 0.1551 @BOND 1 1 3 ar 2 1 5 ar 3 1 39 1 4 2 4 ar 5 2 11 ar 6 2 40 1 7 3 12 ar 8 3 41 1 9 4 13 ar 10 4 42 1 11 5 15 ar 12 5 43 1 13 6 8 ar 14 6 9 ar 15 6 44 1 16 7 11 ar 17 7 14 ar 18 7 45 1 19 8 29 ar 20 8 46 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 30 1 27 12 33 1 28 13 14 ar 29 13 34 1 30 14 37 1 31 15 38 1 32 16 27 ar 33 16 29 ar 34 17 28 ar 35 17 33 1 36 18 27 ar 37 18 28 ar 38 18 34 1 39 19 32 am 40 19 36 2 41 20 22 1 42 20 30 1 43 20 47 1 44 20 48 1 45 21 23 1 46 21 30 1 47 21 49 1 48 21 50 1 49 22 31 1 50 22 51 1 51 22 52 1 52 23 31 1 53 23 53 1 54 23 54 1 55 24 35 1 56 24 55 1 57 24 56 1 58 24 57 1 59 25 35 1 60 25 58 1 61 25 59 1 62 25 60 1 63 26 37 1 64 26 61 1 65 26 62 1 66 26 63 1 67 29 64 1 68 31 35 1 69 32 65 1 70 32 66 1 71 33 67 1 72 34 68 1 @MOLECULE 1_35 68 72 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -5.9404 -2.1994 -3.7402 C.ar 1 LIG1 -0.0573 2 C -0.9326 0.3694 -2.7780 C.ar 1 LIG1 -0.0387 3 C -5.5313 -1.7278 -4.9876 C.ar 1 LIG1 -0.0396 4 C -0.9825 0.5665 -4.1579 C.ar 1 LIG1 -0.0351 5 C -7.2962 -2.3997 -3.4807 C.ar 1 LIG1 -0.0256 6 C -5.4162 -0.1092 -10.1906 C.ar 1 LIG1 -0.0318 7 C -3.0773 1.4571 -2.5450 C.ar 1 LIG1 0.0029 8 C -4.6956 0.5142 -11.1872 C.ar 1 LIG1 0.0042 9 C -4.7471 0.1346 -8.9640 C.ar 1 LIG1 0.0588 10 C -7.8339 -1.6566 -5.7158 C.ar 1 LIG1 0.0927 11 C -1.9800 0.8147 -1.9715 C.ar 1 LIG1 0.0334 12 C -6.4780 -1.4563 -5.9753 C.ar 1 LIG1 0.0474 13 C -2.0798 1.2089 -4.7314 C.ar 1 LIG1 0.0759 14 C -3.1272 1.6543 -3.9250 C.ar 1 LIG1 0.1429 15 C -8.2429 -2.1282 -4.4685 C.ar 1 LIG1 0.1373 16 C -3.6302 0.9071 -9.2583 C.ar 1 LIG1 0.1451 17 C -4.9400 -0.1999 -7.6244 C.ar 1 LIG1 0.1373 18 C -3.0131 0.9758 -7.1268 C.ar 1 LIG1 0.2232 19 C -8.8446 -1.3809 -6.7293 C.cat 1 LIG1 0.2461 20 C -0.6320 0.5756 0.0952 C.3 1 LIG1 0.0263 21 C -3.0036 -0.1717 0.0358 C.3 1 LIG1 0.0263 22 C -0.8024 0.8561 1.5907 C.3 1 LIG1 0.0297 23 C -3.0930 0.1326 1.5337 C.3 1 LIG1 0.0297 24 C -0.6037 0.5528 4.0759 C.3 1 LIG1 0.0021 25 C -2.5186 -0.9024 4.1951 C.3 1 LIG1 0.0021 26 C -4.1393 3.7023 -4.5859 C.3 1 LIG1 0.0789 27 N -2.7172 1.3645 -8.3838 N.ar 1 LIG1 -0.1963 28 N -4.0554 0.2305 -6.6954 N.ar 1 LIG1 -0.1984 29 N -3.6140 1.1286 -10.6098 N.ar 1 LIG1 -0.3456 30 N -1.9303 0.6152 -0.5871 N.pl3 1 LIG1 -0.3273 31 N -1.7892 -0.0554 2.1769 N.3 1 LIG1 -0.2378 32 N -9.3844 -0.1003 -6.7693 N.am 1 LIG1 -0.3252 33 N -6.0429 -0.9788 -7.2296 N.pl3 1 LIG1 -0.2981 34 N -2.1168 1.4031 -6.1296 N.pl3 1 LIG1 -0.2806 35 N -1.9241 0.2517 3.5258 N.3 1 LIG1 -0.2464 36 O -9.2236 -2.2616 -7.5185 O.2 1 LIG1 -0.2703 37 O -4.2084 2.2831 -4.4666 O.3 1 LIG1 -0.4932 38 F -9.5431 -2.3246 -4.2066 F 1 LIG1 -0.2046 39 H -5.1928 -2.4136 -2.9601 H 1 LIG1 0.0619 40 H -0.0661 -0.1379 -2.3251 H 1 LIG1 0.0637 41 H -4.4606 -1.5698 -5.1926 H 1 LIG1 0.0636 42 H -0.1554 0.2149 -4.7947 H 1 LIG1 0.0638 43 H -7.6193 -2.7723 -2.4957 H 1 LIG1 0.0646 44 H -6.3424 -0.6905 -10.3229 H 1 LIG1 0.0640 45 H -3.9044 1.8087 -1.9082 H 1 LIG1 0.0673 46 H -4.9451 0.5181 -12.2601 H 1 LIG1 0.0807 47 H -0.1400 -0.4412 -0.0586 H 1 LIG1 0.0477 48 H 0.0371 1.3834 -0.3513 H 1 LIG1 0.0477 49 H -3.9996 0.0561 -0.4698 H 1 LIG1 0.0477 50 H -2.7646 -1.2786 -0.0956 H 1 LIG1 0.0477 51 H -1.1250 1.9376 1.7515 H 1 LIG1 0.0456 52 H 0.1994 0.6858 2.1074 H 1 LIG1 0.0456 53 H -3.8715 -0.5407 2.0237 H 1 LIG1 0.0456 54 H -3.4071 1.2207 1.6638 H 1 LIG1 0.0456 55 H -0.7015 0.8065 5.1830 H 1 LIG1 0.0405 56 H -0.1302 1.4231 3.5119 H 1 LIG1 0.0405 57 H 0.0683 -0.3606 3.9587 H 1 LIG1 0.0405 58 H -2.6407 -0.6769 5.3059 H 1 LIG1 0.0405 59 H -1.8636 -1.8239 4.0492 H 1 LIG1 0.0405 60 H -3.5427 -1.1127 3.7406 H 1 LIG1 0.0405 61 H -5.1041 4.0925 -5.0512 H 1 LIG1 0.0660 62 H -3.2438 4.0015 -5.2248 H 1 LIG1 0.0660 63 H -4.0113 4.1597 -3.5496 H 1 LIG1 0.0660 64 H -2.8633 1.7004 -11.1403 H 1 LIG1 0.1668 65 H -9.0409 0.6539 -6.0728 H 1 LIG1 0.1453 66 H -10.1482 0.1426 -7.4969 H 1 LIG1 0.1453 67 H -6.6851 -1.2695 -8.0511 H 1 LIG1 0.1536 68 H -1.2948 1.9969 -6.5085 H 1 LIG1 0.1551 @BOND 1 1 3 ar 2 1 5 ar 3 1 39 1 4 2 4 ar 5 2 11 ar 6 2 40 1 7 3 12 ar 8 3 41 1 9 4 13 ar 10 4 42 1 11 5 15 ar 12 5 43 1 13 6 8 ar 14 6 9 ar 15 6 44 1 16 7 11 ar 17 7 14 ar 18 7 45 1 19 8 29 ar 20 8 46 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 30 1 27 12 33 1 28 13 14 ar 29 13 34 1 30 14 37 1 31 15 38 1 32 16 27 ar 33 16 29 ar 34 17 28 ar 35 17 33 1 36 18 27 ar 37 18 28 ar 38 18 34 1 39 19 32 am 40 19 36 2 41 20 22 1 42 20 30 1 43 20 47 1 44 20 48 1 45 21 23 1 46 21 30 1 47 21 49 1 48 21 50 1 49 22 31 1 50 22 51 1 51 22 52 1 52 23 31 1 53 23 53 1 54 23 54 1 55 24 35 1 56 24 55 1 57 24 56 1 58 24 57 1 59 25 35 1 60 25 58 1 61 25 59 1 62 25 60 1 63 26 37 1 64 26 61 1 65 26 62 1 66 26 63 1 67 29 64 1 68 31 35 1 69 32 65 1 70 32 66 1 71 33 67 1 72 34 68 1 @MOLECULE 1_36 68 72 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -1.6640 6.4808 -3.4229 C.ar 1 LIG1 -0.0573 2 C -0.9326 0.3694 -2.7780 C.ar 1 LIG1 -0.0387 3 C -2.0327 5.9394 -4.6543 C.ar 1 LIG1 -0.0396 4 C -0.9825 0.5665 -4.1579 C.ar 1 LIG1 -0.0351 5 C -2.3873 7.5449 -2.8841 C.ar 1 LIG1 -0.0256 6 C -4.4144 5.0379 -9.4725 C.ar 1 LIG1 -0.0318 7 C -3.0773 1.4571 -2.5450 C.ar 1 LIG1 0.0029 8 C -4.6050 4.1573 -10.5162 C.ar 1 LIG1 0.0042 9 C -3.8005 4.3193 -8.4149 C.ar 1 LIG1 0.0588 10 C -3.8482 7.5261 -4.8083 C.ar 1 LIG1 0.0927 11 C -1.9800 0.8147 -1.9715 C.ar 1 LIG1 0.0334 12 C -3.1248 6.4620 -5.3470 C.ar 1 LIG1 0.0474 13 C -2.0798 1.2089 -4.7314 C.ar 1 LIG1 0.0759 14 C -3.1272 1.6543 -3.9250 C.ar 1 LIG1 0.1429 15 C -3.4794 8.0675 -3.5768 C.ar 1 LIG1 0.1373 16 C -3.6356 3.0119 -8.8555 C.ar 1 LIG1 0.1451 17 C -3.3556 4.6047 -7.1248 C.ar 1 LIG1 0.1373 18 C -2.7020 2.3954 -6.9379 C.ar 1 LIG1 0.2232 19 C -4.9933 8.0920 -5.5105 C.cat 1 LIG1 0.2461 20 C -3.1770 0.4475 0.1682 C.3 1 LIG1 0.0263 21 C -0.8080 1.2052 0.1554 C.3 1 LIG1 0.0263 22 C -2.9046 -0.2416 1.5081 C.3 1 LIG1 0.0297 23 C -0.6165 0.4918 1.4965 C.3 1 LIG1 0.0297 24 C -2.9249 -0.6534 3.9855 C.3 1 LIG1 0.0021 25 C -0.9918 0.7284 4.3753 C.3 1 LIG1 0.0021 26 C -5.2308 2.7039 -3.5662 C.3 1 LIG1 0.0789 27 N -3.0913 1.9946 -8.1653 N.ar 1 LIG1 -0.1963 28 N -2.7983 3.6228 -6.3790 N.ar 1 LIG1 -0.1984 29 N -4.1278 2.9307 -10.1310 N.ar 1 LIG1 -0.3456 30 N -1.9303 0.6152 -0.5871 N.pl3 1 LIG1 -0.3273 31 N -1.8698 0.4776 2.2567 N.3 1 LIG1 -0.2378 32 N -6.2445 7.5455 -5.2479 N.am 1 LIG1 -0.3252 33 N -3.4801 5.9005 -6.5916 N.pl3 1 LIG1 -0.2981 34 N -2.1168 1.4031 -6.1296 N.pl3 1 LIG1 -0.2806 35 N -1.6435 -0.1961 3.4512 N.3 1 LIG1 -0.2464 36 O -4.8562 9.0175 -6.3271 O.2 1 LIG1 -0.2703 37 O -4.2084 2.2831 -4.4666 O.3 1 LIG1 -0.4932 38 F -4.1664 9.0904 -3.0485 F 1 LIG1 -0.2046 39 H -0.8016 6.0681 -2.8759 H 1 LIG1 0.0619 40 H -0.0661 -0.1379 -2.3251 H 1 LIG1 0.0637 41 H -1.4615 5.0992 -5.0798 H 1 LIG1 0.0636 42 H -0.1554 0.2149 -4.7947 H 1 LIG1 0.0638 43 H -2.0961 7.9725 -1.9116 H 1 LIG1 0.0646 44 H -4.6888 6.1046 -9.4620 H 1 LIG1 0.0640 45 H -3.9044 1.8087 -1.9082 H 1 LIG1 0.0673 46 H -5.0611 4.3972 -11.4897 H 1 LIG1 0.0807 47 H -3.6683 1.4613 0.3424 H 1 LIG1 0.0477 48 H -3.8839 -0.2084 -0.4398 H 1 LIG1 0.0477 49 H 0.1477 1.1394 -0.4627 H 1 LIG1 0.0477 50 H -1.0445 2.3017 0.3587 H 1 LIG1 0.0477 51 H -2.5824 -1.3212 1.3343 H 1 LIG1 0.0456 52 H -3.8658 -0.2341 2.1210 H 1 LIG1 0.0456 53 H 0.2014 1.0075 2.1005 H 1 LIG1 0.0456 54 H -0.3051 -0.5856 1.2920 H 1 LIG1 0.0456 55 H -2.7521 -1.2081 4.9664 H 1 LIG1 0.0405 56 H -3.4457 -1.3340 3.2337 H 1 LIG1 0.0405 57 H -3.5941 0.2492 4.1783 H 1 LIG1 0.0405 58 H -0.7941 0.2000 5.3659 H 1 LIG1 0.0405 59 H -1.6461 1.6470 4.5416 H 1 LIG1 0.0405 60 H -0.0001 1.0688 3.9277 H 1 LIG1 0.0405 61 H -6.0678 3.2110 -4.1509 H 1 LIG1 0.0660 62 H -4.8024 3.4197 -2.7892 H 1 LIG1 0.0660 63 H -5.6509 1.7932 -3.0241 H 1 LIG1 0.0660 64 H -4.1385 2.0364 -10.7409 H 1 LIG1 0.1668 65 H -6.3436 6.7391 -4.5326 H 1 LIG1 0.1453 66 H -7.1195 7.9264 -5.7588 H 1 LIG1 0.1453 67 H -3.9397 6.6069 -7.2710 H 1 LIG1 0.1536 68 H -1.5924 0.6392 -6.6892 H 1 LIG1 0.1551 @BOND 1 1 3 ar 2 1 5 ar 3 1 39 1 4 2 4 ar 5 2 11 ar 6 2 40 1 7 3 12 ar 8 3 41 1 9 4 13 ar 10 4 42 1 11 5 15 ar 12 5 43 1 13 6 8 ar 14 6 9 ar 15 6 44 1 16 7 11 ar 17 7 14 ar 18 7 45 1 19 8 29 ar 20 8 46 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 30 1 27 12 33 1 28 13 14 ar 29 13 34 1 30 14 37 1 31 15 38 1 32 16 27 ar 33 16 29 ar 34 17 28 ar 35 17 33 1 36 18 27 ar 37 18 28 ar 38 18 34 1 39 19 32 am 40 19 36 2 41 20 22 1 42 20 30 1 43 20 47 1 44 20 48 1 45 21 23 1 46 21 30 1 47 21 49 1 48 21 50 1 49 22 31 1 50 22 51 1 51 22 52 1 52 23 31 1 53 23 53 1 54 23 54 1 55 24 35 1 56 24 55 1 57 24 56 1 58 24 57 1 59 25 35 1 60 25 58 1 61 25 59 1 62 25 60 1 63 26 37 1 64 26 61 1 65 26 62 1 66 26 63 1 67 29 64 1 68 31 35 1 69 32 65 1 70 32 66 1 71 33 67 1 72 34 68 1 @MOLECULE 1_37 68 72 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -4.1829 -0.1757 -11.2825 C.ar 1 LIG1 -0.0573 2 C -0.9326 0.3694 -2.7780 C.ar 1 LIG1 -0.0387 3 C -3.0770 0.4472 -10.7040 C.ar 1 LIG1 -0.0396 4 C -0.9825 0.5665 -4.1579 C.ar 1 LIG1 -0.0351 5 C -4.0082 -1.0552 -12.3511 C.ar 1 LIG1 -0.0256 6 C 1.9579 2.2437 -9.6447 C.ar 1 LIG1 -0.0318 7 C -3.0773 1.4571 -2.5450 C.ar 1 LIG1 0.0029 8 C 2.7959 2.8522 -8.7344 C.ar 1 LIG1 0.0042 9 C 0.7618 1.9035 -8.9623 C.ar 1 LIG1 0.0588 10 C -1.6218 -0.6887 -12.2625 C.ar 1 LIG1 0.0927 11 C -1.9800 0.8147 -1.9715 C.ar 1 LIG1 0.0334 12 C -1.7965 0.1907 -11.1940 C.ar 1 LIG1 0.0474 13 C -2.0798 1.2089 -4.7314 C.ar 1 LIG1 0.0759 14 C -3.1272 1.6543 -3.9250 C.ar 1 LIG1 0.1429 15 C -2.7277 -1.3117 -12.8411 C.ar 1 LIG1 0.1373 16 C 0.9135 2.3216 -7.6459 C.ar 1 LIG1 0.1451 17 C -0.4465 1.2889 -9.2874 C.ar 1 LIG1 0.1373 18 C -1.1071 1.5869 -7.0925 C.ar 1 LIG1 0.2232 19 C -0.2954 -0.9749 -12.7948 C.cat 1 LIG1 0.2461 20 C -1.9626 1.7716 0.3153 C.3 1 LIG1 0.0263 21 C -1.2163 -0.5670 -0.0854 C.3 1 LIG1 0.0263 22 C -2.4023 1.3455 1.7187 C.3 1 LIG1 0.0297 23 C -1.6797 -0.9133 1.3322 C.3 1 LIG1 0.0297 24 C -2.3673 1.0961 4.2176 C.3 1 LIG1 0.0021 25 C -0.9358 -0.8389 4.1474 C.3 1 LIG1 0.0021 26 C -4.1393 3.7023 -4.5859 C.3 1 LIG1 0.0789 27 N 0.0146 2.1940 -6.6544 N.ar 1 LIG1 -0.1963 28 N -1.3924 1.1307 -8.3329 N.ar 1 LIG1 -0.1984 29 N 2.1514 2.8950 -7.5247 N.ar 1 LIG1 -0.3456 30 N -1.9303 0.6152 -0.5871 N.pl3 1 LIG1 -0.3273 31 N -1.5602 0.2524 2.2131 N.3 1 LIG1 -0.2378 32 N 0.4059 -2.0392 -12.2394 N.am 1 LIG1 -0.3252 33 N -0.6918 0.8322 -10.5952 N.pl3 1 LIG1 -0.2981 34 N -2.1168 1.4031 -6.1296 N.pl3 1 LIG1 -0.2806 35 N -2.0106 -0.1123 3.4764 N.3 1 LIG1 -0.2464 36 O 0.1992 -0.2836 -13.7001 O.2 1 LIG1 -0.2703 37 O -4.2084 2.2831 -4.4666 O.3 1 LIG1 -0.4932 38 F -2.5730 -2.1588 -13.8686 F 1 LIG1 -0.2046 39 H -5.1941 0.0269 -10.8956 H 1 LIG1 0.0619 40 H -0.0661 -0.1379 -2.3251 H 1 LIG1 0.0637 41 H -3.2149 1.1417 -9.8602 H 1 LIG1 0.0636 42 H -0.1554 0.2149 -4.7947 H 1 LIG1 0.0638 43 H -4.8815 -1.5471 -12.8079 H 1 LIG1 0.0646 44 H 2.1772 2.0560 -10.7077 H 1 LIG1 0.0640 45 H -3.9044 1.8087 -1.9082 H 1 LIG1 0.0673 46 H 3.8068 3.2369 -8.9426 H 1 LIG1 0.0807 47 H -0.9345 2.2623 0.3595 H 1 LIG1 0.0477 48 H -2.7170 2.5253 -0.0879 H 1 LIG1 0.0477 49 H -1.3898 -1.4533 -0.7811 H 1 LIG1 0.0477 50 H -0.1014 -0.3311 -0.0548 H 1 LIG1 0.0477 51 H -3.4952 1.0216 1.7046 H 1 LIG1 0.0456 52 H -2.2873 2.2367 2.4202 H 1 LIG1 0.0456 53 H -1.0638 -1.7796 1.7443 H 1 LIG1 0.0456 54 H -2.7759 -1.2233 1.2890 H 1 LIG1 0.0456 55 H -2.7386 0.8095 5.2566 H 1 LIG1 0.0405 56 H -3.1713 1.6794 3.6581 H 1 LIG1 0.0405 57 H -1.4457 1.7594 4.3188 H 1 LIG1 0.0405 58 H -1.2795 -1.1507 5.1887 H 1 LIG1 0.0405 59 H -0.0031 -0.1872 4.2183 H 1 LIG1 0.0405 60 H -0.6791 -1.7707 3.5429 H 1 LIG1 0.0405 61 H -5.1041 4.0925 -5.0512 H 1 LIG1 0.0660 62 H -3.2438 4.0015 -5.2248 H 1 LIG1 0.0660 63 H -4.0113 4.1597 -3.5496 H 1 LIG1 0.0660 64 H 2.5582 3.3168 -6.6146 H 1 LIG1 0.1668 65 H -0.0423 -2.6302 -11.4509 H 1 LIG1 0.1453 66 H 1.4002 -2.2769 -12.5954 H 1 LIG1 0.1453 67 H 0.1301 1.0078 -11.2774 H 1 LIG1 0.1536 68 H -3.1179 1.4124 -6.5414 H 1 LIG1 0.1551 @BOND 1 1 3 ar 2 1 5 ar 3 1 39 1 4 2 4 ar 5 2 11 ar 6 2 40 1 7 3 12 ar 8 3 41 1 9 4 13 ar 10 4 42 1 11 5 15 ar 12 5 43 1 13 6 8 ar 14 6 9 ar 15 6 44 1 16 7 11 ar 17 7 14 ar 18 7 45 1 19 8 29 ar 20 8 46 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 30 1 27 12 33 1 28 13 14 ar 29 13 34 1 30 14 37 1 31 15 38 1 32 16 27 ar 33 16 29 ar 34 17 28 ar 35 17 33 1 36 18 27 ar 37 18 28 ar 38 18 34 1 39 19 32 am 40 19 36 2 41 20 22 1 42 20 30 1 43 20 47 1 44 20 48 1 45 21 23 1 46 21 30 1 47 21 49 1 48 21 50 1 49 22 31 1 50 22 51 1 51 22 52 1 52 23 31 1 53 23 53 1 54 23 54 1 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LIG1 0.1451 17 C -0.4465 1.2889 -9.2874 C.ar 1 LIG1 0.1373 18 C -1.1071 1.5869 -7.0925 C.ar 1 LIG1 0.2232 19 C -1.2612 1.2375 -13.3832 C.cat 1 LIG1 0.2461 20 C -1.9626 1.7716 0.3153 C.3 1 LIG1 0.0263 21 C -1.2163 -0.5670 -0.0854 C.3 1 LIG1 0.0263 22 C -2.4023 1.3455 1.7187 C.3 1 LIG1 0.0297 23 C -1.6797 -0.9133 1.3322 C.3 1 LIG1 0.0297 24 C -2.3673 1.0961 4.2176 C.3 1 LIG1 0.0021 25 C -0.9358 -0.8389 4.1474 C.3 1 LIG1 0.0021 26 C -4.1393 3.7023 -4.5859 C.3 1 LIG1 0.0789 27 N 0.0146 2.1940 -6.6544 N.ar 1 LIG1 -0.1963 28 N -1.3924 1.1307 -8.3329 N.ar 1 LIG1 -0.1984 29 N 2.1514 2.8950 -7.5247 N.ar 1 LIG1 -0.3456 30 N -1.9303 0.6152 -0.5871 N.pl3 1 LIG1 -0.3273 31 N -1.5602 0.2524 2.2131 N.3 1 LIG1 -0.2378 32 N -1.6093 2.5809 -13.4673 N.am 1 LIG1 -0.3252 33 N -0.6918 0.8322 -10.5952 N.pl3 1 LIG1 -0.2981 34 N -2.1168 1.4031 -6.1296 N.pl3 1 LIG1 -0.2806 35 N -2.0106 -0.1123 3.4764 N.3 1 LIG1 -0.2464 36 O -0.2912 0.7855 -14.0132 O.2 1 LIG1 -0.2703 37 O -4.2084 2.2831 -4.4666 O.3 1 LIG1 -0.4932 38 F -3.4752 -0.0949 -14.4154 F 1 LIG1 -0.2046 39 H -4.3387 -1.9353 -10.3714 H 1 LIG1 0.0619 40 H -0.0661 -0.1379 -2.3251 H 1 LIG1 0.0637 41 H -2.3740 -0.7851 -9.3475 H 1 LIG1 0.0636 42 H -0.1554 0.2149 -4.7947 H 1 LIG1 0.0638 43 H -4.8591 -1.6023 -12.7901 H 1 LIG1 0.0646 44 H 2.1772 2.0560 -10.7077 H 1 LIG1 0.0640 45 H -3.9044 1.8087 -1.9082 H 1 LIG1 0.0673 46 H 3.8068 3.2369 -8.9426 H 1 LIG1 0.0807 47 H -0.9345 2.2623 0.3595 H 1 LIG1 0.0477 48 H -2.7170 2.5253 -0.0879 H 1 LIG1 0.0477 49 H -1.3898 -1.4533 -0.7811 H 1 LIG1 0.0477 50 H -0.1014 -0.3311 -0.0548 H 1 LIG1 0.0477 51 H -3.4952 1.0216 1.7046 H 1 LIG1 0.0456 52 H -2.2873 2.2367 2.4202 H 1 LIG1 0.0456 53 H -1.0638 -1.7796 1.7443 H 1 LIG1 0.0456 54 H -2.7759 -1.2233 1.2890 H 1 LIG1 0.0456 55 H -2.7386 0.8095 5.2566 H 1 LIG1 0.0405 56 H -3.1713 1.6794 3.6581 H 1 LIG1 0.0405 57 H -1.4457 1.7594 4.3188 H 1 LIG1 0.0405 58 H -1.2795 -1.1507 5.1887 H 1 LIG1 0.0405 59 H -0.0031 -0.1872 4.2183 H 1 LIG1 0.0405 60 H -0.6791 -1.7707 3.5429 H 1 LIG1 0.0405 61 H -5.1041 4.0925 -5.0512 H 1 LIG1 0.0660 62 H -3.2438 4.0015 -5.2248 H 1 LIG1 0.0660 63 H -4.0113 4.1597 -3.5496 H 1 LIG1 0.0660 64 H 2.5582 3.3168 -6.6146 H 1 LIG1 0.1668 65 H -2.4584 2.9559 -12.9104 H 1 LIG1 0.1453 66 H -1.0312 3.2519 -14.0897 H 1 LIG1 0.1453 67 H 0.1301 1.0078 -11.2774 H 1 LIG1 0.1536 68 H -3.1179 1.4124 -6.5414 H 1 LIG1 0.1551 @BOND 1 1 3 ar 2 1 5 ar 3 1 39 1 4 2 4 ar 5 2 11 ar 6 2 40 1 7 3 12 ar 8 3 41 1 9 4 13 ar 10 4 42 1 11 5 15 ar 12 5 43 1 13 6 8 ar 14 6 9 ar 15 6 44 1 16 7 11 ar 17 7 14 ar 18 7 45 1 19 8 29 ar 20 8 46 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 30 1 27 12 33 1 28 13 14 ar 29 13 34 1 30 14 37 1 31 15 38 1 32 16 27 ar 33 16 29 ar 34 17 28 ar 35 17 33 1 36 18 27 ar 37 18 28 ar 38 18 34 1 39 19 32 am 40 19 36 2 41 20 22 1 42 20 30 1 43 20 47 1 44 20 48 1 45 21 23 1 46 21 30 1 47 21 49 1 48 21 50 1 49 22 31 1 50 22 51 1 51 22 52 1 52 23 31 1 53 23 53 1 54 23 54 1 55 24 35 1 56 24 55 1 57 24 56 1 58 24 57 1 59 25 35 1 60 25 58 1 61 25 59 1 62 25 60 1 63 26 37 1 64 26 61 1 65 26 62 1 66 26 63 1 67 29 64 1 68 31 35 1 69 32 65 1 70 32 66 1 71 33 67 1 72 34 68 1 @MOLECULE 1_39 68 72 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -1.5142 4.9561 -10.6373 C.ar 1 LIG1 -0.0573 2 C -0.9326 0.3694 -2.7780 C.ar 1 LIG1 -0.0387 3 C -1.4371 3.6028 -10.3087 C.ar 1 LIG1 -0.0396 4 C -0.9825 0.5665 -4.1579 C.ar 1 LIG1 -0.0351 5 C -0.5914 5.5124 -11.5232 C.ar 1 LIG1 -0.0256 6 C -0.0743 -1.6714 -10.1347 C.ar 1 LIG1 -0.0318 7 C -3.0773 1.4571 -2.5450 C.ar 1 LIG1 0.0029 8 C -0.1727 -2.8644 -9.4504 C.ar 1 LIG1 0.0042 9 C -0.5631 -0.6489 -9.2818 C.ar 1 LIG1 0.0588 10 C 0.4856 3.3619 -11.7517 C.ar 1 LIG1 0.0927 11 C -1.9800 0.8147 -1.9715 C.ar 1 LIG1 0.0334 12 C -0.4372 2.8057 -10.8659 C.ar 1 LIG1 0.0474 13 C -2.0798 1.2089 -4.7314 C.ar 1 LIG1 0.0759 14 C -3.1272 1.6543 -3.9250 C.ar 1 LIG1 0.1429 15 C 0.4085 4.7153 -12.0803 C.ar 1 LIG1 0.1373 16 C -0.9458 -1.2604 -8.0942 C.ar 1 LIG1 0.1451 17 C -0.7351 0.7325 -9.3570 C.ar 1 LIG1 0.1373 18 C -1.5815 0.6728 -7.2068 C.ar 1 LIG1 0.2232 19 C 1.5409 2.5526 -12.3484 C.cat 1 LIG1 0.2461 20 C -1.8463 -0.7484 -0.0520 C.3 1 LIG1 0.0263 21 C -2.5952 1.6005 0.2766 C.3 1 LIG1 0.0263 22 C -1.3047 -0.7310 1.3801 C.3 1 LIG1 0.0297 23 C -2.0298 1.5377 1.6980 C.3 1 LIG1 0.0297 24 C -1.1614 -1.1967 3.8438 C.3 1 LIG1 0.0021 25 C -2.5746 0.6650 4.4230 C.3 1 LIG1 0.0021 26 C -5.3045 1.4613 -4.8618 C.3 1 LIG1 0.0789 27 N -1.4649 -0.6564 -7.0110 N.ar 1 LIG1 -0.1963 28 N -1.2533 1.3987 -8.2993 N.ar 1 LIG1 -0.1984 29 N -0.7022 -2.6030 -8.2127 N.ar 1 LIG1 -0.3456 30 N -1.9303 0.6152 -0.5871 N.pl3 1 LIG1 -0.3273 31 N -2.0989 0.1698 2.2205 N.3 1 LIG1 -0.2378 32 N 2.7500 2.4668 -11.6676 N.am 1 LIG1 -0.3252 33 N -0.3763 1.4394 -10.5191 N.pl3 1 LIG1 -0.2981 34 N -2.1168 1.4031 -6.1296 N.pl3 1 LIG1 -0.2806 35 N -1.5571 0.1680 3.5005 N.3 1 LIG1 -0.2464 36 O 1.3736 1.9735 -13.4342 O.2 1 LIG1 -0.2703 37 O -4.2084 2.2831 -4.4666 O.3 1 LIG1 -0.4932 38 F 1.2896 5.2619 -12.9303 F 1 LIG1 -0.2046 39 H -2.3038 5.5856 -10.1973 H 1 LIG1 0.0619 40 H -0.0661 -0.1379 -2.3251 H 1 LIG1 0.0637 41 H -2.1658 3.1635 -9.6092 H 1 LIG1 0.0636 42 H -0.1554 0.2149 -4.7947 H 1 LIG1 0.0638 43 H -0.6523 6.5811 -11.7828 H 1 LIG1 0.0646 44 H 0.3131 -1.5370 -11.1570 H 1 LIG1 0.0640 45 H -3.9044 1.8087 -1.9082 H 1 LIG1 0.0673 46 H 0.1225 -3.8548 -9.8315 H 1 LIG1 0.0807 47 H -2.8736 -1.2420 -0.0758 H 1 LIG1 0.0477 48 H -1.1298 -1.3500 -0.7034 H 1 LIG1 0.0477 49 H -2.4622 2.6487 -0.1513 H 1 LIG1 0.0477 50 H -3.7075 1.3541 0.3179 H 1 LIG1 0.0477 51 H -0.2122 -0.4052 1.3812 H 1 LIG1 0.0456 52 H -1.3791 -1.7850 1.8081 H 1 LIG1 0.0456 53 H -2.6064 2.2464 2.3799 H 1 LIG1 0.0456 54 H -0.9363 1.8584 1.6670 H 1 LIG1 0.0456 55 H -0.7151 -1.2110 4.8927 H 1 LIG1 0.0405 56 H -0.4047 -1.5903 3.0875 H 1 LIG1 0.0405 57 H -2.0803 -1.8709 3.8183 H 1 LIG1 0.0405 58 H -2.1554 0.6739 5.4831 H 1 LIG1 0.0405 59 H -3.5066 0.0104 4.3726 H 1 LIG1 0.0405 60 H -2.8637 1.7268 4.1254 H 1 LIG1 0.0405 61 H -6.1328 2.1140 -5.2947 H 1 LIG1 0.0660 62 H -5.6949 0.8683 -3.9699 H 1 LIG1 0.0660 63 H -4.9529 0.7250 -5.6579 H 1 LIG1 0.0660 64 H -0.8975 -3.3434 -7.4475 H 1 LIG1 0.1668 65 H 2.8764 2.9788 -10.7223 H 1 LIG1 0.1453 66 H 3.5651 1.8880 -12.0828 H 1 LIG1 0.1453 67 H 0.0264 0.8104 -11.3027 H 1 LIG1 0.1536 68 H -2.6641 2.2867 -6.4320 H 1 LIG1 0.1551 @BOND 1 1 3 ar 2 1 5 ar 3 1 39 1 4 2 4 ar 5 2 11 ar 6 2 40 1 7 3 12 ar 8 3 41 1 9 4 13 ar 10 4 42 1 11 5 15 ar 12 5 43 1 13 6 8 ar 14 6 9 ar 15 6 44 1 16 7 11 ar 17 7 14 ar 18 7 45 1 19 8 29 ar 20 8 46 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 30 1 27 12 33 1 28 13 14 ar 29 13 34 1 30 14 37 1 31 15 38 1 32 16 27 ar 33 16 29 ar 34 17 28 ar 35 17 33 1 36 18 27 ar 37 18 28 ar 38 18 34 1 39 19 32 am 40 19 36 2 41 20 22 1 42 20 30 1 43 20 47 1 44 20 48 1 45 21 23 1 46 21 30 1 47 21 49 1 48 21 50 1 49 22 31 1 50 22 51 1 51 22 52 1 52 23 31 1 53 23 53 1 54 23 54 1 55 24 35 1 56 24 55 1 57 24 56 1 58 24 57 1 59 25 35 1 60 25 58 1 61 25 59 1 62 25 60 1 63 26 37 1 64 26 61 1 65 26 62 1 66 26 63 1 67 29 64 1 68 31 35 1 69 32 65 1 70 32 66 1 71 33 67 1 72 34 68 1 @MOLECULE 1_40 68 72 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -0.3710 5.1223 -10.1835 C.ar 1 LIG1 -0.0573 2 C -0.9326 0.3694 -2.7780 C.ar 1 LIG1 -0.0387 3 C -0.3149 3.7662 -9.8619 C.ar 1 LIG1 -0.0396 4 C -0.9825 0.5665 -4.1579 C.ar 1 LIG1 -0.0351 5 C -0.5496 5.5179 -11.5092 C.ar 1 LIG1 -0.0256 6 C -0.0743 -1.6714 -10.1347 C.ar 1 LIG1 -0.0318 7 C -3.0773 1.4571 -2.5450 C.ar 1 LIG1 0.0029 8 C -0.1727 -2.8644 -9.4504 C.ar 1 LIG1 0.0042 9 C -0.5631 -0.6489 -9.2818 C.ar 1 LIG1 0.0588 10 C -0.6157 3.2012 -12.1916 C.ar 1 LIG1 0.0927 11 C -1.9800 0.8147 -1.9715 C.ar 1 LIG1 0.0334 12 C -0.4372 2.8057 -10.8659 C.ar 1 LIG1 0.0474 13 C -2.0798 1.2089 -4.7314 C.ar 1 LIG1 0.0759 14 C -3.1272 1.6543 -3.9250 C.ar 1 LIG1 0.1429 15 C -0.6719 4.5573 -12.5132 C.ar 1 LIG1 0.1373 16 C -0.9458 -1.2604 -8.0942 C.ar 1 LIG1 0.1451 17 C -0.7351 0.7325 -9.3570 C.ar 1 LIG1 0.1373 18 C -1.5815 0.6728 -7.2068 C.ar 1 LIG1 0.2232 19 C -0.7461 2.2191 -13.2607 C.cat 1 LIG1 0.2461 20 C -1.8463 -0.7484 -0.0520 C.3 1 LIG1 0.0263 21 C -2.5952 1.6005 0.2766 C.3 1 LIG1 0.0263 22 C -1.3047 -0.7310 1.3801 C.3 1 LIG1 0.0297 23 C -2.0298 1.5377 1.6980 C.3 1 LIG1 0.0297 24 C -1.1614 -1.1967 3.8438 C.3 1 LIG1 0.0021 25 C -2.5746 0.6650 4.4230 C.3 1 LIG1 0.0021 26 C -5.3045 1.4613 -4.8618 C.3 1 LIG1 0.0789 27 N -1.4649 -0.6564 -7.0110 N.ar 1 LIG1 -0.1963 28 N -1.2533 1.3987 -8.2993 N.ar 1 LIG1 -0.1984 29 N -0.7022 -2.6030 -8.2127 N.ar 1 LIG1 -0.3456 30 N -1.9303 0.6152 -0.5871 N.pl3 1 LIG1 -0.3273 31 N -2.0989 0.1698 2.2205 N.3 1 LIG1 -0.2378 32 N -2.0252 1.7722 -13.5727 N.am 1 LIG1 -0.3252 33 N -0.3763 1.4394 -10.5191 N.pl3 1 LIG1 -0.2981 34 N -2.1168 1.4031 -6.1296 N.pl3 1 LIG1 -0.2806 35 N -1.5571 0.1680 3.5005 N.3 1 LIG1 -0.2464 36 O 0.2498 1.7833 -13.8611 O.2 1 LIG1 -0.2703 37 O -4.2084 2.2831 -4.4666 O.3 1 LIG1 -0.4932 38 F -0.8429 4.9503 -13.7835 F 1 LIG1 -0.2046 39 H -0.2743 5.8808 -9.3907 H 1 LIG1 0.0619 40 H -0.0661 -0.1379 -2.3251 H 1 LIG1 0.0637 41 H -0.1740 3.4538 -8.8151 H 1 LIG1 0.0636 42 H -0.1554 0.2149 -4.7947 H 1 LIG1 0.0638 43 H -0.5941 6.5888 -11.7632 H 1 LIG1 0.0646 44 H 0.3131 -1.5370 -11.1570 H 1 LIG1 0.0640 45 H -3.9044 1.8087 -1.9082 H 1 LIG1 0.0673 46 H 0.1225 -3.8548 -9.8315 H 1 LIG1 0.0807 47 H -2.8736 -1.2420 -0.0758 H 1 LIG1 0.0477 48 H -1.1298 -1.3500 -0.7034 H 1 LIG1 0.0477 49 H -2.4622 2.6487 -0.1513 H 1 LIG1 0.0477 50 H -3.7075 1.3541 0.3179 H 1 LIG1 0.0477 51 H -0.2122 -0.4052 1.3812 H 1 LIG1 0.0456 52 H -1.3791 -1.7850 1.8081 H 1 LIG1 0.0456 53 H -2.6064 2.2464 2.3799 H 1 LIG1 0.0456 54 H -0.9363 1.8584 1.6670 H 1 LIG1 0.0456 55 H -0.7151 -1.2110 4.8927 H 1 LIG1 0.0405 56 H -0.4047 -1.5903 3.0875 H 1 LIG1 0.0405 57 H -2.0803 -1.8709 3.8183 H 1 LIG1 0.0405 58 H -2.1554 0.6739 5.4831 H 1 LIG1 0.0405 59 H -3.5066 0.0104 4.3726 H 1 LIG1 0.0405 60 H -2.8637 1.7268 4.1254 H 1 LIG1 0.0405 61 H -6.1328 2.1140 -5.2947 H 1 LIG1 0.0660 62 H -5.6949 0.8683 -3.9699 H 1 LIG1 0.0660 63 H -4.9529 0.7250 -5.6579 H 1 LIG1 0.0660 64 H -0.8975 -3.3434 -7.4475 H 1 LIG1 0.1668 65 H -2.8809 2.1642 -13.0380 H 1 LIG1 0.1453 66 H -2.1653 1.0323 -14.3503 H 1 LIG1 0.1453 67 H 0.0264 0.8104 -11.3027 H 1 LIG1 0.1536 68 H -2.6641 2.2867 -6.4320 H 1 LIG1 0.1551 @BOND 1 1 3 ar 2 1 5 ar 3 1 39 1 4 2 4 ar 5 2 11 ar 6 2 40 1 7 3 12 ar 8 3 41 1 9 4 13 ar 10 4 42 1 11 5 15 ar 12 5 43 1 13 6 8 ar 14 6 9 ar 15 6 44 1 16 7 11 ar 17 7 14 ar 18 7 45 1 19 8 29 ar 20 8 46 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 30 1 27 12 33 1 28 13 14 ar 29 13 34 1 30 14 37 1 31 15 38 1 32 16 27 ar 33 16 29 ar 34 17 28 ar 35 17 33 1 36 18 27 ar 37 18 28 ar 38 18 34 1 39 19 32 am 40 19 36 2 41 20 22 1 42 20 30 1 43 20 47 1 44 20 48 1 45 21 23 1 46 21 30 1 47 21 49 1 48 21 50 1 49 22 31 1 50 22 51 1 51 22 52 1 52 23 31 1 53 23 53 1 54 23 54 1 55 24 35 1 56 24 55 1 57 24 56 1 58 24 57 1 59 25 35 1 60 25 58 1 61 25 59 1 62 25 60 1 63 26 37 1 64 26 61 1 65 26 62 1 66 26 63 1 67 29 64 1 68 31 35 1 69 32 65 1 70 32 66 1 71 33 67 1 72 34 68 1 @MOLECULE 1_41 68 72 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C 3.3151 -0.7703 -4.5046 C.ar 1 LIG1 -0.0573 2 C -0.9326 0.3694 -2.7780 C.ar 1 LIG1 -0.0387 3 C 2.6782 -0.1174 -5.5599 C.ar 1 LIG1 -0.0396 4 C -0.9825 0.5665 -4.1579 C.ar 1 LIG1 -0.0351 5 C 4.4277 -0.1901 -3.8952 C.ar 1 LIG1 -0.0256 6 C 1.5777 2.1333 -10.0644 C.ar 1 LIG1 -0.0318 7 C -3.0773 1.4571 -2.5450 C.ar 1 LIG1 0.0029 8 C 0.6619 2.2337 -11.0903 C.ar 1 LIG1 0.0042 9 C 0.8518 1.9298 -8.8630 C.ar 1 LIG1 0.0588 10 C 4.2666 1.6958 -5.3966 C.ar 1 LIG1 0.0927 11 C -1.9800 0.8147 -1.9715 C.ar 1 LIG1 0.0334 12 C 3.1540 1.1157 -6.0059 C.ar 1 LIG1 0.0474 13 C -2.0798 1.2089 -4.7314 C.ar 1 LIG1 0.0759 14 C -3.1272 1.6543 -3.9250 C.ar 1 LIG1 0.1429 15 C 4.9034 1.0429 -4.3412 C.ar 1 LIG1 0.1373 16 C -0.4956 1.9122 -9.2018 C.ar 1 LIG1 0.1451 17 C 1.1593 1.7555 -7.5144 C.ar 1 LIG1 0.1373 18 C -1.1071 1.5869 -7.0925 C.ar 1 LIG1 0.2232 19 C 4.7852 2.9831 -5.8424 C.cat 1 LIG1 0.2461 20 C -1.9626 1.7716 0.3153 C.3 1 LIG1 0.0263 21 C -1.2163 -0.5670 -0.0854 C.3 1 LIG1 0.0263 22 C -2.4023 1.3455 1.7187 C.3 1 LIG1 0.0297 23 C -1.6797 -0.9133 1.3322 C.3 1 LIG1 0.0297 24 C -2.3673 1.0961 4.2176 C.3 1 LIG1 0.0021 25 C -0.9358 -0.8389 4.1474 C.3 1 LIG1 0.0021 26 C -4.1393 3.7023 -4.5859 C.3 1 LIG1 0.0789 27 N -1.5324 1.7444 -8.3624 N.ar 1 LIG1 -0.1963 28 N 0.1595 1.5818 -6.6193 N.ar 1 LIG1 -0.1984 29 N -0.5934 2.0971 -10.5553 N.ar 1 LIG1 -0.3456 30 N -1.9303 0.6152 -0.5871 N.pl3 1 LIG1 -0.3273 31 N -1.5602 0.2524 2.2131 N.3 1 LIG1 -0.2378 32 N 5.7530 2.9770 -6.8406 N.am 1 LIG1 -0.3252 33 N 2.4959 1.7585 -7.0757 N.pl3 1 LIG1 -0.2981 34 N -2.1168 1.4031 -6.1296 N.pl3 1 LIG1 -0.2806 35 N -2.0106 -0.1123 3.4764 N.3 1 LIG1 -0.2464 36 O 4.3905 4.0471 -5.3383 O.2 1 LIG1 -0.2703 37 O -4.2084 2.2831 -4.4666 O.3 1 LIG1 -0.4932 38 F 5.9737 1.5900 -3.7474 F 1 LIG1 -0.2046 39 H 2.9395 -1.7441 -4.1524 H 1 LIG1 0.0619 40 H -0.0661 -0.1379 -2.3251 H 1 LIG1 0.0637 41 H 1.7996 -0.5755 -6.0411 H 1 LIG1 0.0636 42 H -0.1554 0.2149 -4.7947 H 1 LIG1 0.0638 43 H 4.9306 -0.7057 -3.0618 H 1 LIG1 0.0646 44 H 2.6730 2.1991 -10.1604 H 1 LIG1 0.0640 45 H -3.9044 1.8087 -1.9082 H 1 LIG1 0.0673 46 H 0.8975 2.3954 -12.1541 H 1 LIG1 0.0807 47 H -0.9345 2.2623 0.3595 H 1 LIG1 0.0477 48 H -2.7170 2.5253 -0.0879 H 1 LIG1 0.0477 49 H -1.3898 -1.4533 -0.7811 H 1 LIG1 0.0477 50 H -0.1014 -0.3311 -0.0548 H 1 LIG1 0.0477 51 H -3.4952 1.0216 1.7046 H 1 LIG1 0.0456 52 H -2.2873 2.2367 2.4202 H 1 LIG1 0.0456 53 H -1.0638 -1.7796 1.7443 H 1 LIG1 0.0456 54 H -2.7759 -1.2233 1.2890 H 1 LIG1 0.0456 55 H -2.7386 0.8095 5.2566 H 1 LIG1 0.0405 56 H -3.1713 1.6794 3.6581 H 1 LIG1 0.0405 57 H -1.4457 1.7594 4.3188 H 1 LIG1 0.0405 58 H -1.2795 -1.1507 5.1887 H 1 LIG1 0.0405 59 H -0.0031 -0.1872 4.2183 H 1 LIG1 0.0405 60 H -0.6791 -1.7707 3.5429 H 1 LIG1 0.0405 61 H -5.1041 4.0925 -5.0512 H 1 LIG1 0.0660 62 H -3.2438 4.0015 -5.2248 H 1 LIG1 0.0660 63 H -4.0113 4.1597 -3.5496 H 1 LIG1 0.0660 64 H -1.5187 2.1303 -11.1162 H 1 LIG1 0.1668 65 H 6.0842 2.0391 -7.2677 H 1 LIG1 0.1453 66 H 6.1754 3.9102 -7.1907 H 1 LIG1 0.1453 67 H 3.1490 2.3765 -7.6784 H 1 LIG1 0.1536 68 H -3.1179 1.4124 -6.5414 H 1 LIG1 0.1551 @BOND 1 1 3 ar 2 1 5 ar 3 1 39 1 4 2 4 ar 5 2 11 ar 6 2 40 1 7 3 12 ar 8 3 41 1 9 4 13 ar 10 4 42 1 11 5 15 ar 12 5 43 1 13 6 8 ar 14 6 9 ar 15 6 44 1 16 7 11 ar 17 7 14 ar 18 7 45 1 19 8 29 ar 20 8 46 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 30 1 27 12 33 1 28 13 14 ar 29 13 34 1 30 14 37 1 31 15 38 1 32 16 27 ar 33 16 29 ar 34 17 28 ar 35 17 33 1 36 18 27 ar 37 18 28 ar 38 18 34 1 39 19 32 am 40 19 36 2 41 20 22 1 42 20 30 1 43 20 47 1 44 20 48 1 45 21 23 1 46 21 30 1 47 21 49 1 48 21 50 1 49 22 31 1 50 22 51 1 51 22 52 1 52 23 31 1 53 23 53 1 54 23 54 1 55 24 35 1 56 24 55 1 57 24 56 1 58 24 57 1 59 25 35 1 60 25 58 1 61 25 59 1 62 25 60 1 63 26 37 1 64 26 61 1 65 26 62 1 66 26 63 1 67 29 64 1 68 31 35 1 69 32 65 1 70 32 66 1 71 33 67 1 72 34 68 1 @MOLECULE 1_42 68 72 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -1.6617 6.0318 -2.7116 C.ar 1 LIG1 -0.0573 2 C -0.9326 0.3694 -2.7780 C.ar 1 LIG1 -0.0387 3 C -1.6832 5.6804 -4.0613 C.ar 1 LIG1 -0.0396 4 C -0.9825 0.5665 -4.1579 C.ar 1 LIG1 -0.0351 5 C -2.3098 7.1899 -2.2820 C.ar 1 LIG1 -0.0256 6 C -2.4010 5.7007 -9.4636 C.ar 1 LIG1 -0.0318 7 C -3.0773 1.4571 -2.5450 C.ar 1 LIG1 0.0029 8 C -2.3869 4.9658 -10.6300 C.ar 1 LIG1 0.0042 9 C -2.3333 4.7856 -8.3819 C.ar 1 LIG1 0.0588 10 C -3.0010 7.6452 -4.5518 C.ar 1 LIG1 0.0927 11 C -1.9800 0.8147 -1.9715 C.ar 1 LIG1 0.0334 12 C -2.3528 6.4871 -4.9814 C.ar 1 LIG1 0.0474 13 C -2.0798 1.2089 -4.7314 C.ar 1 LIG1 0.0759 14 C -3.1272 1.6543 -3.9250 C.ar 1 LIG1 0.1429 15 C -2.9794 7.9965 -3.2021 C.ar 1 LIG1 0.1373 16 C -2.2788 3.5110 -8.9325 C.ar 1 LIG1 0.1451 17 C -2.3102 4.8667 -6.9904 C.ar 1 LIG1 0.1373 18 C -2.1913 2.5591 -6.9287 C.ar 1 LIG1 0.2232 19 C -3.7080 8.5066 -5.4913 C.cat 1 LIG1 0.2461 20 C -0.6320 0.5756 0.0952 C.3 1 LIG1 0.0263 21 C -3.0036 -0.1717 0.0358 C.3 1 LIG1 0.0263 22 C -0.8024 0.8561 1.5907 C.3 1 LIG1 0.0297 23 C -3.0930 0.1326 1.5337 C.3 1 LIG1 0.0297 24 C -0.6037 0.5528 4.0759 C.3 1 LIG1 0.0021 25 C -2.5186 -0.9024 4.1951 C.3 1 LIG1 0.0021 26 C -5.3045 1.4613 -4.8618 C.3 1 LIG1 0.0789 27 N -2.2064 2.3487 -8.2606 N.ar 1 LIG1 -0.1963 28 N -2.2381 3.7318 -6.2572 N.ar 1 LIG1 -0.1984 29 N -2.3117 3.6379 -10.2958 N.ar 1 LIG1 -0.3456 30 N -1.9303 0.6152 -0.5871 N.pl3 1 LIG1 -0.3273 31 N -1.7892 -0.0554 2.1769 N.3 1 LIG1 -0.2378 32 N -2.9879 9.5336 -6.0910 N.am 1 LIG1 -0.3252 33 N -2.3612 6.1141 -6.3420 N.pl3 1 LIG1 -0.2981 34 N -2.1168 1.4031 -6.1296 N.pl3 1 LIG1 -0.2806 35 N -1.9241 0.2517 3.5258 N.3 1 LIG1 -0.2464 36 O -4.9142 8.3413 -5.7358 O.2 1 LIG1 -0.2703 37 O -4.2084 2.2831 -4.4666 O.3 1 LIG1 -0.4932 38 F -3.5984 9.1071 -2.7766 F 1 LIG1 -0.2046 39 H -1.1329 5.3948 -1.9850 H 1 LIG1 0.0619 40 H -0.0661 -0.1379 -2.3251 H 1 LIG1 0.0637 41 H -1.1714 4.7659 -4.4006 H 1 LIG1 0.0636 42 H -0.1554 0.2149 -4.7947 H 1 LIG1 0.0638 43 H -2.2928 7.4674 -1.2162 H 1 LIG1 0.0646 44 H -2.4550 6.7981 -9.3859 H 1 LIG1 0.0640 45 H -3.9044 1.8087 -1.9082 H 1 LIG1 0.0673 46 H -2.4287 5.3741 -11.6522 H 1 LIG1 0.0807 47 H -0.1400 -0.4412 -0.0586 H 1 LIG1 0.0477 48 H 0.0371 1.3834 -0.3513 H 1 LIG1 0.0477 49 H -3.9996 0.0561 -0.4698 H 1 LIG1 0.0477 50 H -2.7646 -1.2786 -0.0956 H 1 LIG1 0.0477 51 H -1.1250 1.9376 1.7515 H 1 LIG1 0.0456 52 H 0.1994 0.6858 2.1074 H 1 LIG1 0.0456 53 H -3.8715 -0.5407 2.0237 H 1 LIG1 0.0456 54 H -3.4071 1.2207 1.6638 H 1 LIG1 0.0456 55 H -0.7015 0.8065 5.1830 H 1 LIG1 0.0405 56 H -0.1302 1.4231 3.5119 H 1 LIG1 0.0405 57 H 0.0683 -0.3606 3.9587 H 1 LIG1 0.0405 58 H -2.6407 -0.6769 5.3059 H 1 LIG1 0.0405 59 H -1.8636 -1.8239 4.0492 H 1 LIG1 0.0405 60 H -3.5427 -1.1127 3.7406 H 1 LIG1 0.0405 61 H -6.1328 2.1140 -5.2947 H 1 LIG1 0.0660 62 H -5.6949 0.8683 -3.9699 H 1 LIG1 0.0660 63 H -4.9529 0.7250 -5.6579 H 1 LIG1 0.0660 64 H -2.2828 2.8168 -11.0007 H 1 LIG1 0.1668 65 H -1.9370 9.6614 -5.8650 H 1 LIG1 0.1453 66 H -3.4781 10.2054 -6.7840 H 1 LIG1 0.1453 67 H -2.4182 6.9545 -7.0219 H 1 LIG1 0.1536 68 H -2.0808 0.4826 -6.6980 H 1 LIG1 0.1551 @BOND 1 1 3 ar 2 1 5 ar 3 1 39 1 4 2 4 ar 5 2 11 ar 6 2 40 1 7 3 12 ar 8 3 41 1 9 4 13 ar 10 4 42 1 11 5 15 ar 12 5 43 1 13 6 8 ar 14 6 9 ar 15 6 44 1 16 7 11 ar 17 7 14 ar 18 7 45 1 19 8 29 ar 20 8 46 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 30 1 27 12 33 1 28 13 14 ar 29 13 34 1 30 14 37 1 31 15 38 1 32 16 27 ar 33 16 29 ar 34 17 28 ar 35 17 33 1 36 18 27 ar 37 18 28 ar 38 18 34 1 39 19 32 am 40 19 36 2 41 20 22 1 42 20 30 1 43 20 47 1 44 20 48 1 45 21 23 1 46 21 30 1 47 21 49 1 48 21 50 1 49 22 31 1 50 22 51 1 51 22 52 1 52 23 31 1 53 23 53 1 54 23 54 1 55 24 35 1 56 24 55 1 57 24 56 1 58 24 57 1 59 25 35 1 60 25 58 1 61 25 59 1 62 25 60 1 63 26 37 1 64 26 61 1 65 26 62 1 66 26 63 1 67 29 64 1 68 31 35 1 69 32 65 1 70 32 66 1 71 33 67 1 72 34 68 1 @MOLECULE 1_43 68 72 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C 3.6299 -5.9072 -3.4936 C.ar 1 LIG1 -0.0573 2 C 2.4702 -2.0177 -2.3404 C.ar 1 LIG1 -0.0387 3 C 3.4661 -5.2835 -4.7304 C.ar 1 LIG1 -0.0396 4 C 2.5786 -1.8301 -3.7184 C.ar 1 LIG1 -0.0351 5 C 4.7734 -6.6648 -3.2405 C.ar 1 LIG1 -0.0256 6 C 4.0727 -3.6771 -9.9026 C.ar 1 LIG1 -0.0318 7 C 0.3310 -0.8951 -2.3558 C.ar 1 LIG1 0.0029 8 C 3.6866 -2.7917 -10.8864 C.ar 1 LIG1 0.0042 9 C 3.5600 -3.1962 -8.6706 C.ar 1 LIG1 0.0588 10 C 5.5894 -6.1750 -5.4611 C.ar 1 LIG1 0.0927 11 C 1.3464 -1.5502 -1.6591 C.ar 1 LIG1 0.0334 12 C 4.4459 -5.4174 -5.7142 C.ar 1 LIG1 0.0474 13 C 1.5631 -1.1750 -4.4150 C.ar 1 LIG1 0.0759 14 C 0.4393 -0.7074 -3.7337 C.ar 1 LIG1 0.1429 15 C 5.7532 -6.7988 -4.2243 C.ar 1 LIG1 0.1373 16 C 2.8711 -2.0221 -8.9493 C.ar 1 LIG1 0.1451 17 C 3.5871 -3.6034 -7.3376 C.ar 1 LIG1 0.1373 18 C 2.3270 -1.7372 -6.8158 C.ar 1 LIG1 0.2232 19 C 6.6289 -6.3321 -6.4708 C.cat 1 LIG1 0.2461 20 C 2.2376 -1.1794 0.6286 C.3 1 LIG1 0.0263 21 C -0.0195 -2.1179 0.3598 C.3 1 LIG1 0.0263 22 C 1.6219 0.0224 1.3606 C.3 1 LIG1 0.0297 23 C -0.6069 -0.8990 1.0774 C.3 1 LIG1 0.0297 24 C 0.9143 1.5654 3.2075 C.3 1 LIG1 0.0021 25 C -1.1136 0.3451 3.6511 C.3 1 LIG1 0.0021 26 C -1.6221 -0.8735 -4.9079 C.3 1 LIG1 0.0789 27 N 2.2284 -1.2392 -8.0652 N.ar 1 LIG1 -0.1963 28 N 2.9587 -2.8578 -6.3995 N.ar 1 LIG1 -0.1984 29 N 2.9570 -1.7915 -10.2966 N.ar 1 LIG1 -0.3456 30 N 1.2382 -1.7388 -0.2873 N.pl3 1 LIG1 -0.3273 31 N 0.3720 -0.3600 2.0336 N.3 1 LIG1 -0.2378 32 N 6.5184 -7.4054 -7.3476 N.am 1 LIG1 -0.3252 33 N 4.2599 -4.7793 -6.9587 N.pl3 1 LIG1 -0.2981 34 N 1.6863 -0.9906 -5.8096 N.pl3 1 LIG1 -0.2806 35 N -0.1686 0.7756 2.6241 N.3 1 LIG1 -0.2464 36 O 7.5884 -5.5464 -6.5364 O.2 1 LIG1 -0.2703 37 O -0.5640 -0.0659 -4.3968 O.3 1 LIG1 -0.4932 38 F 6.8476 -7.5298 -3.9688 F 1 LIG1 -0.2046 39 H 2.8562 -5.8015 -2.7167 H 1 LIG1 0.0619 40 H 3.2721 -2.5350 -1.7903 H 1 LIG1 0.0637 41 H 2.5631 -4.6852 -4.9302 H 1 LIG1 0.0636 42 H 3.4661 -2.1993 -4.2564 H 1 LIG1 0.0638 43 H 4.9027 -7.1573 -2.2637 H 1 LIG1 0.0646 44 H 4.6702 -4.5911 -10.0470 H 1 LIG1 0.0640 45 H -0.5565 -0.5260 -1.8178 H 1 LIG1 0.0673 46 H 3.9230 -2.8735 -11.9591 H 1 LIG1 0.0807 47 H 2.5758 -1.9695 1.3775 H 1 LIG1 0.0477 48 H 3.1509 -0.8398 0.0369 H 1 LIG1 0.0477 49 H -0.7575 -2.5155 -0.4128 H 1 LIG1 0.0477 50 H 0.1815 -2.9428 1.1206 H 1 LIG1 0.0477 51 H 1.4249 0.8694 0.6234 H 1 LIG1 0.0456 52 H 2.3614 0.3785 2.1517 H 1 LIG1 0.0456 53 H -1.5680 -1.1868 1.6187 H 1 LIG1 0.0456 54 H -0.8494 -0.0966 0.3048 H 1 LIG1 0.0456 55 H 0.4827 2.5009 3.6956 H 1 LIG1 0.0405 56 H 1.6705 1.8524 2.4042 H 1 LIG1 0.0405 57 H 1.4483 0.9423 3.9988 H 1 LIG1 0.0405 58 H -1.5731 1.2598 4.1529 H 1 LIG1 0.0405 59 H -0.5867 -0.3062 4.4242 H 1 LIG1 0.0405 60 H -1.9407 -0.2707 3.1649 H 1 LIG1 0.0405 61 H -2.3859 -0.2112 -5.4348 H 1 LIG1 0.0660 62 H -2.1196 -1.4538 -4.0621 H 1 LIG1 0.0660 63 H -1.1954 -1.6211 -5.6553 H 1 LIG1 0.0660 64 H 2.5169 -0.9497 -10.8157 H 1 LIG1 0.1668 65 H 5.6745 -8.0794 -7.2745 H 1 LIG1 0.1453 66 H 7.2763 -7.5671 -8.1034 H 1 LIG1 0.1453 67 H 4.7277 -5.2973 -7.7861 H 1 LIG1 0.1536 68 H 1.1909 -0.1008 -6.1765 H 1 LIG1 0.1551 @BOND 1 1 3 ar 2 1 5 ar 3 1 39 1 4 2 4 ar 5 2 11 ar 6 2 40 1 7 3 12 ar 8 3 41 1 9 4 13 ar 10 4 42 1 11 5 15 ar 12 5 43 1 13 6 8 ar 14 6 9 ar 15 6 44 1 16 7 11 ar 17 7 14 ar 18 7 45 1 19 8 29 ar 20 8 46 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 30 1 27 12 33 1 28 13 14 ar 29 13 34 1 30 14 37 1 31 15 38 1 32 16 27 ar 33 16 29 ar 34 17 28 ar 35 17 33 1 36 18 27 ar 37 18 28 ar 38 18 34 1 39 19 32 am 40 19 36 2 41 20 22 1 42 20 30 1 43 20 47 1 44 20 48 1 45 21 23 1 46 21 30 1 47 21 49 1 48 21 50 1 49 22 31 1 50 22 51 1 51 22 52 1 52 23 31 1 53 23 53 1 54 23 54 1 55 24 35 1 56 24 55 1 57 24 56 1 58 24 57 1 59 25 35 1 60 25 58 1 61 25 59 1 62 25 60 1 63 26 37 1 64 26 61 1 65 26 62 1 66 26 63 1 67 29 64 1 68 31 35 1 69 32 65 1 70 32 66 1 71 33 67 1 72 34 68 1 @MOLECULE 1_44 68 72 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -1.1878 -3.9210 -4.1053 C.ar 1 LIG1 -0.0573 2 C -0.9326 0.3694 -2.7780 C.ar 1 LIG1 -0.0387 3 C -1.2560 -3.2174 -5.3077 C.ar 1 LIG1 -0.0396 4 C -0.9825 0.5665 -4.1579 C.ar 1 LIG1 -0.0351 5 C -1.7216 -5.2068 -4.0183 C.ar 1 LIG1 -0.0256 6 C -2.0372 -1.8219 -10.5180 C.ar 1 LIG1 -0.0318 7 C -3.0773 1.4571 -2.5450 C.ar 1 LIG1 0.0029 8 C -2.1065 -0.7972 -11.4379 C.ar 1 LIG1 0.0042 9 C -2.0420 -1.2365 -9.2261 C.ar 1 LIG1 0.0588 10 C -2.3920 -5.0853 -6.3362 C.ar 1 LIG1 0.0927 11 C -1.9800 0.8147 -1.9715 C.ar 1 LIG1 0.0334 12 C -1.8581 -3.7995 -6.4232 C.ar 1 LIG1 0.0474 13 C -2.0798 1.2089 -4.7314 C.ar 1 LIG1 0.0759 14 C -3.1272 1.6543 -3.9250 C.ar 1 LIG1 0.1429 15 C -2.3237 -5.7889 -5.1337 C.ar 1 LIG1 0.1373 16 C -2.1158 0.1395 -9.4050 C.ar 1 LIG1 0.1451 17 C -1.9933 -1.6936 -7.9100 C.ar 1 LIG1 0.1373 18 C -2.0922 0.5090 -7.2161 C.ar 1 LIG1 0.2232 19 C -3.0270 -5.7177 -7.4857 C.cat 1 LIG1 0.2461 20 C -0.6320 0.5756 0.0952 C.3 1 LIG1 0.0263 21 C -3.0036 -0.1717 0.0358 C.3 1 LIG1 0.0263 22 C -0.8024 0.8561 1.5907 C.3 1 LIG1 0.0297 23 C -3.0930 0.1326 1.5337 C.3 1 LIG1 0.0297 24 C -0.6037 0.5528 4.0759 C.3 1 LIG1 0.0021 25 C -2.5186 -0.9024 4.1951 C.3 1 LIG1 0.0021 26 C -4.1393 3.7023 -4.5859 C.3 1 LIG1 0.0789 27 N -2.1448 1.0744 -8.4393 N.ar 1 LIG1 -0.1963 28 N -2.0191 -0.8018 -6.8927 N.ar 1 LIG1 -0.1984 29 N -2.1547 0.3889 -10.7512 N.ar 1 LIG1 -0.3456 30 N -1.9303 0.6152 -0.5871 N.pl3 1 LIG1 -0.3273 31 N -1.7892 -0.0554 2.1769 N.3 1 LIG1 -0.2378 32 N -2.2221 -6.4709 -8.3329 N.am 1 LIG1 -0.3252 33 N -1.9177 -3.0700 -7.6294 N.pl3 1 LIG1 -0.2981 34 N -2.1168 1.4031 -6.1296 N.pl3 1 LIG1 -0.2806 35 N -1.9241 0.2517 3.5258 N.3 1 LIG1 -0.2464 36 O -4.2400 -5.5760 -7.7114 O.2 1 LIG1 -0.2703 37 O -4.2084 2.2831 -4.4666 O.3 1 LIG1 -0.4932 38 F -2.8333 -7.0252 -5.0372 F 1 LIG1 -0.2046 39 H -0.7124 -3.4613 -3.2244 H 1 LIG1 0.0619 40 H -0.0661 -0.1379 -2.3251 H 1 LIG1 0.0637 41 H -0.8344 -2.2021 -5.3764 H 1 LIG1 0.0636 42 H -0.1554 0.2149 -4.7947 H 1 LIG1 0.0638 43 H -1.6676 -5.7624 -3.0687 H 1 LIG1 0.0646 44 H -1.9872 -2.8986 -10.7450 H 1 LIG1 0.0640 45 H -3.9044 1.8087 -1.9082 H 1 LIG1 0.0673 46 H -2.1207 -0.9113 -12.5334 H 1 LIG1 0.0807 47 H -0.1400 -0.4412 -0.0586 H 1 LIG1 0.0477 48 H 0.0371 1.3834 -0.3513 H 1 LIG1 0.0477 49 H -3.9996 0.0561 -0.4698 H 1 LIG1 0.0477 50 H -2.7646 -1.2786 -0.0956 H 1 LIG1 0.0477 51 H -1.1250 1.9376 1.7515 H 1 LIG1 0.0456 52 H 0.1994 0.6858 2.1074 H 1 LIG1 0.0456 53 H -3.8715 -0.5407 2.0237 H 1 LIG1 0.0456 54 H -3.4071 1.2207 1.6638 H 1 LIG1 0.0456 55 H -0.7015 0.8065 5.1830 H 1 LIG1 0.0405 56 H -0.1302 1.4231 3.5119 H 1 LIG1 0.0405 57 H 0.0683 -0.3606 3.9587 H 1 LIG1 0.0405 58 H -2.6407 -0.6769 5.3059 H 1 LIG1 0.0405 59 H -1.8636 -1.8239 4.0492 H 1 LIG1 0.0405 60 H -3.5427 -1.1127 3.7406 H 1 LIG1 0.0405 61 H -5.1041 4.0925 -5.0512 H 1 LIG1 0.0660 62 H -3.2438 4.0015 -5.2248 H 1 LIG1 0.0660 63 H -4.0113 4.1597 -3.5496 H 1 LIG1 0.0660 64 H -2.2143 1.3707 -11.2033 H 1 LIG1 0.1668 65 H -1.1668 -6.5827 -8.1192 H 1 LIG1 0.1453 66 H -2.6507 -6.9456 -9.2063 H 1 LIG1 0.1453 67 H -1.9022 -3.6930 -8.5145 H 1 LIG1 0.1536 68 H -2.1756 2.4434 -6.4232 H 1 LIG1 0.1551 @BOND 1 1 3 ar 2 1 5 ar 3 1 39 1 4 2 4 ar 5 2 11 ar 6 2 40 1 7 3 12 ar 8 3 41 1 9 4 13 ar 10 4 42 1 11 5 15 ar 12 5 43 1 13 6 8 ar 14 6 9 ar 15 6 44 1 16 7 11 ar 17 7 14 ar 18 7 45 1 19 8 29 ar 20 8 46 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 30 1 27 12 33 1 28 13 14 ar 29 13 34 1 30 14 37 1 31 15 38 1 32 16 27 ar 33 16 29 ar 34 17 28 ar 35 17 33 1 36 18 27 ar 37 18 28 ar 38 18 34 1 39 19 32 am 40 19 36 2 41 20 22 1 42 20 30 1 43 20 47 1 44 20 48 1 45 21 23 1 46 21 30 1 47 21 49 1 48 21 50 1 49 22 31 1 50 22 51 1 51 22 52 1 52 23 31 1 53 23 53 1 54 23 54 1 55 24 35 1 56 24 55 1 57 24 56 1 58 24 57 1 59 25 35 1 60 25 58 1 61 25 59 1 62 25 60 1 63 26 37 1 64 26 61 1 65 26 62 1 66 26 63 1 67 29 64 1 68 31 35 1 69 32 65 1 70 32 66 1 71 33 67 1 72 34 68 1 @MOLECULE 1_45 68 72 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -6.6119 -1.1679 -3.5804 C.ar 1 LIG1 -0.0573 2 C -0.9326 0.3694 -2.7780 C.ar 1 LIG1 -0.0387 3 C -6.1898 -0.7142 -4.8300 C.ar 1 LIG1 -0.0396 4 C -0.9825 0.5665 -4.1579 C.ar 1 LIG1 -0.0351 5 C -7.3222 -2.3638 -3.4761 C.ar 1 LIG1 -0.0256 6 C -5.4162 -0.1092 -10.1906 C.ar 1 LIG1 -0.0318 7 C -3.0773 1.4571 -2.5450 C.ar 1 LIG1 0.0029 8 C -4.6956 0.5142 -11.1872 C.ar 1 LIG1 0.0042 9 C -4.7471 0.1346 -8.9640 C.ar 1 LIG1 0.0588 10 C -7.1883 -2.6523 -5.8710 C.ar 1 LIG1 0.0927 11 C -1.9800 0.8147 -1.9715 C.ar 1 LIG1 0.0334 12 C -6.4780 -1.4563 -5.9753 C.ar 1 LIG1 0.0474 13 C -2.0798 1.2089 -4.7314 C.ar 1 LIG1 0.0759 14 C -3.1272 1.6543 -3.9250 C.ar 1 LIG1 0.1429 15 C -7.6104 -3.1060 -4.6214 C.ar 1 LIG1 0.1373 16 C -3.6302 0.9071 -9.2583 C.ar 1 LIG1 0.1451 17 C -4.9400 -0.1999 -7.6244 C.ar 1 LIG1 0.1373 18 C -3.0131 0.9758 -7.1268 C.ar 1 LIG1 0.2232 19 C -7.5036 -3.4478 -7.0511 C.cat 1 LIG1 0.2461 20 C -0.6320 0.5756 0.0952 C.3 1 LIG1 0.0263 21 C -3.0036 -0.1717 0.0358 C.3 1 LIG1 0.0263 22 C -0.8024 0.8561 1.5907 C.3 1 LIG1 0.0297 23 C -3.0930 0.1326 1.5337 C.3 1 LIG1 0.0297 24 C -0.6037 0.5528 4.0759 C.3 1 LIG1 0.0021 25 C -2.5186 -0.9024 4.1951 C.3 1 LIG1 0.0021 26 C -4.1393 3.7023 -4.5859 C.3 1 LIG1 0.0789 27 N -2.7172 1.3645 -8.3838 N.ar 1 LIG1 -0.1963 28 N -4.0554 0.2305 -6.6954 N.ar 1 LIG1 -0.1984 29 N -3.6140 1.1286 -10.6098 N.ar 1 LIG1 -0.3456 30 N -1.9303 0.6152 -0.5871 N.pl3 1 LIG1 -0.3273 31 N -1.7892 -0.0554 2.1769 N.3 1 LIG1 -0.2378 32 N -6.5848 -4.4162 -7.4395 N.am 1 LIG1 -0.3252 33 N -6.0429 -0.9788 -7.2296 N.pl3 1 LIG1 -0.2981 34 N -2.1168 1.4031 -6.1296 N.pl3 1 LIG1 -0.2806 35 N -1.9241 0.2517 3.5258 N.3 1 LIG1 -0.2464 36 O -8.5467 -3.2573 -7.6975 O.2 1 LIG1 -0.2703 37 O -4.2084 2.2831 -4.4666 O.3 1 LIG1 -0.4932 38 F -8.2940 -4.2538 -4.5079 F 1 LIG1 -0.2046 39 H -6.3843 -0.5818 -2.6760 H 1 LIG1 0.0619 40 H -0.0661 -0.1379 -2.3251 H 1 LIG1 0.0637 41 H -5.6288 0.2302 -4.9124 H 1 LIG1 0.0636 42 H -0.1554 0.2149 -4.7947 H 1 LIG1 0.0638 43 H -7.6555 -2.7221 -2.4893 H 1 LIG1 0.0646 44 H -6.3424 -0.6905 -10.3229 H 1 LIG1 0.0640 45 H -3.9044 1.8087 -1.9082 H 1 LIG1 0.0673 46 H -4.9451 0.5181 -12.2601 H 1 LIG1 0.0807 47 H -0.1400 -0.4412 -0.0586 H 1 LIG1 0.0477 48 H 0.0371 1.3834 -0.3513 H 1 LIG1 0.0477 49 H -3.9996 0.0561 -0.4698 H 1 LIG1 0.0477 50 H -2.7646 -1.2786 -0.0956 H 1 LIG1 0.0477 51 H -1.1250 1.9376 1.7515 H 1 LIG1 0.0456 52 H 0.1994 0.6858 2.1074 H 1 LIG1 0.0456 53 H -3.8715 -0.5407 2.0237 H 1 LIG1 0.0456 54 H -3.4071 1.2207 1.6638 H 1 LIG1 0.0456 55 H -0.7015 0.8065 5.1830 H 1 LIG1 0.0405 56 H -0.1302 1.4231 3.5119 H 1 LIG1 0.0405 57 H 0.0683 -0.3606 3.9587 H 1 LIG1 0.0405 58 H -2.6407 -0.6769 5.3059 H 1 LIG1 0.0405 59 H -1.8636 -1.8239 4.0492 H 1 LIG1 0.0405 60 H -3.5427 -1.1127 3.7406 H 1 LIG1 0.0405 61 H -5.1041 4.0925 -5.0512 H 1 LIG1 0.0660 62 H -3.2438 4.0015 -5.2248 H 1 LIG1 0.0660 63 H -4.0113 4.1597 -3.5496 H 1 LIG1 0.0660 64 H -2.8633 1.7004 -11.1403 H 1 LIG1 0.1668 65 H -5.6812 -4.5672 -6.8628 H 1 LIG1 0.1453 66 H -6.7730 -5.0192 -8.3186 H 1 LIG1 0.1453 67 H -6.6851 -1.2695 -8.0511 H 1 LIG1 0.1536 68 H -1.2948 1.9969 -6.5085 H 1 LIG1 0.1551 @BOND 1 1 3 ar 2 1 5 ar 3 1 39 1 4 2 4 ar 5 2 11 ar 6 2 40 1 7 3 12 ar 8 3 41 1 9 4 13 ar 10 4 42 1 11 5 15 ar 12 5 43 1 13 6 8 ar 14 6 9 ar 15 6 44 1 16 7 11 ar 17 7 14 ar 18 7 45 1 19 8 29 ar 20 8 46 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 30 1 27 12 33 1 28 13 14 ar 29 13 34 1 30 14 37 1 31 15 38 1 32 16 27 ar 33 16 29 ar 34 17 28 ar 35 17 33 1 36 18 27 ar 37 18 28 ar 38 18 34 1 39 19 32 am 40 19 36 2 41 20 22 1 42 20 30 1 43 20 47 1 44 20 48 1 45 21 23 1 46 21 30 1 47 21 49 1 48 21 50 1 49 22 31 1 50 22 51 1 51 22 52 1 52 23 31 1 53 23 53 1 54 23 54 1 55 24 35 1 56 24 55 1 57 24 56 1 58 24 57 1 59 25 35 1 60 25 58 1 61 25 59 1 62 25 60 1 63 26 37 1 64 26 61 1 65 26 62 1 66 26 63 1 67 29 64 1 68 31 35 1 69 32 65 1 70 32 66 1 71 33 67 1 72 34 68 1 @MOLECULE 1_46 68 72 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -2.9009 5.9679 -2.6864 C.ar 1 LIG1 -0.0573 2 C -0.9326 0.3694 -2.7780 C.ar 1 LIG1 -0.0387 3 C -2.9004 5.6189 -4.0369 C.ar 1 LIG1 -0.0396 4 C -0.9825 0.5665 -4.1579 C.ar 1 LIG1 -0.0351 5 C -2.3540 7.1852 -2.2804 C.ar 1 LIG1 -0.0256 6 C -2.4010 5.7007 -9.4636 C.ar 1 LIG1 -0.0318 7 C -3.0773 1.4571 -2.5450 C.ar 1 LIG1 0.0029 8 C -2.3869 4.9658 -10.6300 C.ar 1 LIG1 0.0042 9 C -2.3333 4.7856 -8.3819 C.ar 1 LIG1 0.0588 10 C -1.8059 7.7044 -4.5754 C.ar 1 LIG1 0.0927 11 C -1.9800 0.8147 -1.9715 C.ar 1 LIG1 0.0334 12 C -2.3528 6.4871 -4.9814 C.ar 1 LIG1 0.0474 13 C -2.0798 1.2089 -4.7314 C.ar 1 LIG1 0.0759 14 C -3.1272 1.6543 -3.9250 C.ar 1 LIG1 0.1429 15 C -1.8065 8.0534 -3.2249 C.ar 1 LIG1 0.1373 16 C -2.2788 3.5110 -8.9325 C.ar 1 LIG1 0.1451 17 C -2.3102 4.8667 -6.9904 C.ar 1 LIG1 0.1373 18 C -2.1913 2.5591 -6.9287 C.ar 1 LIG1 0.2232 19 C -1.2269 8.6305 -5.5406 C.cat 1 LIG1 0.2461 20 C -3.1770 0.4475 0.1682 C.3 1 LIG1 0.0263 21 C -0.8080 1.2052 0.1554 C.3 1 LIG1 0.0263 22 C -2.9046 -0.2416 1.5081 C.3 1 LIG1 0.0297 23 C -0.6165 0.4918 1.4965 C.3 1 LIG1 0.0297 24 C -2.9249 -0.6534 3.9855 C.3 1 LIG1 0.0021 25 C -0.9918 0.7284 4.3753 C.3 1 LIG1 0.0021 26 C -5.3045 1.4613 -4.8618 C.3 1 LIG1 0.0789 27 N -2.2064 2.3487 -8.2606 N.ar 1 LIG1 -0.1963 28 N -2.2381 3.7318 -6.2572 N.ar 1 LIG1 -0.1984 29 N -2.3117 3.6379 -10.2958 N.ar 1 LIG1 -0.3456 30 N -1.9303 0.6152 -0.5871 N.pl3 1 LIG1 -0.3273 31 N -1.8698 0.4776 2.2567 N.3 1 LIG1 -0.2378 32 N -2.0692 9.5802 -6.1077 N.am 1 LIG1 -0.3252 33 N -2.3612 6.1141 -6.3420 N.pl3 1 LIG1 -0.2981 34 N -2.1168 1.4031 -6.1296 N.pl3 1 LIG1 -0.2806 35 N -1.6435 -0.1961 3.4512 N.3 1 LIG1 -0.2464 36 O -0.0284 8.5644 -5.8591 O.2 1 LIG1 -0.2703 37 O -4.2084 2.2831 -4.4666 O.3 1 LIG1 -0.4932 38 F -1.2837 9.2204 -2.8219 F 1 LIG1 -0.2046 39 H -3.3332 5.2822 -1.9405 H 1 LIG1 0.0619 40 H -0.0661 -0.1379 -2.3251 H 1 LIG1 0.0637 41 H -3.3324 4.6577 -4.3575 H 1 LIG1 0.0636 42 H -0.1554 0.2149 -4.7947 H 1 LIG1 0.0638 43 H -2.3545 7.4608 -1.2139 H 1 LIG1 0.0646 44 H -2.4550 6.7981 -9.3859 H 1 LIG1 0.0640 45 H -3.9044 1.8087 -1.9082 H 1 LIG1 0.0673 46 H -2.4287 5.3741 -11.6522 H 1 LIG1 0.0807 47 H -3.6683 1.4613 0.3424 H 1 LIG1 0.0477 48 H -3.8839 -0.2084 -0.4398 H 1 LIG1 0.0477 49 H 0.1477 1.1394 -0.4627 H 1 LIG1 0.0477 50 H -1.0445 2.3017 0.3587 H 1 LIG1 0.0477 51 H -2.5824 -1.3212 1.3343 H 1 LIG1 0.0456 52 H -3.8658 -0.2341 2.1210 H 1 LIG1 0.0456 53 H 0.2014 1.0075 2.1005 H 1 LIG1 0.0456 54 H -0.3051 -0.5856 1.2920 H 1 LIG1 0.0456 55 H -2.7521 -1.2081 4.9664 H 1 LIG1 0.0405 56 H -3.4457 -1.3340 3.2337 H 1 LIG1 0.0405 57 H -3.5941 0.2492 4.1783 H 1 LIG1 0.0405 58 H -0.7941 0.2000 5.3659 H 1 LIG1 0.0405 59 H -1.6461 1.6470 4.5416 H 1 LIG1 0.0405 60 H -0.0001 1.0688 3.9277 H 1 LIG1 0.0405 61 H -6.1328 2.1140 -5.2947 H 1 LIG1 0.0660 62 H -5.6949 0.8683 -3.9699 H 1 LIG1 0.0660 63 H -4.9529 0.7250 -5.6579 H 1 LIG1 0.0660 64 H -2.2828 2.8168 -11.0007 H 1 LIG1 0.1668 65 H -3.1111 9.6220 -5.8171 H 1 LIG1 0.1453 66 H -1.6831 10.2778 -6.8398 H 1 LIG1 0.1453 67 H -2.4182 6.9545 -7.0219 H 1 LIG1 0.1536 68 H -2.0808 0.4826 -6.6980 H 1 LIG1 0.1551 @BOND 1 1 3 ar 2 1 5 ar 3 1 39 1 4 2 4 ar 5 2 11 ar 6 2 40 1 7 3 12 ar 8 3 41 1 9 4 13 ar 10 4 42 1 11 5 15 ar 12 5 43 1 13 6 8 ar 14 6 9 ar 15 6 44 1 16 7 11 ar 17 7 14 ar 18 7 45 1 19 8 29 ar 20 8 46 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 30 1 27 12 33 1 28 13 14 ar 29 13 34 1 30 14 37 1 31 15 38 1 32 16 27 ar 33 16 29 ar 34 17 28 ar 35 17 33 1 36 18 27 ar 37 18 28 ar 38 18 34 1 39 19 32 am 40 19 36 2 41 20 22 1 42 20 30 1 43 20 47 1 44 20 48 1 45 21 23 1 46 21 30 1 47 21 49 1 48 21 50 1 49 22 31 1 50 22 51 1 51 22 52 1 52 23 31 1 53 23 53 1 54 23 54 1 55 24 35 1 56 24 55 1 57 24 56 1 58 24 57 1 59 25 35 1 60 25 58 1 61 25 59 1 62 25 60 1 63 26 37 1 64 26 61 1 65 26 62 1 66 26 63 1 67 29 64 1 68 31 35 1 69 32 65 1 70 32 66 1 71 33 67 1 72 34 68 1 @MOLECULE 1_47 68 72 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -0.1995 0.2306 -11.1262 C.ar 1 LIG1 -0.0573 2 C 2.4702 -2.0177 -2.3404 C.ar 1 LIG1 -0.0387 3 C 0.9781 0.1776 -10.3807 C.ar 1 LIG1 -0.0396 4 C 2.5786 -1.8301 -3.7184 C.ar 1 LIG1 -0.0351 5 C -0.2056 -0.2019 -12.4523 C.ar 1 LIG1 -0.0256 6 C 6.1739 -0.3906 -8.8373 C.ar 1 LIG1 -0.0318 7 C 0.3310 -0.8951 -2.3558 C.ar 1 LIG1 0.0029 8 C 7.0588 -0.4843 -7.7841 C.ar 1 LIG1 0.0042 9 C 4.8646 -0.5205 -8.3072 C.ar 1 LIG1 0.0588 10 C 2.1438 -0.7405 -12.2874 C.ar 1 LIG1 0.0927 11 C 1.3464 -1.5502 -1.6591 C.ar 1 LIG1 0.0334 12 C 2.1498 -0.3080 -10.9612 C.ar 1 LIG1 0.0474 13 C 1.5631 -1.1750 -4.4150 C.ar 1 LIG1 0.0759 14 C 0.4393 -0.7074 -3.7337 C.ar 1 LIG1 0.1429 15 C 0.9661 -0.6874 -13.0329 C.ar 1 LIG1 0.1373 16 C 4.9983 -0.6898 -6.9345 C.ar 1 LIG1 0.1451 17 C 3.5654 -0.5171 -8.8128 C.ar 1 LIG1 0.1373 18 C 2.8004 -0.8297 -6.6541 C.ar 1 LIG1 0.2232 19 C 3.3536 -1.2521 -12.9194 C.cat 1 LIG1 0.2461 20 C 1.8565 -2.8991 0.3622 C.3 1 LIG1 0.0263 21 C 0.8901 -0.6540 0.6327 C.3 1 LIG1 0.0263 22 C 3.0955 -2.4305 1.1397 C.3 1 LIG1 0.0297 23 C 2.1455 -0.2097 1.3892 C.3 1 LIG1 0.0297 24 C 4.7401 -2.1021 3.0052 C.3 1 LIG1 0.0021 25 C 3.5356 -0.2371 3.9378 C.3 1 LIG1 0.0021 26 C -0.4588 1.3512 -4.5156 C.3 1 LIG1 0.0789 27 N 4.0033 -0.8508 -6.0448 N.ar 1 LIG1 -0.1963 28 N 2.5205 -0.6748 -7.9678 N.ar 1 LIG1 -0.1984 29 N 6.3343 -0.6650 -6.6339 N.ar 1 LIG1 -0.3456 30 N 1.2382 -1.7388 -0.2873 N.pl3 1 LIG1 -0.3273 31 N 2.7457 -1.3589 2.0835 N.3 1 LIG1 -0.2378 32 N 3.6014 -2.6170 -12.8261 N.am 1 LIG1 -0.3252 33 N 3.3304 -0.3519 -10.1899 N.pl3 1 LIG1 -0.2981 34 N 1.6863 -0.9906 -5.8096 N.pl3 1 LIG1 -0.2806 35 N 3.9108 -0.9350 2.7107 N.3 1 LIG1 -0.2464 36 O 4.1443 -0.4953 -13.5060 O.2 1 LIG1 -0.2703 37 O -0.5640 -0.0659 -4.3968 O.3 1 LIG1 -0.4932 38 F 0.9474 -1.1000 -14.3084 F 1 LIG1 -0.2046 39 H -1.1248 0.6140 -10.6677 H 1 LIG1 0.0619 40 H 3.2721 -2.5350 -1.7903 H 1 LIG1 0.0637 41 H 0.9828 0.5192 -9.3335 H 1 LIG1 0.0636 42 H 3.4661 -2.1993 -4.2564 H 1 LIG1 0.0638 43 H -1.1356 -0.1601 -13.0410 H 1 LIG1 0.0646 44 H 6.4358 -0.2420 -9.8968 H 1 LIG1 0.0640 45 H -0.5565 -0.5260 -1.8178 H 1 LIG1 0.0673 46 H 8.1564 -0.4244 -7.8544 H 1 LIG1 0.0807 47 H 1.1139 -3.4029 1.0653 H 1 LIG1 0.0477 48 H 2.1662 -3.6599 -0.4283 H 1 LIG1 0.0477 49 H 0.4433 0.2235 0.0583 H 1 LIG1 0.0477 50 H 0.1125 -1.0268 1.3784 H 1 LIG1 0.0477 51 H 3.8964 -2.0662 0.4149 H 1 LIG1 0.0456 52 H 3.5021 -3.3142 1.7341 H 1 LIG1 0.0456 53 H 1.8842 0.6094 2.1378 H 1 LIG1 0.0456 54 H 2.8996 0.2058 0.6420 H 1 LIG1 0.0456 55 H 5.7000 -1.7666 3.5205 H 1 LIG1 0.0405 56 H 4.9840 -2.6655 2.0446 H 1 LIG1 0.0405 57 H 4.1679 -2.8031 3.6986 H 1 LIG1 0.0405 58 H 4.4754 0.1223 4.4737 H 1 LIG1 0.0405 59 H 2.9340 -0.9278 4.6165 H 1 LIG1 0.0405 60 H 2.8874 0.6628 3.6739 H 1 LIG1 0.0405 61 H -1.3589 1.7529 -5.0884 H 1 LIG1 0.0660 62 H 0.5074 1.6317 -5.0516 H 1 LIG1 0.0660 63 H -0.4404 1.8142 -3.4740 H 1 LIG1 0.0660 64 H 6.7536 -0.7716 -5.6416 H 1 LIG1 0.1668 65 H 2.9000 -3.2604 -12.3106 H 1 LIG1 0.1453 66 H 4.4958 -3.0362 -13.2690 H 1 LIG1 0.1453 67 H 4.2346 -0.2354 -10.7735 H 1 LIG1 0.1536 68 H 0.7380 -0.9687 -6.3312 H 1 LIG1 0.1551 @BOND 1 1 3 ar 2 1 5 ar 3 1 39 1 4 2 4 ar 5 2 11 ar 6 2 40 1 7 3 12 ar 8 3 41 1 9 4 13 ar 10 4 42 1 11 5 15 ar 12 5 43 1 13 6 8 ar 14 6 9 ar 15 6 44 1 16 7 11 ar 17 7 14 ar 18 7 45 1 19 8 29 ar 20 8 46 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 30 1 27 12 33 1 28 13 14 ar 29 13 34 1 30 14 37 1 31 15 38 1 32 16 27 ar 33 16 29 ar 34 17 28 ar 35 17 33 1 36 18 27 ar 37 18 28 ar 38 18 34 1 39 19 32 am 40 19 36 2 41 20 22 1 42 20 30 1 43 20 47 1 44 20 48 1 45 21 23 1 46 21 30 1 47 21 49 1 48 21 50 1 49 22 31 1 50 22 51 1 51 22 52 1 52 23 31 1 53 23 53 1 54 23 54 1 55 24 35 1 56 24 55 1 57 24 56 1 58 24 57 1 59 25 35 1 60 25 58 1 61 25 59 1 62 25 60 1 63 26 37 1 64 26 61 1 65 26 62 1 66 26 63 1 67 29 64 1 68 31 35 1 69 32 65 1 70 32 66 1 71 33 67 1 72 34 68 1 @MOLECULE 1_48 68 72 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -0.1995 0.2306 -11.1262 C.ar 1 LIG1 -0.0573 2 C 2.4702 -2.0177 -2.3404 C.ar 1 LIG1 -0.0387 3 C 0.9781 0.1776 -10.3807 C.ar 1 LIG1 -0.0396 4 C 2.5786 -1.8301 -3.7184 C.ar 1 LIG1 -0.0351 5 C -0.2056 -0.2019 -12.4523 C.ar 1 LIG1 -0.0256 6 C 6.1739 -0.3906 -8.8373 C.ar 1 LIG1 -0.0318 7 C 0.3310 -0.8951 -2.3558 C.ar 1 LIG1 0.0029 8 C 7.0588 -0.4843 -7.7841 C.ar 1 LIG1 0.0042 9 C 4.8646 -0.5205 -8.3072 C.ar 1 LIG1 0.0588 10 C 2.1438 -0.7405 -12.2874 C.ar 1 LIG1 0.0927 11 C 1.3464 -1.5502 -1.6591 C.ar 1 LIG1 0.0334 12 C 2.1498 -0.3080 -10.9612 C.ar 1 LIG1 0.0474 13 C 1.5631 -1.1750 -4.4150 C.ar 1 LIG1 0.0759 14 C 0.4393 -0.7074 -3.7337 C.ar 1 LIG1 0.1429 15 C 0.9661 -0.6874 -13.0329 C.ar 1 LIG1 0.1373 16 C 4.9983 -0.6898 -6.9345 C.ar 1 LIG1 0.1451 17 C 3.5654 -0.5171 -8.8128 C.ar 1 LIG1 0.1373 18 C 2.8004 -0.8297 -6.6541 C.ar 1 LIG1 0.2232 19 C 3.3536 -1.2521 -12.9194 C.cat 1 LIG1 0.2461 20 C 0.5029 -0.7822 0.5464 C.3 1 LIG1 0.0263 21 C 1.4634 -3.0376 0.3504 C.3 1 LIG1 0.0263 22 C -0.8308 -1.4158 0.9695 C.3 1 LIG1 0.0297 23 C 0.1163 -3.6418 0.7575 C.3 1 LIG1 0.0297 24 C -2.7355 -2.1975 2.4025 C.3 1 LIG1 0.0021 25 C -1.6497 -4.2692 2.9747 C.3 1 LIG1 0.0021 26 C -0.4588 1.3512 -4.5156 C.3 1 LIG1 0.0789 27 N 4.0033 -0.8508 -6.0448 N.ar 1 LIG1 -0.1963 28 N 2.5205 -0.6748 -7.9678 N.ar 1 LIG1 -0.1984 29 N 6.3343 -0.6650 -6.6339 N.ar 1 LIG1 -0.3456 30 N 1.2382 -1.7388 -0.2873 N.pl3 1 LIG1 -0.3273 31 N -0.6078 -2.7084 1.6336 N.3 1 LIG1 -0.2378 32 N 3.6014 -2.6170 -12.8261 N.am 1 LIG1 -0.3252 33 N 3.3304 -0.3519 -10.1899 N.pl3 1 LIG1 -0.2981 34 N 1.6863 -0.9906 -5.8096 N.pl3 1 LIG1 -0.2806 35 N -1.8463 -3.2602 1.9371 N.3 1 LIG1 -0.2464 36 O 4.1443 -0.4953 -13.5060 O.2 1 LIG1 -0.2703 37 O -0.5640 -0.0659 -4.3968 O.3 1 LIG1 -0.4932 38 F 0.9474 -1.1000 -14.3084 F 1 LIG1 -0.2046 39 H -1.1248 0.6140 -10.6677 H 1 LIG1 0.0619 40 H 3.2721 -2.5350 -1.7903 H 1 LIG1 0.0637 41 H 0.9828 0.5192 -9.3335 H 1 LIG1 0.0636 42 H 3.4661 -2.1993 -4.2564 H 1 LIG1 0.0638 43 H -1.1356 -0.1601 -13.0410 H 1 LIG1 0.0646 44 H 6.4358 -0.2420 -9.8968 H 1 LIG1 0.0640 45 H -0.5565 -0.5260 -1.8178 H 1 LIG1 0.0673 46 H 8.1564 -0.4244 -7.8544 H 1 LIG1 0.0807 47 H 1.1177 -0.5012 1.4644 H 1 LIG1 0.0477 48 H 0.3025 0.1691 -0.0491 H 1 LIG1 0.0477 49 H 2.0117 -3.7382 -0.3624 H 1 LIG1 0.0477 50 H 2.1088 -2.8949 1.2792 H 1 LIG1 0.0477 51 H -1.5028 -1.5554 0.0592 H 1 LIG1 0.0456 52 H -1.3426 -0.7154 1.7092 H 1 LIG1 0.0456 53 H 0.2765 -4.6369 1.2900 H 1 LIG1 0.0456 54 H -0.5049 -3.8257 -0.1805 H 1 LIG1 0.0456 55 H -3.7560 -2.6385 2.6549 H 1 LIG1 0.0405 56 H -2.8405 -1.3921 1.6025 H 1 LIG1 0.0405 57 H -2.2917 -1.7204 3.3379 H 1 LIG1 0.0405 58 H -2.6529 -4.7392 3.2434 H 1 LIG1 0.0405 59 H -1.1745 -3.7986 3.8979 H 1 LIG1 0.0405 60 H -0.9496 -5.0788 2.5823 H 1 LIG1 0.0405 61 H -1.3589 1.7529 -5.0884 H 1 LIG1 0.0660 62 H 0.5074 1.6317 -5.0516 H 1 LIG1 0.0660 63 H -0.4404 1.8142 -3.4740 H 1 LIG1 0.0660 64 H 6.7536 -0.7716 -5.6416 H 1 LIG1 0.1668 65 H 2.9000 -3.2604 -12.3106 H 1 LIG1 0.1453 66 H 4.4958 -3.0362 -13.2690 H 1 LIG1 0.1453 67 H 4.2346 -0.2354 -10.7735 H 1 LIG1 0.1536 68 H 0.7380 -0.9687 -6.3312 H 1 LIG1 0.1551 @BOND 1 1 3 ar 2 1 5 ar 3 1 39 1 4 2 4 ar 5 2 11 ar 6 2 40 1 7 3 12 ar 8 3 41 1 9 4 13 ar 10 4 42 1 11 5 15 ar 12 5 43 1 13 6 8 ar 14 6 9 ar 15 6 44 1 16 7 11 ar 17 7 14 ar 18 7 45 1 19 8 29 ar 20 8 46 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 30 1 27 12 33 1 28 13 14 ar 29 13 34 1 30 14 37 1 31 15 38 1 32 16 27 ar 33 16 29 ar 34 17 28 ar 35 17 33 1 36 18 27 ar 37 18 28 ar 38 18 34 1 39 19 32 am 40 19 36 2 41 20 22 1 42 20 30 1 43 20 47 1 44 20 48 1 45 21 23 1 46 21 30 1 47 21 49 1 48 21 50 1 49 22 31 1 50 22 51 1 51 22 52 1 52 23 31 1 53 23 53 1 54 23 54 1 55 24 35 1 56 24 55 1 57 24 56 1 58 24 57 1 59 25 35 1 60 25 58 1 61 25 59 1 62 25 60 1 63 26 37 1 64 26 61 1 65 26 62 1 66 26 63 1 67 29 64 1 68 31 35 1 69 32 65 1 70 32 66 1 71 33 67 1 72 34 68 1 @MOLECULE 1_49 68 72 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C 0.3742 1.3249 -10.9305 C.ar 1 LIG1 -0.0573 2 C 2.4702 -2.0177 -2.3404 C.ar 1 LIG1 -0.0387 3 C 0.9931 0.2044 -10.3765 C.ar 1 LIG1 -0.0396 4 C 2.5786 -1.8301 -3.7184 C.ar 1 LIG1 -0.0351 5 C 0.9090 1.9249 -12.0706 C.ar 1 LIG1 -0.0256 6 C 4.2517 -4.0744 -9.4939 C.ar 1 LIG1 -0.0318 7 C 0.3310 -0.8951 -2.3558 C.ar 1 LIG1 0.0029 8 C 4.6906 -5.0213 -8.5929 C.ar 1 LIG1 0.0042 9 C 3.5175 -3.1023 -8.7674 C.ar 1 LIG1 0.0588 10 C 2.6817 0.2837 -12.1026 C.ar 1 LIG1 0.0927 11 C 1.3464 -1.5502 -1.6591 C.ar 1 LIG1 0.0334 12 C 2.1469 -0.3163 -10.9626 C.ar 1 LIG1 0.0474 13 C 1.5631 -1.1750 -4.4150 C.ar 1 LIG1 0.0759 14 C 0.4393 -0.7074 -3.7337 C.ar 1 LIG1 0.1429 15 C 2.0628 1.4043 -12.6566 C.ar 1 LIG1 0.1373 16 C 3.5351 -3.4941 -7.4344 C.ar 1 LIG1 0.1451 17 C 2.8304 -1.9260 -9.0639 C.ar 1 LIG1 0.1373 18 C 2.3270 -1.7372 -6.8158 C.ar 1 LIG1 0.2232 19 C 3.8863 -0.2390 -12.7355 C.cat 1 LIG1 0.2461 20 C 0.5029 -0.7822 0.5464 C.3 1 LIG1 0.0263 21 C 1.4634 -3.0376 0.3504 C.3 1 LIG1 0.0263 22 C -0.8308 -1.4158 0.9695 C.3 1 LIG1 0.0297 23 C 0.1163 -3.6418 0.7575 C.3 1 LIG1 0.0297 24 C -2.7355 -2.1975 2.4025 C.3 1 LIG1 0.0021 25 C -1.6497 -4.2692 2.9747 C.3 1 LIG1 0.0021 26 C -1.6221 -0.8735 -4.9079 C.3 1 LIG1 0.0789 27 N 2.9575 -2.8551 -6.4021 N.ar 1 LIG1 -0.1963 28 N 2.2273 -1.2367 -8.0679 N.ar 1 LIG1 -0.1984 29 N 4.2506 -4.6586 -7.3458 N.ar 1 LIG1 -0.3456 30 N 1.2382 -1.7388 -0.2873 N.pl3 1 LIG1 -0.3273 31 N -0.6078 -2.7084 1.6336 N.3 1 LIG1 -0.2378 32 N 5.1096 0.2628 -12.3055 N.am 1 LIG1 -0.3252 33 N 2.7579 -1.4495 -10.3855 N.pl3 1 LIG1 -0.2981 34 N 1.6863 -0.9906 -5.8096 N.pl3 1 LIG1 -0.2806 35 N -1.8463 -3.2602 1.9371 N.3 1 LIG1 -0.2464 36 O 3.8235 -1.0894 -13.6383 O.2 1 LIG1 -0.2703 37 O -0.5640 -0.0659 -4.3968 O.3 1 LIG1 -0.4932 38 F 2.5671 1.9901 -13.7521 F 1 LIG1 -0.2046 39 H -0.5369 1.7360 -10.4677 H 1 LIG1 0.0619 40 H 3.2721 -2.5350 -1.7903 H 1 LIG1 0.0637 41 H 0.5708 -0.2693 -9.4762 H 1 LIG1 0.0636 42 H 3.4661 -2.1993 -4.2564 H 1 LIG1 0.0638 43 H 0.4202 2.8098 -12.5081 H 1 LIG1 0.0646 44 H 4.4373 -4.0731 -10.5796 H 1 LIG1 0.0640 45 H -0.5565 -0.5260 -1.8178 H 1 LIG1 0.0673 46 H 5.2902 -5.9136 -8.8330 H 1 LIG1 0.0807 47 H 1.1177 -0.5012 1.4644 H 1 LIG1 0.0477 48 H 0.3025 0.1691 -0.0491 H 1 LIG1 0.0477 49 H 2.0117 -3.7382 -0.3624 H 1 LIG1 0.0477 50 H 2.1088 -2.8949 1.2792 H 1 LIG1 0.0477 51 H -1.5028 -1.5554 0.0592 H 1 LIG1 0.0456 52 H -1.3426 -0.7154 1.7092 H 1 LIG1 0.0456 53 H 0.2765 -4.6369 1.2900 H 1 LIG1 0.0456 54 H -0.5049 -3.8257 -0.1805 H 1 LIG1 0.0456 55 H -3.7560 -2.6385 2.6549 H 1 LIG1 0.0405 56 H -2.8405 -1.3921 1.6025 H 1 LIG1 0.0405 57 H -2.2917 -1.7204 3.3379 H 1 LIG1 0.0405 58 H -2.6529 -4.7392 3.2434 H 1 LIG1 0.0405 59 H -1.1745 -3.7986 3.8979 H 1 LIG1 0.0405 60 H -0.9496 -5.0788 2.5823 H 1 LIG1 0.0405 61 H -2.3859 -0.2112 -5.4348 H 1 LIG1 0.0660 62 H -2.1196 -1.4538 -4.0621 H 1 LIG1 0.0660 63 H -1.1954 -1.6211 -5.6553 H 1 LIG1 0.0660 64 H 4.4396 -5.2079 -6.4323 H 1 LIG1 0.1668 65 H 5.1437 1.0038 -11.5171 H 1 LIG1 0.1453 66 H 6.0279 -0.0875 -12.7591 H 1 LIG1 0.1453 67 H 3.2731 -2.0767 -11.1017 H 1 LIG1 0.1536 68 H 1.1909 -0.1008 -6.1765 H 1 LIG1 0.1551 @BOND 1 1 3 ar 2 1 5 ar 3 1 39 1 4 2 4 ar 5 2 11 ar 6 2 40 1 7 3 12 ar 8 3 41 1 9 4 13 ar 10 4 42 1 11 5 15 ar 12 5 43 1 13 6 8 ar 14 6 9 ar 15 6 44 1 16 7 11 ar 17 7 14 ar 18 7 45 1 19 8 29 ar 20 8 46 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 30 1 27 12 33 1 28 13 14 ar 29 13 34 1 30 14 37 1 31 15 38 1 32 16 27 ar 33 16 29 ar 34 17 28 ar 35 17 33 1 36 18 27 ar 37 18 28 ar 38 18 34 1 39 19 32 am 40 19 36 2 41 20 22 1 42 20 30 1 43 20 47 1 44 20 48 1 45 21 23 1 46 21 30 1 47 21 49 1 48 21 50 1 49 22 31 1 50 22 51 1 51 22 52 1 52 23 31 1 53 23 53 1 54 23 54 1 55 24 35 1 56 24 55 1 57 24 56 1 58 24 57 1 59 25 35 1 60 25 58 1 61 25 59 1 62 25 60 1 63 26 37 1 64 26 61 1 65 26 62 1 66 26 63 1 67 29 64 1 68 31 35 1 69 32 65 1 70 32 66 1 71 33 67 1 72 34 68 1 @MOLECULE 1_50 68 72 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -0.1426 -0.9992 -11.2833 C.ar 1 LIG1 -0.0573 2 C 2.4702 -2.0177 -2.3404 C.ar 1 LIG1 -0.0387 3 C 1.0348 -1.0301 -10.5361 C.ar 1 LIG1 -0.0396 4 C 2.5786 -1.8301 -3.7184 C.ar 1 LIG1 -0.0351 5 C -0.2049 -0.2463 -12.4559 C.ar 1 LIG1 -0.0256 6 C 6.1739 -0.3906 -8.8373 C.ar 1 LIG1 -0.0318 7 C 0.3310 -0.8951 -2.3558 C.ar 1 LIG1 0.0029 8 C 7.0588 -0.4843 -7.7841 C.ar 1 LIG1 0.0042 9 C 4.8646 -0.5205 -8.3072 C.ar 1 LIG1 0.0588 10 C 2.0875 0.4451 -12.1338 C.ar 1 LIG1 0.0927 11 C 1.3464 -1.5502 -1.6591 C.ar 1 LIG1 0.0334 12 C 2.1498 -0.3080 -10.9612 C.ar 1 LIG1 0.0474 13 C 1.5631 -1.1750 -4.4150 C.ar 1 LIG1 0.0759 14 C 0.4393 -0.7074 -3.7337 C.ar 1 LIG1 0.1429 15 C 0.9102 0.4759 -12.8811 C.ar 1 LIG1 0.1373 16 C 4.9983 -0.6898 -6.9345 C.ar 1 LIG1 0.1451 17 C 3.5654 -0.5171 -8.8128 C.ar 1 LIG1 0.1373 18 C 2.8004 -0.8297 -6.6541 C.ar 1 LIG1 0.2232 19 C 3.2373 1.2094 -12.6013 C.cat 1 LIG1 0.2461 20 C 1.8565 -2.8991 0.3622 C.3 1 LIG1 0.0263 21 C 0.8901 -0.6540 0.6327 C.3 1 LIG1 0.0263 22 C 3.0955 -2.4305 1.1397 C.3 1 LIG1 0.0297 23 C 2.1455 -0.2097 1.3892 C.3 1 LIG1 0.0297 24 C 4.7401 -2.1021 3.0052 C.3 1 LIG1 0.0021 25 C 3.5356 -0.2371 3.9378 C.3 1 LIG1 0.0021 26 C -0.4588 1.3512 -4.5156 C.3 1 LIG1 0.0789 27 N 4.0033 -0.8508 -6.0448 N.ar 1 LIG1 -0.1963 28 N 2.5205 -0.6748 -7.9678 N.ar 1 LIG1 -0.1984 29 N 6.3343 -0.6650 -6.6339 N.ar 1 LIG1 -0.3456 30 N 1.2382 -1.7388 -0.2873 N.pl3 1 LIG1 -0.3273 31 N 2.7457 -1.3589 2.0835 N.3 1 LIG1 -0.2378 32 N 3.3601 2.5225 -12.1612 N.am 1 LIG1 -0.3252 33 N 3.3304 -0.3519 -10.1899 N.pl3 1 LIG1 -0.2981 34 N 1.6863 -0.9906 -5.8096 N.pl3 1 LIG1 -0.2806 35 N 3.9108 -0.9350 2.7107 N.3 1 LIG1 -0.2464 36 O 4.0691 0.7129 -13.3783 O.2 1 LIG1 -0.2703 37 O -0.5640 -0.0659 -4.3968 O.3 1 LIG1 -0.4932 38 F 0.8375 1.1959 -14.0097 F 1 LIG1 -0.2046 39 H -1.0232 -1.5693 -10.9474 H 1 LIG1 0.0619 40 H 3.2721 -2.5350 -1.7903 H 1 LIG1 0.0637 41 H 1.0840 -1.6248 -9.6103 H 1 LIG1 0.0636 42 H 3.4661 -2.1993 -4.2564 H 1 LIG1 0.0638 43 H -1.1346 -0.2220 -13.0461 H 1 LIG1 0.0646 44 H 6.4358 -0.2420 -9.8968 H 1 LIG1 0.0640 45 H -0.5565 -0.5260 -1.8178 H 1 LIG1 0.0673 46 H 8.1564 -0.4244 -7.8544 H 1 LIG1 0.0807 47 H 1.1139 -3.4029 1.0653 H 1 LIG1 0.0477 48 H 2.1662 -3.6599 -0.4283 H 1 LIG1 0.0477 49 H 0.4433 0.2235 0.0583 H 1 LIG1 0.0477 50 H 0.1125 -1.0268 1.3784 H 1 LIG1 0.0477 51 H 3.8964 -2.0662 0.4149 H 1 LIG1 0.0456 52 H 3.5021 -3.3142 1.7341 H 1 LIG1 0.0456 53 H 1.8842 0.6094 2.1378 H 1 LIG1 0.0456 54 H 2.8996 0.2058 0.6420 H 1 LIG1 0.0456 55 H 5.7000 -1.7666 3.5205 H 1 LIG1 0.0405 56 H 4.9840 -2.6655 2.0446 H 1 LIG1 0.0405 57 H 4.1679 -2.8031 3.6986 H 1 LIG1 0.0405 58 H 4.4754 0.1223 4.4737 H 1 LIG1 0.0405 59 H 2.9340 -0.9278 4.6165 H 1 LIG1 0.0405 60 H 2.8874 0.6628 3.6739 H 1 LIG1 0.0405 61 H -1.3589 1.7529 -5.0884 H 1 LIG1 0.0660 62 H 0.5074 1.6317 -5.0516 H 1 LIG1 0.0660 63 H -0.4404 1.8142 -3.4740 H 1 LIG1 0.0660 64 H 6.7536 -0.7716 -5.6416 H 1 LIG1 0.1668 65 H 2.6246 2.9373 -11.4839 H 1 LIG1 0.1453 66 H 4.1912 3.1300 -12.4959 H 1 LIG1 0.1453 67 H 4.2346 -0.2354 -10.7735 H 1 LIG1 0.1536 68 H 0.7380 -0.9687 -6.3312 H 1 LIG1 0.1551 @BOND 1 1 3 ar 2 1 5 ar 3 1 39 1 4 2 4 ar 5 2 11 ar 6 2 40 1 7 3 12 ar 8 3 41 1 9 4 13 ar 10 4 42 1 11 5 15 ar 12 5 43 1 13 6 8 ar 14 6 9 ar 15 6 44 1 16 7 11 ar 17 7 14 ar 18 7 45 1 19 8 29 ar 20 8 46 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 30 1 27 12 33 1 28 13 14 ar 29 13 34 1 30 14 37 1 31 15 38 1 32 16 27 ar 33 16 29 ar 34 17 28 ar 35 17 33 1 36 18 27 ar 37 18 28 ar 38 18 34 1 39 19 32 am 40 19 36 2 41 20 22 1 42 20 30 1 43 20 47 1 44 20 48 1 45 21 23 1 46 21 30 1 47 21 49 1 48 21 50 1 49 22 31 1 50 22 51 1 51 22 52 1 52 23 31 1 53 23 53 1 54 23 54 1 55 24 35 1 56 24 55 1 57 24 56 1 58 24 57 1 59 25 35 1 60 25 58 1 61 25 59 1 62 25 60 1 63 26 37 1 64 26 61 1 65 26 62 1 66 26 63 1 67 29 64 1 68 31 35 1 69 32 65 1 70 32 66 1 71 33 67 1 72 34 68 1 @MOLECULE 2_1 62 65 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -0.0913 5.2443 5.8076 C.ar 1 LIG1 -0.0573 2 C 0.0531 4.5614 4.6000 C.ar 1 LIG1 -0.0396 3 C -5.1827 4.1692 5.1306 C.ar 1 LIG1 -0.0369 4 C -5.7807 4.1671 3.8705 C.ar 1 LIG1 -0.0164 5 C 0.8737 5.1083 6.8055 C.ar 1 LIG1 -0.0256 6 C 1.9927 1.5647 0.4814 C.ar 1 LIG1 -0.0318 7 C -3.2822 2.9793 4.2308 C.ar 1 LIG1 -0.0156 8 C 1.7112 0.9101 -0.6990 C.ar 1 LIG1 0.0042 9 C 0.7556 1.9065 1.0852 C.ar 1 LIG1 0.0588 10 C 2.1275 3.6062 5.3883 C.ar 1 LIG1 0.0927 11 C -3.9334 3.5754 5.3108 C.ar 1 LIG1 0.0355 12 C 1.1625 3.7423 4.3903 C.ar 1 LIG1 0.0474 13 C -3.8802 2.9772 2.9707 C.ar 1 LIG1 0.0775 14 C -5.1295 3.5711 2.7905 C.ar 1 LIG1 0.1413 15 C 1.9831 4.2891 6.5959 C.ar 1 LIG1 0.1373 16 C -0.2479 1.4427 0.2435 C.ar 1 LIG1 0.1451 17 C 0.3449 2.5556 2.2486 C.ar 1 LIG1 0.1373 18 C -1.8422 2.1996 1.5904 C.ar 1 LIG1 0.2232 19 C 3.2965 2.7568 5.1963 C.cat 1 LIG1 0.2461 20 C -3.8320 4.1222 7.7675 C.cat 1 LIG1 0.2624 21 C -2.2677 6.1744 9.4327 C.3 1 LIG1 -0.0429 22 C -2.4967 4.5576 11.1950 C.3 1 LIG1 -0.0429 23 C -5.4519 4.6891 0.7164 C.3 1 LIG1 0.0789 24 C -2.8604 3.9052 8.9114 C.3 1 LIG1 0.0458 25 N -1.5737 1.5560 0.4362 N.ar 1 LIG1 -0.1963 26 N -0.9767 2.7016 2.4999 N.ar 1 LIG1 -0.1984 27 N 0.3481 0.8409 -0.8329 N.ar 1 LIG1 -0.3456 28 N 3.1945 1.4242 5.5792 N.am 1 LIG1 -0.3252 29 N 1.2886 3.0595 3.1621 N.pl3 1 LIG1 -0.2981 30 N -3.2126 2.3730 1.8905 N.pl3 1 LIG1 -0.2806 31 N -3.3357 3.5776 6.5715 N.am 1 LIG1 -0.2811 32 N -2.9883 4.9709 9.8727 N.4 1 LIG1 0.2375 33 O 4.3520 3.2094 4.7238 O.2 1 LIG1 -0.2703 34 O -4.9056 4.6959 7.9213 O.2 1 LIG1 -0.2696 35 O -5.7308 3.5795 1.5673 O.3 1 LIG1 -0.4933 36 F 2.9036 4.1665 7.5629 F 1 LIG1 -0.2046 37 H -0.9674 5.8910 5.9732 H 1 LIG1 0.0619 38 H -0.7089 4.6689 3.8119 H 1 LIG1 0.0636 39 H -5.6970 4.6398 5.9835 H 1 LIG1 0.0637 40 H -6.7672 4.6361 3.7282 H 1 LIG1 0.0655 41 H 0.7597 5.6478 7.7591 H 1 LIG1 0.0646 42 H 2.9953 1.7825 0.8823 H 1 LIG1 0.0640 43 H -2.2958 2.5103 4.3731 H 1 LIG1 0.0656 44 H 2.4520 0.5121 -1.4104 H 1 LIG1 0.0807 45 H -2.3883 6.9967 10.2130 H 1 LIG1 0.0778 46 H -2.6658 6.5261 8.4240 H 1 LIG1 0.0778 47 H -1.1609 5.9271 9.3168 H 1 LIG1 0.0778 48 H -2.6116 5.4209 11.9306 H 1 LIG1 0.0778 49 H -1.4042 4.2389 11.1280 H 1 LIG1 0.0778 50 H -3.1094 3.6689 11.5616 H 1 LIG1 0.0778 51 H -6.0167 4.5665 -0.2663 H 1 LIG1 0.0660 52 H -4.3313 4.7646 0.5208 H 1 LIG1 0.0660 53 H -5.7938 5.6488 1.2279 H 1 LIG1 0.0660 54 H -1.7921 3.8579 8.5164 H 1 LIG1 0.0913 55 H -3.1047 2.9155 9.4216 H 1 LIG1 0.0913 56 H -0.1759 0.3816 -1.6613 H 1 LIG1 0.1668 57 H 2.2658 1.0484 5.9891 H 1 LIG1 0.1453 58 H 4.0438 0.7624 5.4675 H 1 LIG1 0.1453 59 H 2.3151 2.8897 2.8635 H 1 LIG1 0.1536 60 H -3.8779 1.9602 1.1430 H 1 LIG1 0.1551 61 H -2.3669 3.0991 6.6362 H 1 LIG1 0.1550 62 H -4.0791 5.2123 9.9526 H 1 LIG1 0.2033 @BOND 1 1 2 ar 2 1 5 ar 3 1 37 1 4 2 12 ar 5 2 38 1 6 3 4 ar 7 3 11 ar 8 3 39 1 9 4 14 ar 10 4 40 1 11 5 15 ar 12 5 41 1 13 6 8 ar 14 6 9 ar 15 6 42 1 16 7 11 ar 17 7 13 ar 18 7 43 1 19 8 27 ar 20 8 44 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 31 1 27 12 29 1 28 13 14 ar 29 13 30 1 30 14 35 1 31 15 36 1 32 16 25 ar 33 16 27 ar 34 17 26 ar 35 17 29 1 36 18 25 ar 37 18 26 ar 38 18 30 1 39 19 28 am 40 19 33 2 41 20 24 1 42 20 31 am 43 20 34 2 44 21 32 1 45 21 45 1 46 21 46 1 47 21 47 1 48 22 32 1 49 22 48 1 50 22 49 1 51 22 50 1 52 23 35 1 53 23 51 1 54 23 52 1 55 23 53 1 56 24 32 1 57 24 54 1 58 24 55 1 59 27 56 1 60 28 57 1 61 28 58 1 62 29 59 1 63 30 60 1 64 31 61 1 65 32 62 1 @MOLECULE 2_2 62 65 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -0.0953 4.1594 6.4104 C.ar 1 LIG1 -0.0573 2 C 0.0479 3.4958 5.1919 C.ar 1 LIG1 -0.0396 3 C -5.1829 4.1941 5.1165 C.ar 1 LIG1 -0.0369 4 C -5.7868 3.1301 4.4468 C.ar 1 LIG1 -0.0164 5 C 0.8760 5.0695 6.8273 C.ar 1 LIG1 -0.0256 6 C 1.9927 1.5647 0.4814 C.ar 1 LIG1 -0.0318 7 C -3.2764 4.0413 3.6404 C.ar 1 LIG1 -0.0156 8 C 1.7112 0.9101 -0.6990 C.ar 1 LIG1 0.0042 9 C 0.7556 1.9065 1.0852 C.ar 1 LIG1 0.0588 10 C 2.1339 4.6524 4.8072 C.ar 1 LIG1 0.0927 11 C -3.9277 4.6498 4.7133 C.ar 1 LIG1 0.0355 12 C 1.1625 3.7423 4.3903 C.ar 1 LIG1 0.0474 13 C -3.8802 2.9772 2.9707 C.ar 1 LIG1 0.0775 14 C -5.1355 2.5215 3.3738 C.ar 1 LIG1 0.1413 15 C 1.9907 5.3160 6.0257 C.ar 1 LIG1 0.1373 16 C -0.2479 1.4427 0.2435 C.ar 1 LIG1 0.1451 17 C 0.3449 2.5556 2.2486 C.ar 1 LIG1 0.1373 18 C -1.8422 2.1996 1.5904 C.ar 1 LIG1 0.2232 19 C 3.3087 4.9290 3.9899 C.cat 1 LIG1 0.2461 20 C -3.8189 6.4462 6.4756 C.cat 1 LIG1 0.2624 21 C -2.4021 9.0736 8.6828 C.3 1 LIG1 -0.0429 22 C -2.2820 6.7088 9.0899 C.3 1 LIG1 -0.0429 23 C -5.4772 0.1726 3.2281 C.3 1 LIG1 0.0789 24 C -2.8401 7.5241 6.8997 C.3 1 LIG1 0.0458 25 N -1.5737 1.5560 0.4362 N.ar 1 LIG1 -0.1963 26 N -0.9767 2.7016 2.4999 N.ar 1 LIG1 -0.1984 27 N 0.3481 0.8409 -0.8329 N.ar 1 LIG1 -0.3456 28 N 3.2196 5.9603 3.0618 N.am 1 LIG1 -0.3252 29 N 1.2886 3.0595 3.1621 N.pl3 1 LIG1 -0.2981 30 N -3.2126 2.3730 1.8905 N.pl3 1 LIG1 -0.2806 31 N -3.3240 5.7142 5.3837 N.am 1 LIG1 -0.2811 32 N -2.9555 7.7619 8.3162 N.4 1 LIG1 0.2375 33 O 4.3471 4.2577 4.1051 O.2 1 LIG1 -0.2703 34 O -4.8876 6.2701 7.0519 O.2 1 LIG1 -0.2696 35 O -5.7425 1.4831 2.7328 O.3 1 LIG1 -0.4933 36 F 2.9174 6.1929 6.4377 F 1 LIG1 -0.2046 37 H -0.9755 3.9647 7.0434 H 1 LIG1 0.0619 38 H -0.7192 2.7771 4.8627 H 1 LIG1 0.0636 39 H -5.6972 4.6746 5.9638 H 1 LIG1 0.0637 40 H -6.7780 2.7704 4.7652 H 1 LIG1 0.0655 41 H 0.7628 5.5936 7.7895 H 1 LIG1 0.0646 42 H 2.9953 1.7825 0.8823 H 1 LIG1 0.0640 43 H -2.2852 4.4011 3.3220 H 1 LIG1 0.0656 44 H 2.4520 0.5121 -1.4104 H 1 LIG1 0.0807 45 H -2.5084 9.2308 9.8069 H 1 LIG1 0.0778 46 H -2.9419 9.9022 8.1156 H 1 LIG1 0.0778 47 H -1.2975 9.1059 8.4027 H 1 LIG1 0.0778 48 H -2.3915 6.9258 10.2037 H 1 LIG1 0.0778 49 H -1.1795 6.6536 8.8050 H 1 LIG1 0.0778 50 H -2.7656 5.7036 8.8547 H 1 LIG1 0.0778 51 H -6.0454 -0.5928 2.6029 H 1 LIG1 0.0660 52 H -5.7851 0.0946 4.3230 H 1 LIG1 0.0660 53 H -4.3593 -0.0374 3.1525 H 1 LIG1 0.0660 54 H -3.0399 8.4862 6.3218 H 1 LIG1 0.0913 55 H -1.7803 7.1732 6.6686 H 1 LIG1 0.0913 56 H -0.1759 0.3816 -1.6613 H 1 LIG1 0.1668 57 H 2.3057 6.5341 2.9764 H 1 LIG1 0.1453 58 H 4.0641 6.1894 2.4246 H 1 LIG1 0.1453 59 H 2.3151 2.8897 2.8635 H 1 LIG1 0.1536 60 H -3.8779 1.9602 1.1430 H 1 LIG1 0.1551 61 H -2.3510 6.0138 5.0157 H 1 LIG1 0.1550 62 H -4.0477 7.7489 8.5638 H 1 LIG1 0.2033 @BOND 1 1 2 ar 2 1 5 ar 3 1 37 1 4 2 12 ar 5 2 38 1 6 3 4 ar 7 3 11 ar 8 3 39 1 9 4 14 ar 10 4 40 1 11 5 15 ar 12 5 41 1 13 6 8 ar 14 6 9 ar 15 6 42 1 16 7 11 ar 17 7 13 ar 18 7 43 1 19 8 27 ar 20 8 44 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 31 1 27 12 29 1 28 13 14 ar 29 13 30 1 30 14 35 1 31 15 36 1 32 16 25 ar 33 16 27 ar 34 17 26 ar 35 17 29 1 36 18 25 ar 37 18 26 ar 38 18 30 1 39 19 28 am 40 19 33 2 41 20 24 1 42 20 31 am 43 20 34 2 44 21 32 1 45 21 45 1 46 21 46 1 47 21 47 1 48 22 32 1 49 22 48 1 50 22 49 1 51 22 50 1 52 23 35 1 53 23 51 1 54 23 52 1 55 23 53 1 56 24 32 1 57 24 54 1 58 24 55 1 59 27 56 1 60 28 57 1 61 28 58 1 62 29 59 1 63 30 60 1 64 31 61 1 65 32 62 1 @MOLECULE 2_3 62 65 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -0.0953 4.1594 6.4104 C.ar 1 LIG1 -0.0573 2 C 0.0479 3.4958 5.1919 C.ar 1 LIG1 -0.0396 3 C -5.1829 4.1941 5.1165 C.ar 1 LIG1 -0.0369 4 C -5.7868 3.1301 4.4468 C.ar 1 LIG1 -0.0164 5 C 0.8760 5.0695 6.8273 C.ar 1 LIG1 -0.0256 6 C 1.9927 1.5647 0.4814 C.ar 1 LIG1 -0.0318 7 C -3.2764 4.0413 3.6404 C.ar 1 LIG1 -0.0156 8 C 1.7112 0.9101 -0.6990 C.ar 1 LIG1 0.0042 9 C 0.7556 1.9065 1.0852 C.ar 1 LIG1 0.0588 10 C 2.1339 4.6524 4.8072 C.ar 1 LIG1 0.0927 11 C -3.9277 4.6498 4.7133 C.ar 1 LIG1 0.0355 12 C 1.1625 3.7423 4.3903 C.ar 1 LIG1 0.0474 13 C -3.8802 2.9772 2.9707 C.ar 1 LIG1 0.0775 14 C -5.1355 2.5215 3.3738 C.ar 1 LIG1 0.1413 15 C 1.9907 5.3160 6.0257 C.ar 1 LIG1 0.1373 16 C -0.2479 1.4427 0.2435 C.ar 1 LIG1 0.1451 17 C 0.3449 2.5556 2.2486 C.ar 1 LIG1 0.1373 18 C -1.8422 2.1996 1.5904 C.ar 1 LIG1 0.2232 19 C 3.3087 4.9290 3.9899 C.cat 1 LIG1 0.2461 20 C -3.8189 6.4462 6.4756 C.cat 1 LIG1 0.2624 21 C -4.1189 9.5023 6.4270 C.3 1 LIG1 -0.0429 22 C -2.6844 9.4310 8.3530 C.3 1 LIG1 -0.0429 23 C -5.4772 0.1726 3.2281 C.3 1 LIG1 0.0789 24 C -2.8401 7.5241 6.8997 C.3 1 LIG1 0.0458 25 N -1.5737 1.5560 0.4362 N.ar 1 LIG1 -0.1963 26 N -0.9767 2.7016 2.4999 N.ar 1 LIG1 -0.1984 27 N 0.3481 0.8409 -0.8329 N.ar 1 LIG1 -0.3456 28 N 4.4364 4.1421 4.1956 N.am 1 LIG1 -0.3252 29 N 1.2886 3.0595 3.1621 N.pl3 1 LIG1 -0.2981 30 N -3.2126 2.3730 1.8905 N.pl3 1 LIG1 -0.2806 31 N -3.3240 5.7142 5.3837 N.am 1 LIG1 -0.2811 32 N -3.5537 8.6371 7.4726 N.4 1 LIG1 0.2375 33 O 3.3100 5.8450 3.1515 O.2 1 LIG1 -0.2703 34 O -4.8876 6.2701 7.0519 O.2 1 LIG1 -0.2696 35 O -5.7425 1.4831 2.7328 O.3 1 LIG1 -0.4933 36 F 2.9174 6.1929 6.4377 F 1 LIG1 -0.2046 37 H -0.9755 3.9647 7.0434 H 1 LIG1 0.0619 38 H -0.7192 2.7771 4.8627 H 1 LIG1 0.0636 39 H -5.6972 4.6746 5.9638 H 1 LIG1 0.0637 40 H -6.7780 2.7704 4.7652 H 1 LIG1 0.0655 41 H 0.7628 5.5936 7.7895 H 1 LIG1 0.0646 42 H 2.9953 1.7825 0.8823 H 1 LIG1 0.0640 43 H -2.2852 4.4011 3.3220 H 1 LIG1 0.0656 44 H 2.4520 0.5121 -1.4104 H 1 LIG1 0.0807 45 H -4.6756 10.3710 6.9117 H 1 LIG1 0.0778 46 H -4.8239 8.9052 5.7591 H 1 LIG1 0.0778 47 H -3.2730 9.9124 5.7822 H 1 LIG1 0.0778 48 H -3.2775 10.3015 8.7891 H 1 LIG1 0.0778 49 H -1.7833 9.8189 7.7724 H 1 LIG1 0.0778 50 H -2.3083 8.7707 9.2028 H 1 LIG1 0.0778 51 H -6.0454 -0.5928 2.6029 H 1 LIG1 0.0660 52 H -5.7851 0.0946 4.3230 H 1 LIG1 0.0660 53 H -4.3593 -0.0374 3.1525 H 1 LIG1 0.0660 54 H -2.2243 7.8703 6.0050 H 1 LIG1 0.0913 55 H -2.1336 7.0943 7.6844 H 1 LIG1 0.0913 56 H -0.1759 0.3816 -1.6613 H 1 LIG1 0.1668 57 H 4.4156 3.3482 4.9312 H 1 LIG1 0.1453 58 H 5.3352 4.3233 3.6201 H 1 LIG1 0.1453 59 H 2.3151 2.8897 2.8635 H 1 LIG1 0.1536 60 H -3.8779 1.9602 1.1430 H 1 LIG1 0.1551 61 H -2.3510 6.0138 5.0157 H 1 LIG1 0.1550 62 H -4.3921 8.2119 8.0815 H 1 LIG1 0.2033 @BOND 1 1 2 ar 2 1 5 ar 3 1 37 1 4 2 12 ar 5 2 38 1 6 3 4 ar 7 3 11 ar 8 3 39 1 9 4 14 ar 10 4 40 1 11 5 15 ar 12 5 41 1 13 6 8 ar 14 6 9 ar 15 6 42 1 16 7 11 ar 17 7 13 ar 18 7 43 1 19 8 27 ar 20 8 44 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 31 1 27 12 29 1 28 13 14 ar 29 13 30 1 30 14 35 1 31 15 36 1 32 16 25 ar 33 16 27 ar 34 17 26 ar 35 17 29 1 36 18 25 ar 37 18 26 ar 38 18 30 1 39 19 28 am 40 19 33 2 41 20 24 1 42 20 31 am 43 20 34 2 44 21 32 1 45 21 45 1 46 21 46 1 47 21 47 1 48 22 32 1 49 22 48 1 50 22 49 1 51 22 50 1 52 23 35 1 53 23 51 1 54 23 52 1 55 23 53 1 56 24 32 1 57 24 54 1 58 24 55 1 59 27 56 1 60 28 57 1 61 28 58 1 62 29 59 1 63 30 60 1 64 31 61 1 65 32 62 1 @MOLECULE 2_4 62 65 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -0.0913 5.2443 5.8076 C.ar 1 LIG1 -0.0573 2 C 0.0531 4.5614 4.6000 C.ar 1 LIG1 -0.0396 3 C -5.1827 4.1692 5.1306 C.ar 1 LIG1 -0.0369 4 C -5.7807 4.1671 3.8705 C.ar 1 LIG1 -0.0164 5 C 0.8737 5.1083 6.8055 C.ar 1 LIG1 -0.0256 6 C 1.9927 1.5647 0.4814 C.ar 1 LIG1 -0.0318 7 C -3.2822 2.9793 4.2308 C.ar 1 LIG1 -0.0156 8 C 1.7112 0.9101 -0.6990 C.ar 1 LIG1 0.0042 9 C 0.7556 1.9065 1.0852 C.ar 1 LIG1 0.0588 10 C 2.1275 3.6062 5.3883 C.ar 1 LIG1 0.0927 11 C -3.9334 3.5754 5.3108 C.ar 1 LIG1 0.0355 12 C 1.1625 3.7423 4.3903 C.ar 1 LIG1 0.0474 13 C -3.8802 2.9772 2.9707 C.ar 1 LIG1 0.0775 14 C -5.1295 3.5711 2.7905 C.ar 1 LIG1 0.1413 15 C 1.9831 4.2891 6.5959 C.ar 1 LIG1 0.1373 16 C -0.2479 1.4427 0.2435 C.ar 1 LIG1 0.1451 17 C 0.3449 2.5556 2.2486 C.ar 1 LIG1 0.1373 18 C -1.8422 2.1996 1.5904 C.ar 1 LIG1 0.2232 19 C 3.2965 2.7568 5.1963 C.cat 1 LIG1 0.2461 20 C -3.8320 4.1222 7.7675 C.cat 1 LIG1 0.2624 21 C -2.7079 4.0482 11.3049 C.3 1 LIG1 -0.0429 22 C -4.1919 2.4552 10.2887 C.3 1 LIG1 -0.0429 23 C -5.4519 4.6891 0.7164 C.3 1 LIG1 0.0789 24 C -2.8604 3.9052 8.9114 C.3 1 LIG1 0.0458 25 N -1.5737 1.5560 0.4362 N.ar 1 LIG1 -0.1963 26 N -0.9767 2.7016 2.4999 N.ar 1 LIG1 -0.1984 27 N 0.3481 0.8409 -0.8329 N.ar 1 LIG1 -0.3456 28 N 4.4319 3.3387 4.6438 N.am 1 LIG1 -0.3252 29 N 1.2886 3.0595 3.1621 N.pl3 1 LIG1 -0.2981 30 N -3.2126 2.3730 1.8905 N.pl3 1 LIG1 -0.2806 31 N -3.3357 3.5776 6.5715 N.am 1 LIG1 -0.2811 32 N -3.5825 3.7860 10.1526 N.4 1 LIG1 0.2375 33 O 3.2755 1.5526 5.4990 O.2 1 LIG1 -0.2703 34 O -4.9056 4.6959 7.9213 O.2 1 LIG1 -0.2696 35 O -5.7308 3.5795 1.5673 O.3 1 LIG1 -0.4933 36 F 2.9036 4.1665 7.5629 F 1 LIG1 -0.2046 37 H -0.9674 5.8910 5.9732 H 1 LIG1 0.0619 38 H -0.7089 4.6689 3.8119 H 1 LIG1 0.0636 39 H -5.6970 4.6398 5.9835 H 1 LIG1 0.0637 40 H -6.7672 4.6361 3.7282 H 1 LIG1 0.0655 41 H 0.7597 5.6478 7.7591 H 1 LIG1 0.0646 42 H 2.9953 1.7825 0.8823 H 1 LIG1 0.0640 43 H -2.2958 2.5103 4.3731 H 1 LIG1 0.0656 44 H 2.4520 0.5121 -1.4104 H 1 LIG1 0.0807 45 H -3.3078 3.9462 12.2689 H 1 LIG1 0.0778 46 H -2.2575 5.0927 11.2289 H 1 LIG1 0.0778 47 H -1.8577 3.2888 11.3105 H 1 LIG1 0.0778 48 H -4.7542 2.3936 11.2784 H 1 LIG1 0.0778 49 H -3.3896 1.6468 10.2396 H 1 LIG1 0.0778 50 H -4.9239 2.2887 9.4308 H 1 LIG1 0.0778 51 H -6.0167 4.5665 -0.2663 H 1 LIG1 0.0660 52 H -4.3313 4.7646 0.5208 H 1 LIG1 0.0660 53 H -5.7938 5.6488 1.2279 H 1 LIG1 0.0660 54 H -2.1204 4.7705 8.9684 H 1 LIG1 0.0913 55 H -2.2807 2.9411 8.7266 H 1 LIG1 0.0913 56 H -0.1759 0.3816 -1.6613 H 1 LIG1 0.1668 57 H 4.4306 4.3902 4.3866 H 1 LIG1 0.1453 58 H 5.3172 2.7403 4.4709 H 1 LIG1 0.1453 59 H 2.3151 2.8897 2.8635 H 1 LIG1 0.1536 60 H -3.8779 1.9602 1.1430 H 1 LIG1 0.1551 61 H -2.3669 3.0991 6.6362 H 1 LIG1 0.1550 62 H -4.3963 4.5553 10.1347 H 1 LIG1 0.2033 @BOND 1 1 2 ar 2 1 5 ar 3 1 37 1 4 2 12 ar 5 2 38 1 6 3 4 ar 7 3 11 ar 8 3 39 1 9 4 14 ar 10 4 40 1 11 5 15 ar 12 5 41 1 13 6 8 ar 14 6 9 ar 15 6 42 1 16 7 11 ar 17 7 13 ar 18 7 43 1 19 8 27 ar 20 8 44 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 31 1 27 12 29 1 28 13 14 ar 29 13 30 1 30 14 35 1 31 15 36 1 32 16 25 ar 33 16 27 ar 34 17 26 ar 35 17 29 1 36 18 25 ar 37 18 26 ar 38 18 30 1 39 19 28 am 40 19 33 2 41 20 24 1 42 20 31 am 43 20 34 2 44 21 32 1 45 21 45 1 46 21 46 1 47 21 47 1 48 22 32 1 49 22 48 1 50 22 49 1 51 22 50 1 52 23 35 1 53 23 51 1 54 23 52 1 55 23 53 1 56 24 32 1 57 24 54 1 58 24 55 1 59 27 56 1 60 28 57 1 61 28 58 1 62 29 59 1 63 30 60 1 64 31 61 1 65 32 62 1 @MOLECULE 2_5 62 65 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C 0.4708 6.3625 4.6102 C.ar 1 LIG1 -0.0573 2 C 0.5066 5.2745 3.7382 C.ar 1 LIG1 -0.0396 3 C -5.1827 4.1692 5.1306 C.ar 1 LIG1 -0.0369 4 C -5.7807 4.1671 3.8705 C.ar 1 LIG1 -0.0164 5 C 1.1957 6.3259 5.8014 C.ar 1 LIG1 -0.0256 6 C 1.9927 1.5647 0.4814 C.ar 1 LIG1 -0.0318 7 C -3.2822 2.9793 4.2308 C.ar 1 LIG1 -0.0156 8 C 1.7112 0.9101 -0.6990 C.ar 1 LIG1 0.0042 9 C 0.7556 1.9065 1.0852 C.ar 1 LIG1 0.0588 10 C 1.9921 4.1130 5.2486 C.ar 1 LIG1 0.0927 11 C -3.9334 3.5754 5.3108 C.ar 1 LIG1 0.0355 12 C 1.2672 4.1497 4.0574 C.ar 1 LIG1 0.0474 13 C -3.8802 2.9772 2.9707 C.ar 1 LIG1 0.0775 14 C -5.1295 3.5711 2.7905 C.ar 1 LIG1 0.1413 15 C 1.9563 5.2011 6.1206 C.ar 1 LIG1 0.1373 16 C -0.2479 1.4427 0.2435 C.ar 1 LIG1 0.1451 17 C 0.3449 2.5556 2.2486 C.ar 1 LIG1 0.1373 18 C -1.8422 2.1996 1.5904 C.ar 1 LIG1 0.2232 19 C 2.7950 2.9506 5.6076 C.cat 1 LIG1 0.2461 20 C -2.0950 3.0359 6.9459 C.cat 1 LIG1 0.2624 21 C -1.7932 0.9907 9.2170 C.3 1 LIG1 -0.0429 22 C -0.2862 2.6124 10.1505 C.3 1 LIG1 -0.0429 23 C -5.4519 4.6891 0.7164 C.3 1 LIG1 0.0789 24 C -1.8247 3.2576 8.4216 C.3 1 LIG1 0.0458 25 N -1.5737 1.5560 0.4362 N.ar 1 LIG1 -0.1963 26 N -0.9767 2.7016 2.4999 N.ar 1 LIG1 -0.1984 27 N 0.3481 0.8409 -0.8329 N.ar 1 LIG1 -0.3456 28 N 2.1787 1.9437 6.3420 N.am 1 LIG1 -0.3252 29 N 1.2886 3.0595 3.1621 N.pl3 1 LIG1 -0.2981 30 N -3.2126 2.3730 1.8905 N.pl3 1 LIG1 -0.2806 31 N -3.3357 3.5776 6.5715 N.am 1 LIG1 -0.2811 32 N -0.9981 2.1945 8.9341 N.4 1 LIG1 0.2375 33 O 3.9913 2.8683 5.2845 O.2 1 LIG1 -0.2703 34 O -1.2956 2.4612 6.2139 O.2 1 LIG1 -0.2696 35 O -5.7308 3.5795 1.5673 O.3 1 LIG1 -0.4933 36 F 2.6484 5.1781 7.2686 F 1 LIG1 -0.2046 37 H -0.1299 7.2507 4.3582 H 1 LIG1 0.0619 38 H -0.0657 5.3035 2.7975 H 1 LIG1 0.0636 39 H -5.6970 4.6398 5.9835 H 1 LIG1 0.0637 40 H -6.7672 4.6361 3.7282 H 1 LIG1 0.0655 41 H 1.1675 7.1852 6.4899 H 1 LIG1 0.0646 42 H 2.9953 1.7825 0.8823 H 1 LIG1 0.0640 43 H -2.2958 2.5103 4.3731 H 1 LIG1 0.0656 44 H 2.4520 0.5121 -1.4104 H 1 LIG1 0.0807 45 H -1.1117 0.1705 9.6199 H 1 LIG1 0.0778 46 H -2.3217 0.6356 8.2714 H 1 LIG1 0.0778 47 H -2.5838 1.2392 9.9998 H 1 LIG1 0.0778 48 H 0.3572 1.7511 10.5298 H 1 LIG1 0.0778 49 H -1.0301 2.9324 10.9529 H 1 LIG1 0.0778 50 H 0.3842 3.5014 9.9056 H 1 LIG1 0.0778 51 H -6.0167 4.5665 -0.2663 H 1 LIG1 0.0660 52 H -4.3313 4.7646 0.5208 H 1 LIG1 0.0660 53 H -5.7938 5.6488 1.2279 H 1 LIG1 0.0660 54 H -2.8068 3.3052 8.9985 H 1 LIG1 0.0913 55 H -1.2764 4.2485 8.5525 H 1 LIG1 0.0913 56 H -0.1759 0.3816 -1.6613 H 1 LIG1 0.1668 57 H 1.1348 2.0337 6.6141 H 1 LIG1 0.1453 58 H 2.7427 1.0697 6.6417 H 1 LIG1 0.1453 59 H 2.2149 2.4998 3.1821 H 1 LIG1 0.1536 60 H -3.8779 1.9602 1.1430 H 1 LIG1 0.1551 61 H -3.8996 4.0576 7.3611 H 1 LIG1 0.1550 62 H -0.2455 1.9518 8.1410 H 1 LIG1 0.2033 @BOND 1 1 2 ar 2 1 5 ar 3 1 37 1 4 2 12 ar 5 2 38 1 6 3 4 ar 7 3 11 ar 8 3 39 1 9 4 14 ar 10 4 40 1 11 5 15 ar 12 5 41 1 13 6 8 ar 14 6 9 ar 15 6 42 1 16 7 11 ar 17 7 13 ar 18 7 43 1 19 8 27 ar 20 8 44 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 31 1 27 12 29 1 28 13 14 ar 29 13 30 1 30 14 35 1 31 15 36 1 32 16 25 ar 33 16 27 ar 34 17 26 ar 35 17 29 1 36 18 25 ar 37 18 26 ar 38 18 30 1 39 19 28 am 40 19 33 2 41 20 24 1 42 20 31 am 43 20 34 2 44 21 32 1 45 21 45 1 46 21 46 1 47 21 47 1 48 22 32 1 49 22 48 1 50 22 49 1 51 22 50 1 52 23 35 1 53 23 51 1 54 23 52 1 55 23 53 1 56 24 32 1 57 24 54 1 58 24 55 1 59 27 56 1 60 28 57 1 61 28 58 1 62 29 59 1 63 30 60 1 64 31 61 1 65 32 62 1 @MOLECULE 2_6 62 65 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C 0.4562 2.5487 6.7290 C.ar 1 LIG1 -0.0573 2 C 0.4936 2.3845 5.3443 C.ar 1 LIG1 -0.0396 3 C -5.1829 4.1941 5.1165 C.ar 1 LIG1 -0.0369 4 C -5.7868 3.1301 4.4468 C.ar 1 LIG1 -0.0164 5 C 1.1888 3.5724 7.3300 C.ar 1 LIG1 -0.0256 6 C 1.9927 1.5647 0.4814 C.ar 1 LIG1 -0.0318 7 C -3.2764 4.0413 3.6404 C.ar 1 LIG1 -0.0156 8 C 1.7112 0.9101 -0.6990 C.ar 1 LIG1 0.0042 9 C 0.7556 1.9065 1.0852 C.ar 1 LIG1 0.0588 10 C 1.9963 4.2675 5.1617 C.ar 1 LIG1 0.0927 11 C -3.9277 4.6498 4.7133 C.ar 1 LIG1 0.0355 12 C 1.2637 3.2439 4.5607 C.ar 1 LIG1 0.0474 13 C -3.8802 2.9772 2.9707 C.ar 1 LIG1 0.0775 14 C -5.1355 2.5215 3.3738 C.ar 1 LIG1 0.1413 15 C 1.9588 4.4317 6.5463 C.ar 1 LIG1 0.1373 16 C -0.2479 1.4427 0.2435 C.ar 1 LIG1 0.1451 17 C 0.3449 2.5556 2.2486 C.ar 1 LIG1 0.1373 18 C -1.8422 2.1996 1.5904 C.ar 1 LIG1 0.2232 19 C 2.8096 5.1797 4.3673 C.cat 1 LIG1 0.2461 20 C -2.0772 6.3078 5.1268 C.cat 1 LIG1 0.2624 21 C -0.3112 9.2917 6.4536 C.3 1 LIG1 -0.0429 22 C -1.7783 9.2818 4.5509 C.3 1 LIG1 -0.0429 23 C -5.4772 0.1726 3.2281 C.3 1 LIG1 0.0789 24 C -1.8016 7.4416 6.0955 C.3 1 LIG1 0.0458 25 N -1.5737 1.5560 0.4362 N.ar 1 LIG1 -0.1963 26 N -0.9767 2.7016 2.4999 N.ar 1 LIG1 -0.1984 27 N 0.3481 0.8409 -0.8329 N.ar 1 LIG1 -0.3456 28 N 2.2050 6.3412 3.8998 N.am 1 LIG1 -0.3252 29 N 1.2886 3.0595 3.1621 N.pl3 1 LIG1 -0.2981 30 N -3.2126 2.3730 1.8905 N.pl3 1 LIG1 -0.2806 31 N -3.3240 5.7142 5.3837 N.am 1 LIG1 -0.2811 32 N -0.9835 8.4426 5.4594 N.4 1 LIG1 0.2375 33 O 3.9952 4.9223 4.1021 O.2 1 LIG1 -0.2703 34 O -1.2853 5.9959 4.2430 O.2 1 LIG1 -0.2696 35 O -5.7425 1.4831 2.7328 O.3 1 LIG1 -0.4933 36 F 2.6586 5.4116 7.1360 F 1 LIG1 -0.2046 37 H -0.1518 1.8700 7.3479 H 1 LIG1 0.0619 38 H -0.0850 1.5762 4.8697 H 1 LIG1 0.0636 39 H -5.6972 4.6746 5.9638 H 1 LIG1 0.0637 40 H -6.7780 2.7704 4.7652 H 1 LIG1 0.0655 41 H 1.1592 3.7021 8.4234 H 1 LIG1 0.0646 42 H 2.9953 1.7825 0.8823 H 1 LIG1 0.0640 43 H -2.2852 4.4011 3.3220 H 1 LIG1 0.0656 44 H 2.4520 0.5121 -1.4104 H 1 LIG1 0.0807 45 H 0.3264 10.0712 5.9194 H 1 LIG1 0.0778 46 H 0.3377 8.6554 7.1419 H 1 LIG1 0.0778 47 H -1.0973 9.8209 7.0873 H 1 LIG1 0.0778 48 H -1.1034 10.0615 4.0649 H 1 LIG1 0.0778 49 H -2.6228 9.7918 5.1221 H 1 LIG1 0.0778 50 H -2.2371 8.6254 3.7396 H 1 LIG1 0.0778 51 H -6.0454 -0.5928 2.6029 H 1 LIG1 0.0660 52 H -5.7851 0.0946 4.3230 H 1 LIG1 0.0660 53 H -4.3593 -0.0374 3.1525 H 1 LIG1 0.0660 54 H -1.2818 7.0438 7.0289 H 1 LIG1 0.0913 55 H -2.7923 7.9143 6.4032 H 1 LIG1 0.0913 56 H -0.1759 0.3816 -1.6613 H 1 LIG1 0.1668 57 H 1.1703 6.5479 4.1417 H 1 LIG1 0.1453 58 H 2.7690 7.0388 3.2939 H 1 LIG1 0.1453 59 H 2.2183 3.3667 2.7004 H 1 LIG1 0.1536 60 H -3.8779 1.9602 1.1430 H 1 LIG1 0.1551 61 H -3.8879 6.1359 6.2059 H 1 LIG1 0.1550 62 H -0.2059 7.9009 4.8625 H 1 LIG1 0.2033 @BOND 1 1 2 ar 2 1 5 ar 3 1 37 1 4 2 12 ar 5 2 38 1 6 3 4 ar 7 3 11 ar 8 3 39 1 9 4 14 ar 10 4 40 1 11 5 15 ar 12 5 41 1 13 6 8 ar 14 6 9 ar 15 6 42 1 16 7 11 ar 17 7 13 ar 18 7 43 1 19 8 27 ar 20 8 44 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 31 1 27 12 29 1 28 13 14 ar 29 13 30 1 30 14 35 1 31 15 36 1 32 16 25 ar 33 16 27 ar 34 17 26 ar 35 17 29 1 36 18 25 ar 37 18 26 ar 38 18 30 1 39 19 28 am 40 19 33 2 41 20 24 1 42 20 31 am 43 20 34 2 44 21 32 1 45 21 45 1 46 21 46 1 47 21 47 1 48 22 32 1 49 22 48 1 50 22 49 1 51 22 50 1 52 23 35 1 53 23 51 1 54 23 52 1 55 23 53 1 56 24 32 1 57 24 54 1 58 24 55 1 59 27 56 1 60 28 57 1 61 28 58 1 62 29 59 1 63 30 60 1 64 31 61 1 65 32 62 1 @MOLECULE 2_7 62 65 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C 0.4562 2.5487 6.7290 C.ar 1 LIG1 -0.0573 2 C 0.4936 2.3845 5.3443 C.ar 1 LIG1 -0.0396 3 C -5.1829 4.1941 5.1165 C.ar 1 LIG1 -0.0369 4 C -5.7868 3.1301 4.4468 C.ar 1 LIG1 -0.0164 5 C 1.1888 3.5724 7.3300 C.ar 1 LIG1 -0.0256 6 C 1.9927 1.5647 0.4814 C.ar 1 LIG1 -0.0318 7 C -3.2764 4.0413 3.6404 C.ar 1 LIG1 -0.0156 8 C 1.7112 0.9101 -0.6990 C.ar 1 LIG1 0.0042 9 C 0.7556 1.9065 1.0852 C.ar 1 LIG1 0.0588 10 C 1.9963 4.2675 5.1617 C.ar 1 LIG1 0.0927 11 C -3.9277 4.6498 4.7133 C.ar 1 LIG1 0.0355 12 C 1.2637 3.2439 4.5607 C.ar 1 LIG1 0.0474 13 C -3.8802 2.9772 2.9707 C.ar 1 LIG1 0.0775 14 C -5.1355 2.5215 3.3738 C.ar 1 LIG1 0.1413 15 C 1.9588 4.4317 6.5463 C.ar 1 LIG1 0.1373 16 C -0.2479 1.4427 0.2435 C.ar 1 LIG1 0.1451 17 C 0.3449 2.5556 2.2486 C.ar 1 LIG1 0.1373 18 C -1.8422 2.1996 1.5904 C.ar 1 LIG1 0.2232 19 C 2.8096 5.1797 4.3673 C.cat 1 LIG1 0.2461 20 C -2.0772 6.3078 5.1268 C.cat 1 LIG1 0.2624 21 C -0.8523 6.2327 7.9421 C.3 1 LIG1 -0.0429 22 C -0.0085 8.4081 7.3696 C.3 1 LIG1 -0.0429 23 C -5.4772 0.1726 3.2281 C.3 1 LIG1 0.0789 24 C -1.8016 7.4416 6.0955 C.3 1 LIG1 0.0458 25 N -1.5737 1.5560 0.4362 N.ar 1 LIG1 -0.1963 26 N -0.9767 2.7016 2.4999 N.ar 1 LIG1 -0.1984 27 N 0.3481 0.8409 -0.8329 N.ar 1 LIG1 -0.3456 28 N 4.1332 4.8246 4.1324 N.am 1 LIG1 -0.3252 29 N 1.2886 3.0595 3.1621 N.pl3 1 LIG1 -0.2981 30 N -3.2126 2.3730 1.8905 N.pl3 1 LIG1 -0.2806 31 N -3.3240 5.7142 5.3837 N.am 1 LIG1 -0.2811 32 N -0.5974 7.1702 6.8387 N.4 1 LIG1 0.2375 33 O 2.3438 6.2444 3.9294 O.2 1 LIG1 -0.2703 34 O -1.2853 5.9959 4.2430 O.2 1 LIG1 -0.2696 35 O -5.7425 1.4831 2.7328 O.3 1 LIG1 -0.4933 36 F 2.6586 5.4116 7.1360 F 1 LIG1 -0.2046 37 H -0.1518 1.8700 7.3479 H 1 LIG1 0.0619 38 H -0.0850 1.5762 4.8697 H 1 LIG1 0.0636 39 H -5.6972 4.6746 5.9638 H 1 LIG1 0.0637 40 H -6.7780 2.7704 4.7652 H 1 LIG1 0.0655 41 H 1.1592 3.7021 8.4234 H 1 LIG1 0.0646 42 H 2.9953 1.7825 0.8823 H 1 LIG1 0.0640 43 H -2.2852 4.4011 3.3220 H 1 LIG1 0.0656 44 H 2.4520 0.5121 -1.4104 H 1 LIG1 0.0807 45 H 0.1177 6.0393 8.5089 H 1 LIG1 0.0778 46 H -1.2756 5.2541 7.5387 H 1 LIG1 0.0778 47 H -1.6170 6.6899 8.6532 H 1 LIG1 0.0778 48 H 0.9402 8.1594 7.9508 H 1 LIG1 0.0778 49 H -0.7558 8.9430 8.0441 H 1 LIG1 0.0778 50 H 0.2538 9.1002 6.5025 H 1 LIG1 0.0778 51 H -6.0454 -0.5928 2.6029 H 1 LIG1 0.0660 52 H -5.7851 0.0946 4.3230 H 1 LIG1 0.0660 53 H -4.3593 -0.0374 3.1525 H 1 LIG1 0.0660 54 H -2.6820 7.5733 6.8076 H 1 LIG1 0.0913 55 H -1.6624 8.4069 5.5052 H 1 LIG1 0.0913 56 H -0.1759 0.3816 -1.6613 H 1 LIG1 0.1668 57 H 4.5208 3.8922 4.5225 H 1 LIG1 0.1453 58 H 4.7761 5.4805 3.5594 H 1 LIG1 0.1453 59 H 2.2183 3.3667 2.7004 H 1 LIG1 0.1536 60 H -3.8779 1.9602 1.1430 H 1 LIG1 0.1551 61 H -3.8879 6.1359 6.2059 H 1 LIG1 0.1550 62 H 0.1293 6.7012 6.1271 H 1 LIG1 0.2033 @BOND 1 1 2 ar 2 1 5 ar 3 1 37 1 4 2 12 ar 5 2 38 1 6 3 4 ar 7 3 11 ar 8 3 39 1 9 4 14 ar 10 4 40 1 11 5 15 ar 12 5 41 1 13 6 8 ar 14 6 9 ar 15 6 42 1 16 7 11 ar 17 7 13 ar 18 7 43 1 19 8 27 ar 20 8 44 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 31 1 27 12 29 1 28 13 14 ar 29 13 30 1 30 14 35 1 31 15 36 1 32 16 25 ar 33 16 27 ar 34 17 26 ar 35 17 29 1 36 18 25 ar 37 18 26 ar 38 18 30 1 39 19 28 am 40 19 33 2 41 20 24 1 42 20 31 am 43 20 34 2 44 21 32 1 45 21 45 1 46 21 46 1 47 21 47 1 48 22 32 1 49 22 48 1 50 22 49 1 51 22 50 1 52 23 35 1 53 23 51 1 54 23 52 1 55 23 53 1 56 24 32 1 57 24 54 1 58 24 55 1 59 27 56 1 60 28 57 1 61 28 58 1 62 29 59 1 63 30 60 1 64 31 61 1 65 32 62 1 @MOLECULE 2_8 62 65 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -0.0913 5.2443 5.8076 C.ar 1 LIG1 -0.0573 2 C 0.0531 4.5614 4.6000 C.ar 1 LIG1 -0.0396 3 C -5.1827 4.1692 5.1306 C.ar 1 LIG1 -0.0369 4 C -5.7807 4.1671 3.8705 C.ar 1 LIG1 -0.0164 5 C 0.8737 5.1083 6.8055 C.ar 1 LIG1 -0.0256 6 C 1.9927 1.5647 0.4814 C.ar 1 LIG1 -0.0318 7 C -3.2822 2.9793 4.2308 C.ar 1 LIG1 -0.0156 8 C 1.7112 0.9101 -0.6990 C.ar 1 LIG1 0.0042 9 C 0.7556 1.9065 1.0852 C.ar 1 LIG1 0.0588 10 C 2.1275 3.6062 5.3883 C.ar 1 LIG1 0.0927 11 C -3.9334 3.5754 5.3108 C.ar 1 LIG1 0.0355 12 C 1.1625 3.7423 4.3903 C.ar 1 LIG1 0.0474 13 C -3.8802 2.9772 2.9707 C.ar 1 LIG1 0.0775 14 C -5.1295 3.5711 2.7905 C.ar 1 LIG1 0.1413 15 C 1.9831 4.2891 6.5959 C.ar 1 LIG1 0.1373 16 C -0.2479 1.4427 0.2435 C.ar 1 LIG1 0.1451 17 C 0.3449 2.5556 2.2486 C.ar 1 LIG1 0.1373 18 C -1.8422 2.1996 1.5904 C.ar 1 LIG1 0.2232 19 C 3.2965 2.7568 5.1963 C.cat 1 LIG1 0.2461 20 C -2.0950 3.0359 6.9459 C.cat 1 LIG1 0.2624 21 C -0.6257 1.2477 8.9646 C.3 1 LIG1 -0.0429 22 C -0.0076 3.3298 9.9918 C.3 1 LIG1 -0.0429 23 C -5.4519 4.6891 0.7164 C.3 1 LIG1 0.0789 24 C -1.8247 3.2576 8.4216 C.3 1 LIG1 0.0458 25 N -1.5737 1.5560 0.4362 N.ar 1 LIG1 -0.1963 26 N -0.9767 2.7016 2.4999 N.ar 1 LIG1 -0.1984 27 N 0.3481 0.8409 -0.8329 N.ar 1 LIG1 -0.3456 28 N 4.4319 3.3387 4.6438 N.am 1 LIG1 -0.3252 29 N 1.2886 3.0595 3.1621 N.pl3 1 LIG1 -0.2981 30 N -3.2126 2.3730 1.8905 N.pl3 1 LIG1 -0.2806 31 N -3.3357 3.5776 6.5715 N.am 1 LIG1 -0.2811 32 N -0.5424 2.7030 8.7743 N.4 1 LIG1 0.2375 33 O 3.2755 1.5526 5.4990 O.2 1 LIG1 -0.2703 34 O -1.2956 2.4612 6.2139 O.2 1 LIG1 -0.2696 35 O -5.7308 3.5795 1.5673 O.3 1 LIG1 -0.4933 36 F 2.9036 4.1665 7.5629 F 1 LIG1 -0.2046 37 H -0.9674 5.8910 5.9732 H 1 LIG1 0.0619 38 H -0.7089 4.6689 3.8119 H 1 LIG1 0.0636 39 H -5.6970 4.6398 5.9835 H 1 LIG1 0.0637 40 H -6.7672 4.6361 3.7282 H 1 LIG1 0.0655 41 H 0.7597 5.6478 7.7591 H 1 LIG1 0.0646 42 H 2.9953 1.7825 0.8823 H 1 LIG1 0.0640 43 H -2.2958 2.5103 4.3731 H 1 LIG1 0.0656 44 H 2.4520 0.5121 -1.4104 H 1 LIG1 0.0807 45 H 0.4024 0.8407 9.2420 H 1 LIG1 0.0778 46 H -1.0052 0.7464 8.0137 H 1 LIG1 0.0778 47 H -1.3584 1.0214 9.8081 H 1 LIG1 0.0778 48 H 1.0049 2.8702 10.2432 H 1 LIG1 0.0778 49 H -0.7323 3.1872 10.8601 H 1 LIG1 0.0778 50 H 0.1228 4.4479 9.8114 H 1 LIG1 0.0778 51 H -6.0167 4.5665 -0.2663 H 1 LIG1 0.0660 52 H -4.3313 4.7646 0.5208 H 1 LIG1 0.0660 53 H -5.7938 5.6488 1.2279 H 1 LIG1 0.0660 54 H -2.6468 2.7774 9.0485 H 1 LIG1 0.0913 55 H -1.8135 4.3781 8.6314 H 1 LIG1 0.0913 56 H -0.1759 0.3816 -1.6613 H 1 LIG1 0.1668 57 H 4.4306 4.3902 4.3866 H 1 LIG1 0.1453 58 H 5.3172 2.7403 4.4709 H 1 LIG1 0.1453 59 H 2.3151 2.8897 2.8635 H 1 LIG1 0.1536 60 H -3.8779 1.9602 1.1430 H 1 LIG1 0.1551 61 H -3.8996 4.0576 7.3611 H 1 LIG1 0.1550 62 H 0.1535 2.9164 7.9231 H 1 LIG1 0.2033 @BOND 1 1 2 ar 2 1 5 ar 3 1 37 1 4 2 12 ar 5 2 38 1 6 3 4 ar 7 3 11 ar 8 3 39 1 9 4 14 ar 10 4 40 1 11 5 15 ar 12 5 41 1 13 6 8 ar 14 6 9 ar 15 6 42 1 16 7 11 ar 17 7 13 ar 18 7 43 1 19 8 27 ar 20 8 44 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 31 1 27 12 29 1 28 13 14 ar 29 13 30 1 30 14 35 1 31 15 36 1 32 16 25 ar 33 16 27 ar 34 17 26 ar 35 17 29 1 36 18 25 ar 37 18 26 ar 38 18 30 1 39 19 28 am 40 19 33 2 41 20 24 1 42 20 31 am 43 20 34 2 44 21 32 1 45 21 45 1 46 21 46 1 47 21 47 1 48 22 32 1 49 22 48 1 50 22 49 1 51 22 50 1 52 23 35 1 53 23 51 1 54 23 52 1 55 23 53 1 56 24 32 1 57 24 54 1 58 24 55 1 59 27 56 1 60 28 57 1 61 28 58 1 62 29 59 1 63 30 60 1 64 31 61 1 65 32 62 1 @MOLECULE 2_9 62 65 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -0.0953 4.1594 6.4104 C.ar 1 LIG1 -0.0573 2 C 0.0479 3.4958 5.1919 C.ar 1 LIG1 -0.0396 3 C -5.1829 4.1941 5.1165 C.ar 1 LIG1 -0.0369 4 C -5.7868 3.1301 4.4468 C.ar 1 LIG1 -0.0164 5 C 0.8760 5.0695 6.8273 C.ar 1 LIG1 -0.0256 6 C 1.9927 1.5647 0.4814 C.ar 1 LIG1 -0.0318 7 C -3.2764 4.0413 3.6404 C.ar 1 LIG1 -0.0156 8 C 1.7112 0.9101 -0.6990 C.ar 1 LIG1 0.0042 9 C 0.7556 1.9065 1.0852 C.ar 1 LIG1 0.0588 10 C 2.1339 4.6524 4.8072 C.ar 1 LIG1 0.0927 11 C -3.9277 4.6498 4.7133 C.ar 1 LIG1 0.0355 12 C 1.1625 3.7423 4.3903 C.ar 1 LIG1 0.0474 13 C -3.8802 2.9772 2.9707 C.ar 1 LIG1 0.0775 14 C -5.1355 2.5215 3.3738 C.ar 1 LIG1 0.1413 15 C 1.9907 5.3160 6.0257 C.ar 1 LIG1 0.1373 16 C -0.2479 1.4427 0.2435 C.ar 1 LIG1 0.1451 17 C 0.3449 2.5556 2.2486 C.ar 1 LIG1 0.1373 18 C -1.8422 2.1996 1.5904 C.ar 1 LIG1 0.2232 19 C 3.3087 4.9290 3.9899 C.cat 1 LIG1 0.2461 20 C -2.0772 6.3078 5.1268 C.cat 1 LIG1 0.2624 21 C -0.3112 9.2917 6.4536 C.3 1 LIG1 -0.0429 22 C -1.7783 9.2818 4.5509 C.3 1 LIG1 -0.0429 23 C -6.5844 1.8072 1.6285 C.3 1 LIG1 0.0789 24 C -1.8016 7.4416 6.0955 C.3 1 LIG1 0.0458 25 N -1.5737 1.5560 0.4362 N.ar 1 LIG1 -0.1963 26 N -0.9767 2.7016 2.4999 N.ar 1 LIG1 -0.1984 27 N 0.3481 0.8409 -0.8329 N.ar 1 LIG1 -0.3456 28 N 4.4364 4.1421 4.1956 N.am 1 LIG1 -0.3252 29 N 1.2886 3.0595 3.1621 N.pl3 1 LIG1 -0.2981 30 N -3.2126 2.3730 1.8905 N.pl3 1 LIG1 -0.2806 31 N -3.3240 5.7142 5.3837 N.am 1 LIG1 -0.2811 32 N -0.9835 8.4426 5.4594 N.4 1 LIG1 0.2375 33 O 3.3100 5.8450 3.1515 O.2 1 LIG1 -0.2703 34 O -1.2853 5.9959 4.2430 O.2 1 LIG1 -0.2696 35 O -5.7425 1.4831 2.7328 O.3 1 LIG1 -0.4933 36 F 2.9174 6.1929 6.4377 F 1 LIG1 -0.2046 37 H -0.9755 3.9647 7.0434 H 1 LIG1 0.0619 38 H -0.7192 2.7771 4.8627 H 1 LIG1 0.0636 39 H -5.6972 4.6746 5.9638 H 1 LIG1 0.0637 40 H -6.7780 2.7704 4.7652 H 1 LIG1 0.0655 41 H 0.7628 5.5936 7.7895 H 1 LIG1 0.0646 42 H 2.9953 1.7825 0.8823 H 1 LIG1 0.0640 43 H -2.2852 4.4011 3.3220 H 1 LIG1 0.0656 44 H 2.4520 0.5121 -1.4104 H 1 LIG1 0.0807 45 H 0.3264 10.0712 5.9194 H 1 LIG1 0.0778 46 H 0.3377 8.6554 7.1419 H 1 LIG1 0.0778 47 H -1.0973 9.8209 7.0873 H 1 LIG1 0.0778 48 H -1.1034 10.0615 4.0649 H 1 LIG1 0.0778 49 H -2.6228 9.7918 5.1221 H 1 LIG1 0.0778 50 H -2.2371 8.6254 3.7396 H 1 LIG1 0.0778 51 H -7.0229 0.8504 1.1906 H 1 LIG1 0.0660 52 H -5.9929 2.3703 0.8331 H 1 LIG1 0.0660 53 H -7.4331 2.4779 1.9884 H 1 LIG1 0.0660 54 H -1.2818 7.0438 7.0289 H 1 LIG1 0.0913 55 H -2.7923 7.9143 6.4032 H 1 LIG1 0.0913 56 H -0.1759 0.3816 -1.6613 H 1 LIG1 0.1668 57 H 4.4156 3.3482 4.9312 H 1 LIG1 0.1453 58 H 5.3352 4.3233 3.6201 H 1 LIG1 0.1453 59 H 2.3151 2.8897 2.8635 H 1 LIG1 0.1536 60 H -3.8779 1.9602 1.1430 H 1 LIG1 0.1551 61 H -3.8879 6.1359 6.2059 H 1 LIG1 0.1550 62 H -0.2059 7.9009 4.8625 H 1 LIG1 0.2033 @BOND 1 1 2 ar 2 1 5 ar 3 1 37 1 4 2 12 ar 5 2 38 1 6 3 4 ar 7 3 11 ar 8 3 39 1 9 4 14 ar 10 4 40 1 11 5 15 ar 12 5 41 1 13 6 8 ar 14 6 9 ar 15 6 42 1 16 7 11 ar 17 7 13 ar 18 7 43 1 19 8 27 ar 20 8 44 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 31 1 27 12 29 1 28 13 14 ar 29 13 30 1 30 14 35 1 31 15 36 1 32 16 25 ar 33 16 27 ar 34 17 26 ar 35 17 29 1 36 18 25 ar 37 18 26 ar 38 18 30 1 39 19 28 am 40 19 33 2 41 20 24 1 42 20 31 am 43 20 34 2 44 21 32 1 45 21 45 1 46 21 46 1 47 21 47 1 48 22 32 1 49 22 48 1 50 22 49 1 51 22 50 1 52 23 35 1 53 23 51 1 54 23 52 1 55 23 53 1 56 24 32 1 57 24 54 1 58 24 55 1 59 27 56 1 60 28 57 1 61 28 58 1 62 29 59 1 63 30 60 1 64 31 61 1 65 32 62 1 @MOLECULE 2_10 62 65 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -2.7619 -0.9503 -2.8087 C.ar 1 LIG1 -0.0573 2 C -1.9753 -0.3851 -1.8050 C.ar 1 LIG1 -0.0396 3 C -5.1829 4.1941 5.1165 C.ar 1 LIG1 -0.0369 4 C -5.7868 3.1301 4.4468 C.ar 1 LIG1 -0.0164 5 C -2.2913 -0.9958 -4.1211 C.ar 1 LIG1 -0.0256 6 C 2.1392 1.8456 0.9878 C.ar 1 LIG1 -0.0318 7 C -3.2764 4.0413 3.6404 C.ar 1 LIG1 -0.0156 8 C 2.5330 2.4860 2.1436 C.ar 1 LIG1 0.0042 9 C 0.7209 1.8398 0.9654 C.ar 1 LIG1 0.0588 10 C -0.2476 0.0891 -3.4259 C.ar 1 LIG1 0.0927 11 C -3.9277 4.6498 4.7133 C.ar 1 LIG1 0.0355 12 C -0.7182 0.1346 -2.1136 C.ar 1 LIG1 0.0474 13 C -3.8802 2.9772 2.9707 C.ar 1 LIG1 0.0775 14 C -5.1355 2.5215 3.3738 C.ar 1 LIG1 0.1413 15 C -1.0342 -0.4761 -4.4296 C.ar 1 LIG1 0.1373 16 C 0.2949 2.4844 2.1203 C.ar 1 LIG1 0.1451 17 C -0.2737 1.3685 0.1098 C.ar 1 LIG1 0.1373 18 C -1.8422 2.1996 1.5904 C.ar 1 LIG1 0.2232 19 C 1.0618 0.6249 -3.7767 C.cat 1 LIG1 0.2461 20 C -2.0772 6.3078 5.1268 C.cat 1 LIG1 0.2624 21 C 0.1078 6.5750 7.2684 C.3 1 LIG1 -0.0429 22 C -0.0359 8.9221 6.7758 C.3 1 LIG1 -0.0429 23 C -5.4772 0.1726 3.2281 C.3 1 LIG1 0.0789 24 C -1.8016 7.4416 6.0955 C.3 1 LIG1 0.0458 25 N -0.9777 2.6999 2.4966 N.ar 1 LIG1 -0.1963 26 N -1.5745 1.5542 0.4328 N.ar 1 LIG1 -0.1984 27 N 1.4054 2.8703 2.8229 N.ar 1 LIG1 -0.3456 28 N 1.1314 1.9616 -4.1525 N.am 1 LIG1 -0.3252 29 N 0.0607 0.7029 -1.0836 N.pl3 1 LIG1 -0.2981 30 N -3.2126 2.3730 1.8905 N.pl3 1 LIG1 -0.2806 31 N -3.3240 5.7142 5.3837 N.am 1 LIG1 -0.2811 32 N -0.3823 7.5728 6.3063 N.4 1 LIG1 0.2375 33 O 2.0773 -0.0897 -3.7576 O.2 1 LIG1 -0.2703 34 O -1.2853 5.9959 4.2430 O.2 1 LIG1 -0.2696 35 O -5.7425 1.4831 2.7328 O.3 1 LIG1 -0.4933 36 F -0.5933 -0.5257 -5.6948 F 1 LIG1 -0.2046 37 H -3.7546 -1.3607 -2.5650 H 1 LIG1 0.0619 38 H -2.3468 -0.3492 -0.7687 H 1 LIG1 0.0636 39 H -5.6972 4.6746 5.9638 H 1 LIG1 0.0637 40 H -6.7780 2.7704 4.7652 H 1 LIG1 0.0655 41 H -2.9124 -1.4421 -4.9138 H 1 LIG1 0.0646 42 H 2.8045 1.4168 0.2217 H 1 LIG1 0.0640 43 H -2.2852 4.4011 3.3220 H 1 LIG1 0.0656 44 H 3.5722 2.6588 2.4653 H 1 LIG1 0.0807 45 H 1.2311 6.7052 7.4127 H 1 LIG1 0.0778 46 H -0.1230 5.5221 6.8971 H 1 LIG1 0.0778 47 H -0.4187 6.7280 8.2679 H 1 LIG1 0.0778 48 H 1.0911 8.9928 6.9326 H 1 LIG1 0.0778 49 H -0.5849 9.1550 7.7474 H 1 LIG1 0.0778 50 H -0.3537 9.6851 5.9907 H 1 LIG1 0.0778 51 H -6.0454 -0.5928 2.6029 H 1 LIG1 0.0660 52 H -5.7851 0.0946 4.3230 H 1 LIG1 0.0660 53 H -4.3593 -0.0374 3.1525 H 1 LIG1 0.0660 54 H -2.3304 7.2491 7.0870 H 1 LIG1 0.0913 55 H -2.2010 8.4127 5.6517 H 1 LIG1 0.0913 56 H 1.3947 3.3973 3.7684 H 1 LIG1 0.1668 57 H 0.2350 2.5683 -4.1628 H 1 LIG1 0.1453 58 H 2.0820 2.3957 -4.4348 H 1 LIG1 0.1453 59 H 1.1271 0.6079 -1.2433 H 1 LIG1 0.1536 60 H -3.8779 1.9602 1.1430 H 1 LIG1 0.1551 61 H -3.8879 6.1359 6.2059 H 1 LIG1 0.1550 62 H 0.1145 7.3959 5.3182 H 1 LIG1 0.2033 @BOND 1 1 2 ar 2 1 5 ar 3 1 37 1 4 2 12 ar 5 2 38 1 6 3 4 ar 7 3 11 ar 8 3 39 1 9 4 14 ar 10 4 40 1 11 5 15 ar 12 5 41 1 13 6 8 ar 14 6 9 ar 15 6 42 1 16 7 11 ar 17 7 13 ar 18 7 43 1 19 8 27 ar 20 8 44 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 31 1 27 12 29 1 28 13 14 ar 29 13 30 1 30 14 35 1 31 15 36 1 32 16 25 ar 33 16 27 ar 34 17 26 ar 35 17 29 1 36 18 25 ar 37 18 26 ar 38 18 30 1 39 19 28 am 40 19 33 2 41 20 24 1 42 20 31 am 43 20 34 2 44 21 32 1 45 21 45 1 46 21 46 1 47 21 47 1 48 22 32 1 49 22 48 1 50 22 49 1 51 22 50 1 52 23 35 1 53 23 51 1 54 23 52 1 55 23 53 1 56 24 32 1 57 24 54 1 58 24 55 1 59 27 56 1 60 28 57 1 61 28 58 1 62 29 59 1 63 30 60 1 64 31 61 1 65 32 62 1 @MOLECULE 2_11 62 65 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -2.7555 0.1344 -3.4121 C.ar 1 LIG1 -0.0573 2 C -1.9701 0.6805 -2.3969 C.ar 1 LIG1 -0.0396 3 C -5.1829 4.1941 5.1165 C.ar 1 LIG1 -0.0369 4 C -5.7868 3.1301 4.4468 C.ar 1 LIG1 -0.0164 5 C -2.2890 -0.9577 -4.1439 C.ar 1 LIG1 -0.0256 6 C 2.1392 1.8456 0.9878 C.ar 1 LIG1 -0.0318 7 C -3.2764 4.0413 3.6404 C.ar 1 LIG1 -0.0156 8 C 2.5330 2.4860 2.1436 C.ar 1 LIG1 0.0042 9 C 0.7209 1.8398 0.9654 C.ar 1 LIG1 0.0588 10 C -0.2516 -0.9574 -2.8454 C.ar 1 LIG1 0.0927 11 C -3.9277 4.6498 4.7133 C.ar 1 LIG1 0.0355 12 C -0.7182 0.1346 -2.1136 C.ar 1 LIG1 0.0474 13 C -3.8802 2.9772 2.9707 C.ar 1 LIG1 0.0775 14 C -5.1355 2.5215 3.3738 C.ar 1 LIG1 0.1413 15 C -1.0370 -1.5035 -3.8605 C.ar 1 LIG1 0.1373 16 C 0.2949 2.4844 2.1203 C.ar 1 LIG1 0.1451 17 C -0.2737 1.3685 0.1098 C.ar 1 LIG1 0.1373 18 C -1.8422 2.1996 1.5904 C.ar 1 LIG1 0.2232 19 C 1.0526 -1.5476 -2.5710 C.cat 1 LIG1 0.2461 20 C -2.0772 6.3078 5.1268 C.cat 1 LIG1 0.2624 21 C 0.1078 6.5750 7.2684 C.3 1 LIG1 -0.0429 22 C -0.0359 8.9221 6.7758 C.3 1 LIG1 -0.0429 23 C -5.4772 0.1726 3.2281 C.3 1 LIG1 0.0789 24 C -1.8016 7.4416 6.0955 C.3 1 LIG1 0.0458 25 N -0.9777 2.6999 2.4966 N.ar 1 LIG1 -0.1963 26 N -1.5745 1.5542 0.4328 N.ar 1 LIG1 -0.1984 27 N 1.4054 2.8703 2.8229 N.ar 1 LIG1 -0.3456 28 N 1.1110 -2.5751 -1.6361 N.am 1 LIG1 -0.3252 29 N 0.0607 0.7029 -1.0836 N.pl3 1 LIG1 -0.2981 30 N -3.2126 2.3730 1.8905 N.pl3 1 LIG1 -0.2806 31 N -3.3240 5.7142 5.3837 N.am 1 LIG1 -0.2811 32 N -0.3823 7.5728 6.3063 N.4 1 LIG1 0.2375 33 O 2.0784 -1.1375 -3.1382 O.2 1 LIG1 -0.2703 34 O -1.2853 5.9959 4.2430 O.2 1 LIG1 -0.2696 35 O -5.7425 1.4831 2.7328 O.3 1 LIG1 -0.4933 36 F -0.5998 -2.5530 -4.5712 F 1 LIG1 -0.2046 37 H -3.7441 0.5655 -3.6359 H 1 LIG1 0.0619 38 H -2.3385 1.5428 -1.8190 H 1 LIG1 0.0636 39 H -5.6972 4.6746 5.9638 H 1 LIG1 0.0637 40 H -6.7780 2.7704 4.7652 H 1 LIG1 0.0655 41 H -2.9092 -1.3890 -4.9455 H 1 LIG1 0.0646 42 H 2.8045 1.4168 0.2217 H 1 LIG1 0.0640 43 H -2.2852 4.4011 3.3220 H 1 LIG1 0.0656 44 H 3.5722 2.6588 2.4653 H 1 LIG1 0.0807 45 H 1.2311 6.7052 7.4127 H 1 LIG1 0.0778 46 H -0.1230 5.5221 6.8971 H 1 LIG1 0.0778 47 H -0.4187 6.7280 8.2679 H 1 LIG1 0.0778 48 H 1.0911 8.9928 6.9326 H 1 LIG1 0.0778 49 H -0.5849 9.1550 7.7474 H 1 LIG1 0.0778 50 H -0.3537 9.6851 5.9907 H 1 LIG1 0.0778 51 H -6.0454 -0.5928 2.6029 H 1 LIG1 0.0660 52 H -5.7851 0.0946 4.3230 H 1 LIG1 0.0660 53 H -4.3593 -0.0374 3.1525 H 1 LIG1 0.0660 54 H -2.3304 7.2491 7.0870 H 1 LIG1 0.0913 55 H -2.2010 8.4127 5.6517 H 1 LIG1 0.0913 56 H 1.3947 3.3973 3.7684 H 1 LIG1 0.1668 57 H 0.2057 -2.9188 -1.1523 H 1 LIG1 0.1453 58 H 2.0618 -3.0314 -1.3920 H 1 LIG1 0.1453 59 H 1.1271 0.6079 -1.2433 H 1 LIG1 0.1536 60 H -3.8779 1.9602 1.1430 H 1 LIG1 0.1551 61 H -3.8879 6.1359 6.2059 H 1 LIG1 0.1550 62 H 0.1145 7.3959 5.3182 H 1 LIG1 0.2033 @BOND 1 1 2 ar 2 1 5 ar 3 1 37 1 4 2 12 ar 5 2 38 1 6 3 4 ar 7 3 11 ar 8 3 39 1 9 4 14 ar 10 4 40 1 11 5 15 ar 12 5 41 1 13 6 8 ar 14 6 9 ar 15 6 42 1 16 7 11 ar 17 7 13 ar 18 7 43 1 19 8 27 ar 20 8 44 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 31 1 27 12 29 1 28 13 14 ar 29 13 30 1 30 14 35 1 31 15 36 1 32 16 25 ar 33 16 27 ar 34 17 26 ar 35 17 29 1 36 18 25 ar 37 18 26 ar 38 18 30 1 39 19 28 am 40 19 33 2 41 20 24 1 42 20 31 am 43 20 34 2 44 21 32 1 45 21 45 1 46 21 46 1 47 21 47 1 48 22 32 1 49 22 48 1 50 22 49 1 51 22 50 1 52 23 35 1 53 23 51 1 54 23 52 1 55 23 53 1 56 24 32 1 57 24 54 1 58 24 55 1 59 27 56 1 60 28 57 1 61 28 58 1 62 29 59 1 63 30 60 1 64 31 61 1 65 32 62 1 @MOLECULE 2_12 62 65 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C 0.4708 6.3625 4.6102 C.ar 1 LIG1 -0.0573 2 C 0.5066 5.2745 3.7382 C.ar 1 LIG1 -0.0396 3 C -5.1827 4.1692 5.1306 C.ar 1 LIG1 -0.0369 4 C -5.7807 4.1671 3.8705 C.ar 1 LIG1 -0.0164 5 C 1.1957 6.3259 5.8014 C.ar 1 LIG1 -0.0256 6 C 1.9927 1.5647 0.4814 C.ar 1 LIG1 -0.0318 7 C -3.2822 2.9793 4.2308 C.ar 1 LIG1 -0.0156 8 C 1.7112 0.9101 -0.6990 C.ar 1 LIG1 0.0042 9 C 0.7556 1.9065 1.0852 C.ar 1 LIG1 0.0588 10 C 1.9921 4.1130 5.2486 C.ar 1 LIG1 0.0927 11 C -3.9334 3.5754 5.3108 C.ar 1 LIG1 0.0355 12 C 1.2672 4.1497 4.0574 C.ar 1 LIG1 0.0474 13 C -3.8802 2.9772 2.9707 C.ar 1 LIG1 0.0775 14 C -5.1295 3.5711 2.7905 C.ar 1 LIG1 0.1413 15 C 1.9563 5.2011 6.1206 C.ar 1 LIG1 0.1373 16 C -0.2479 1.4427 0.2435 C.ar 1 LIG1 0.1451 17 C 0.3449 2.5556 2.2486 C.ar 1 LIG1 0.1373 18 C -1.8422 2.1996 1.5904 C.ar 1 LIG1 0.2232 19 C 2.7950 2.9506 5.6076 C.cat 1 LIG1 0.2461 20 C -2.0950 3.0359 6.9459 C.cat 1 LIG1 0.2624 21 C -0.0731 3.8860 9.9412 C.3 1 LIG1 -0.0429 22 C -0.8822 5.4654 8.3215 C.3 1 LIG1 -0.0429 23 C -7.0070 4.2092 1.4777 C.3 1 LIG1 0.0789 24 C -1.8247 3.2576 8.4216 C.3 1 LIG1 0.0458 25 N -1.5737 1.5560 0.4362 N.ar 1 LIG1 -0.1963 26 N -0.9767 2.7016 2.4999 N.ar 1 LIG1 -0.1984 27 N 0.3481 0.8409 -0.8329 N.ar 1 LIG1 -0.3456 28 N 2.1787 1.9437 6.3420 N.am 1 LIG1 -0.3252 29 N 1.2886 3.0595 3.1621 N.pl3 1 LIG1 -0.2981 30 N -3.2126 2.3730 1.8905 N.pl3 1 LIG1 -0.2806 31 N -3.3357 3.5776 6.5715 N.am 1 LIG1 -0.2811 32 N -0.6279 4.0423 8.5888 N.4 1 LIG1 0.2375 33 O 3.9913 2.8683 5.2845 O.2 1 LIG1 -0.2703 34 O -1.2956 2.4612 6.2139 O.2 1 LIG1 -0.2696 35 O -5.7308 3.5795 1.5673 O.3 1 LIG1 -0.4933 36 F 2.6484 5.1781 7.2686 F 1 LIG1 -0.2046 37 H -0.1299 7.2507 4.3582 H 1 LIG1 0.0619 38 H -0.0657 5.3035 2.7975 H 1 LIG1 0.0636 39 H -5.6970 4.6398 5.9835 H 1 LIG1 0.0637 40 H -6.7672 4.6361 3.7282 H 1 LIG1 0.0655 41 H 1.1675 7.1852 6.4899 H 1 LIG1 0.0646 42 H 2.9953 1.7825 0.8823 H 1 LIG1 0.0640 43 H -2.2958 2.5103 4.3731 H 1 LIG1 0.0656 44 H 2.4520 0.5121 -1.4104 H 1 LIG1 0.0807 45 H 0.8705 4.5179 10.0408 H 1 LIG1 0.0778 46 H 0.1625 2.7897 10.1469 H 1 LIG1 0.0778 47 H -0.8425 4.2386 10.7049 H 1 LIG1 0.0778 48 H 0.0820 6.0572 8.4621 H 1 LIG1 0.0778 49 H -1.6926 5.8595 9.0198 H 1 LIG1 0.0778 50 H -1.2428 5.5862 7.2468 H 1 LIG1 0.0778 51 H -7.3896 4.1429 0.4059 H 1 LIG1 0.0660 52 H -6.9331 5.2991 1.8037 H 1 LIG1 0.0660 53 H -7.7380 3.6748 2.1703 H 1 LIG1 0.0660 54 H -1.7166 2.2566 8.9564 H 1 LIG1 0.0913 55 H -2.7038 3.8219 8.8780 H 1 LIG1 0.0913 56 H -0.1759 0.3816 -1.6613 H 1 LIG1 0.1668 57 H 1.1348 2.0337 6.6141 H 1 LIG1 0.1453 58 H 2.7427 1.0697 6.6417 H 1 LIG1 0.1453 59 H 2.2149 2.4998 3.1821 H 1 LIG1 0.1536 60 H -3.8779 1.9602 1.1430 H 1 LIG1 0.1551 61 H -3.8996 4.0576 7.3611 H 1 LIG1 0.1550 62 H 0.1199 3.6637 7.8459 H 1 LIG1 0.2033 @BOND 1 1 2 ar 2 1 5 ar 3 1 37 1 4 2 12 ar 5 2 38 1 6 3 4 ar 7 3 11 ar 8 3 39 1 9 4 14 ar 10 4 40 1 11 5 15 ar 12 5 41 1 13 6 8 ar 14 6 9 ar 15 6 42 1 16 7 11 ar 17 7 13 ar 18 7 43 1 19 8 27 ar 20 8 44 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 31 1 27 12 29 1 28 13 14 ar 29 13 30 1 30 14 35 1 31 15 36 1 32 16 25 ar 33 16 27 ar 34 17 26 ar 35 17 29 1 36 18 25 ar 37 18 26 ar 38 18 30 1 39 19 28 am 40 19 33 2 41 20 24 1 42 20 31 am 43 20 34 2 44 21 32 1 45 21 45 1 46 21 46 1 47 21 47 1 48 22 32 1 49 22 48 1 50 22 49 1 51 22 50 1 52 23 35 1 53 23 51 1 54 23 52 1 55 23 53 1 56 24 32 1 57 24 54 1 58 24 55 1 59 27 56 1 60 28 57 1 61 28 58 1 62 29 59 1 63 30 60 1 64 31 61 1 65 32 62 1 @MOLECULE 2_13 62 65 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -2.7555 0.1344 -3.4121 C.ar 1 LIG1 -0.0573 2 C -1.9701 0.6805 -2.3969 C.ar 1 LIG1 -0.0396 3 C -5.1827 4.1692 5.1306 C.ar 1 LIG1 -0.0369 4 C -5.7807 4.1671 3.8705 C.ar 1 LIG1 -0.0164 5 C -2.2890 -0.9577 -4.1439 C.ar 1 LIG1 -0.0256 6 C 2.1392 1.8456 0.9878 C.ar 1 LIG1 -0.0318 7 C -3.2822 2.9793 4.2308 C.ar 1 LIG1 -0.0156 8 C 2.5330 2.4860 2.1436 C.ar 1 LIG1 0.0042 9 C 0.7209 1.8398 0.9654 C.ar 1 LIG1 0.0588 10 C -0.2516 -0.9574 -2.8454 C.ar 1 LIG1 0.0927 11 C -3.9334 3.5754 5.3108 C.ar 1 LIG1 0.0355 12 C -0.7182 0.1346 -2.1136 C.ar 1 LIG1 0.0474 13 C -3.8802 2.9772 2.9707 C.ar 1 LIG1 0.0775 14 C -5.1295 3.5711 2.7905 C.ar 1 LIG1 0.1413 15 C -1.0370 -1.5035 -3.8605 C.ar 1 LIG1 0.1373 16 C 0.2949 2.4844 2.1203 C.ar 1 LIG1 0.1451 17 C -0.2737 1.3685 0.1098 C.ar 1 LIG1 0.1373 18 C -1.8422 2.1996 1.5904 C.ar 1 LIG1 0.2232 19 C 1.0526 -1.5476 -2.5710 C.cat 1 LIG1 0.2461 20 C -2.0950 3.0359 6.9459 C.cat 1 LIG1 0.2624 21 C -1.7932 0.9907 9.2170 C.3 1 LIG1 -0.0429 22 C -0.2862 2.6124 10.1505 C.3 1 LIG1 -0.0429 23 C -5.4519 4.6891 0.7164 C.3 1 LIG1 0.0789 24 C -1.8247 3.2576 8.4216 C.3 1 LIG1 0.0458 25 N -0.9777 2.6999 2.4966 N.ar 1 LIG1 -0.1963 26 N -1.5745 1.5542 0.4328 N.ar 1 LIG1 -0.1984 27 N 1.4054 2.8703 2.8229 N.ar 1 LIG1 -0.3456 28 N 1.1110 -2.5751 -1.6361 N.am 1 LIG1 -0.3252 29 N 0.0607 0.7029 -1.0836 N.pl3 1 LIG1 -0.2981 30 N -3.2126 2.3730 1.8905 N.pl3 1 LIG1 -0.2806 31 N -3.3357 3.5776 6.5715 N.am 1 LIG1 -0.2811 32 N -0.9981 2.1945 8.9341 N.4 1 LIG1 0.2375 33 O 2.0784 -1.1375 -3.1382 O.2 1 LIG1 -0.2703 34 O -1.2956 2.4612 6.2139 O.2 1 LIG1 -0.2696 35 O -5.7308 3.5795 1.5673 O.3 1 LIG1 -0.4933 36 F -0.5998 -2.5530 -4.5712 F 1 LIG1 -0.2046 37 H -3.7441 0.5655 -3.6359 H 1 LIG1 0.0619 38 H -2.3385 1.5428 -1.8190 H 1 LIG1 0.0636 39 H -5.6970 4.6398 5.9835 H 1 LIG1 0.0637 40 H -6.7672 4.6361 3.7282 H 1 LIG1 0.0655 41 H -2.9092 -1.3890 -4.9455 H 1 LIG1 0.0646 42 H 2.8045 1.4168 0.2217 H 1 LIG1 0.0640 43 H -2.2958 2.5103 4.3731 H 1 LIG1 0.0656 44 H 3.5722 2.6588 2.4653 H 1 LIG1 0.0807 45 H -1.1117 0.1705 9.6199 H 1 LIG1 0.0778 46 H -2.3217 0.6356 8.2714 H 1 LIG1 0.0778 47 H -2.5838 1.2392 9.9998 H 1 LIG1 0.0778 48 H 0.3572 1.7511 10.5298 H 1 LIG1 0.0778 49 H -1.0301 2.9324 10.9529 H 1 LIG1 0.0778 50 H 0.3842 3.5014 9.9056 H 1 LIG1 0.0778 51 H -6.0167 4.5665 -0.2663 H 1 LIG1 0.0660 52 H -4.3313 4.7646 0.5208 H 1 LIG1 0.0660 53 H -5.7938 5.6488 1.2279 H 1 LIG1 0.0660 54 H -2.8068 3.3052 8.9985 H 1 LIG1 0.0913 55 H -1.2764 4.2485 8.5525 H 1 LIG1 0.0913 56 H 1.3947 3.3973 3.7684 H 1 LIG1 0.1668 57 H 0.2057 -2.9188 -1.1523 H 1 LIG1 0.1453 58 H 2.0618 -3.0314 -1.3920 H 1 LIG1 0.1453 59 H 1.1271 0.6079 -1.2433 H 1 LIG1 0.1536 60 H -3.8779 1.9602 1.1430 H 1 LIG1 0.1551 61 H -3.8996 4.0576 7.3611 H 1 LIG1 0.1550 62 H -0.2455 1.9518 8.1410 H 1 LIG1 0.2033 @BOND 1 1 2 ar 2 1 5 ar 3 1 37 1 4 2 12 ar 5 2 38 1 6 3 4 ar 7 3 11 ar 8 3 39 1 9 4 14 ar 10 4 40 1 11 5 15 ar 12 5 41 1 13 6 8 ar 14 6 9 ar 15 6 42 1 16 7 11 ar 17 7 13 ar 18 7 43 1 19 8 27 ar 20 8 44 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 31 1 27 12 29 1 28 13 14 ar 29 13 30 1 30 14 35 1 31 15 36 1 32 16 25 ar 33 16 27 ar 34 17 26 ar 35 17 29 1 36 18 25 ar 37 18 26 ar 38 18 30 1 39 19 28 am 40 19 33 2 41 20 24 1 42 20 31 am 43 20 34 2 44 21 32 1 45 21 45 1 46 21 46 1 47 21 47 1 48 22 32 1 49 22 48 1 50 22 49 1 51 22 50 1 52 23 35 1 53 23 51 1 54 23 52 1 55 23 53 1 56 24 32 1 57 24 54 1 58 24 55 1 59 27 56 1 60 28 57 1 61 28 58 1 62 29 59 1 63 30 60 1 64 31 61 1 65 32 62 1 @MOLECULE 2_14 62 65 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -2.7619 -0.9503 -2.8087 C.ar 1 LIG1 -0.0573 2 C -1.9753 -0.3851 -1.8050 C.ar 1 LIG1 -0.0396 3 C -5.1827 4.1692 5.1306 C.ar 1 LIG1 -0.0369 4 C -5.7807 4.1671 3.8705 C.ar 1 LIG1 -0.0164 5 C -2.2913 -0.9958 -4.1211 C.ar 1 LIG1 -0.0256 6 C 2.1392 1.8456 0.9878 C.ar 1 LIG1 -0.0318 7 C -3.2822 2.9793 4.2308 C.ar 1 LIG1 -0.0156 8 C 2.5330 2.4860 2.1436 C.ar 1 LIG1 0.0042 9 C 0.7209 1.8398 0.9654 C.ar 1 LIG1 0.0588 10 C -0.2476 0.0891 -3.4259 C.ar 1 LIG1 0.0927 11 C -3.9334 3.5754 5.3108 C.ar 1 LIG1 0.0355 12 C -0.7182 0.1346 -2.1136 C.ar 1 LIG1 0.0474 13 C -3.8802 2.9772 2.9707 C.ar 1 LIG1 0.0775 14 C -5.1295 3.5711 2.7905 C.ar 1 LIG1 0.1413 15 C -1.0342 -0.4761 -4.4296 C.ar 1 LIG1 0.1373 16 C 0.2949 2.4844 2.1203 C.ar 1 LIG1 0.1451 17 C -0.2737 1.3685 0.1098 C.ar 1 LIG1 0.1373 18 C -1.8422 2.1996 1.5904 C.ar 1 LIG1 0.2232 19 C 1.0618 0.6249 -3.7767 C.cat 1 LIG1 0.2461 20 C -2.0950 3.0359 6.9459 C.cat 1 LIG1 0.2624 21 C -1.7932 0.9907 9.2170 C.3 1 LIG1 -0.0429 22 C -0.2862 2.6124 10.1505 C.3 1 LIG1 -0.0429 23 C -5.4519 4.6891 0.7164 C.3 1 LIG1 0.0789 24 C -1.8247 3.2576 8.4216 C.3 1 LIG1 0.0458 25 N -0.9777 2.6999 2.4966 N.ar 1 LIG1 -0.1963 26 N -1.5745 1.5542 0.4328 N.ar 1 LIG1 -0.1984 27 N 1.4054 2.8703 2.8229 N.ar 1 LIG1 -0.3456 28 N 1.1314 1.9616 -4.1525 N.am 1 LIG1 -0.3252 29 N 0.0607 0.7029 -1.0836 N.pl3 1 LIG1 -0.2981 30 N -3.2126 2.3730 1.8905 N.pl3 1 LIG1 -0.2806 31 N -3.3357 3.5776 6.5715 N.am 1 LIG1 -0.2811 32 N -0.9981 2.1945 8.9341 N.4 1 LIG1 0.2375 33 O 2.0773 -0.0897 -3.7576 O.2 1 LIG1 -0.2703 34 O -1.2956 2.4612 6.2139 O.2 1 LIG1 -0.2696 35 O -5.7308 3.5795 1.5673 O.3 1 LIG1 -0.4933 36 F -0.5933 -0.5257 -5.6948 F 1 LIG1 -0.2046 37 H -3.7546 -1.3607 -2.5650 H 1 LIG1 0.0619 38 H -2.3468 -0.3492 -0.7687 H 1 LIG1 0.0636 39 H -5.6970 4.6398 5.9835 H 1 LIG1 0.0637 40 H -6.7672 4.6361 3.7282 H 1 LIG1 0.0655 41 H -2.9124 -1.4421 -4.9138 H 1 LIG1 0.0646 42 H 2.8045 1.4168 0.2217 H 1 LIG1 0.0640 43 H -2.2958 2.5103 4.3731 H 1 LIG1 0.0656 44 H 3.5722 2.6588 2.4653 H 1 LIG1 0.0807 45 H -1.1117 0.1705 9.6199 H 1 LIG1 0.0778 46 H -2.3217 0.6356 8.2714 H 1 LIG1 0.0778 47 H -2.5838 1.2392 9.9998 H 1 LIG1 0.0778 48 H 0.3572 1.7511 10.5298 H 1 LIG1 0.0778 49 H -1.0301 2.9324 10.9529 H 1 LIG1 0.0778 50 H 0.3842 3.5014 9.9056 H 1 LIG1 0.0778 51 H -6.0167 4.5665 -0.2663 H 1 LIG1 0.0660 52 H -4.3313 4.7646 0.5208 H 1 LIG1 0.0660 53 H -5.7938 5.6488 1.2279 H 1 LIG1 0.0660 54 H -2.8068 3.3052 8.9985 H 1 LIG1 0.0913 55 H -1.2764 4.2485 8.5525 H 1 LIG1 0.0913 56 H 1.3947 3.3973 3.7684 H 1 LIG1 0.1668 57 H 0.2350 2.5683 -4.1628 H 1 LIG1 0.1453 58 H 2.0820 2.3957 -4.4348 H 1 LIG1 0.1453 59 H 1.1271 0.6079 -1.2433 H 1 LIG1 0.1536 60 H -3.8779 1.9602 1.1430 H 1 LIG1 0.1551 61 H -3.8996 4.0576 7.3611 H 1 LIG1 0.1550 62 H -0.2455 1.9518 8.1410 H 1 LIG1 0.2033 @BOND 1 1 2 ar 2 1 5 ar 3 1 37 1 4 2 12 ar 5 2 38 1 6 3 4 ar 7 3 11 ar 8 3 39 1 9 4 14 ar 10 4 40 1 11 5 15 ar 12 5 41 1 13 6 8 ar 14 6 9 ar 15 6 42 1 16 7 11 ar 17 7 13 ar 18 7 43 1 19 8 27 ar 20 8 44 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 31 1 27 12 29 1 28 13 14 ar 29 13 30 1 30 14 35 1 31 15 36 1 32 16 25 ar 33 16 27 ar 34 17 26 ar 35 17 29 1 36 18 25 ar 37 18 26 ar 38 18 30 1 39 19 28 am 40 19 33 2 41 20 24 1 42 20 31 am 43 20 34 2 44 21 32 1 45 21 45 1 46 21 46 1 47 21 47 1 48 22 32 1 49 22 48 1 50 22 49 1 51 22 50 1 52 23 35 1 53 23 51 1 54 23 52 1 55 23 53 1 56 24 32 1 57 24 54 1 58 24 55 1 59 27 56 1 60 28 57 1 61 28 58 1 62 29 59 1 63 30 60 1 64 31 61 1 65 32 62 1 @MOLECULE 2_15 62 65 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -2.7555 0.1344 -3.4121 C.ar 1 LIG1 -0.0573 2 C -1.9701 0.6805 -2.3969 C.ar 1 LIG1 -0.0396 3 C -5.1827 4.1692 5.1306 C.ar 1 LIG1 -0.0369 4 C -5.7807 4.1671 3.8705 C.ar 1 LIG1 -0.0164 5 C -2.2890 -0.9577 -4.1439 C.ar 1 LIG1 -0.0256 6 C 2.1392 1.8456 0.9878 C.ar 1 LIG1 -0.0318 7 C -3.2822 2.9793 4.2308 C.ar 1 LIG1 -0.0156 8 C 2.5330 2.4860 2.1436 C.ar 1 LIG1 0.0042 9 C 0.7209 1.8398 0.9654 C.ar 1 LIG1 0.0588 10 C -0.2516 -0.9574 -2.8454 C.ar 1 LIG1 0.0927 11 C -3.9334 3.5754 5.3108 C.ar 1 LIG1 0.0355 12 C -0.7182 0.1346 -2.1136 C.ar 1 LIG1 0.0474 13 C -3.8802 2.9772 2.9707 C.ar 1 LIG1 0.0775 14 C -5.1295 3.5711 2.7905 C.ar 1 LIG1 0.1413 15 C -1.0370 -1.5035 -3.8605 C.ar 1 LIG1 0.1373 16 C 0.2949 2.4844 2.1203 C.ar 1 LIG1 0.1451 17 C -0.2737 1.3685 0.1098 C.ar 1 LIG1 0.1373 18 C -1.8422 2.1996 1.5904 C.ar 1 LIG1 0.2232 19 C 1.0526 -1.5476 -2.5710 C.cat 1 LIG1 0.2461 20 C -3.8320 4.1222 7.7675 C.cat 1 LIG1 0.2624 21 C -2.2677 6.1744 9.4327 C.3 1 LIG1 -0.0429 22 C -2.4967 4.5576 11.1950 C.3 1 LIG1 -0.0429 23 C -5.4519 4.6891 0.7164 C.3 1 LIG1 0.0789 24 C -2.8604 3.9052 8.9114 C.3 1 LIG1 0.0458 25 N -0.9777 2.6999 2.4966 N.ar 1 LIG1 -0.1963 26 N -1.5745 1.5542 0.4328 N.ar 1 LIG1 -0.1984 27 N 1.4054 2.8703 2.8229 N.ar 1 LIG1 -0.3456 28 N 1.1110 -2.5751 -1.6361 N.am 1 LIG1 -0.3252 29 N 0.0607 0.7029 -1.0836 N.pl3 1 LIG1 -0.2981 30 N -3.2126 2.3730 1.8905 N.pl3 1 LIG1 -0.2806 31 N -3.3357 3.5776 6.5715 N.am 1 LIG1 -0.2811 32 N -2.9883 4.9709 9.8727 N.4 1 LIG1 0.2375 33 O 2.0784 -1.1375 -3.1382 O.2 1 LIG1 -0.2703 34 O -4.9056 4.6959 7.9213 O.2 1 LIG1 -0.2696 35 O -5.7308 3.5795 1.5673 O.3 1 LIG1 -0.4933 36 F -0.5998 -2.5530 -4.5712 F 1 LIG1 -0.2046 37 H -3.7441 0.5655 -3.6359 H 1 LIG1 0.0619 38 H -2.3385 1.5428 -1.8190 H 1 LIG1 0.0636 39 H -5.6970 4.6398 5.9835 H 1 LIG1 0.0637 40 H -6.7672 4.6361 3.7282 H 1 LIG1 0.0655 41 H -2.9092 -1.3890 -4.9455 H 1 LIG1 0.0646 42 H 2.8045 1.4168 0.2217 H 1 LIG1 0.0640 43 H -2.2958 2.5103 4.3731 H 1 LIG1 0.0656 44 H 3.5722 2.6588 2.4653 H 1 LIG1 0.0807 45 H -2.3883 6.9967 10.2130 H 1 LIG1 0.0778 46 H -2.6658 6.5261 8.4240 H 1 LIG1 0.0778 47 H -1.1609 5.9271 9.3168 H 1 LIG1 0.0778 48 H -2.6116 5.4209 11.9306 H 1 LIG1 0.0778 49 H -1.4042 4.2389 11.1280 H 1 LIG1 0.0778 50 H -3.1094 3.6689 11.5616 H 1 LIG1 0.0778 51 H -6.0167 4.5665 -0.2663 H 1 LIG1 0.0660 52 H -4.3313 4.7646 0.5208 H 1 LIG1 0.0660 53 H -5.7938 5.6488 1.2279 H 1 LIG1 0.0660 54 H -1.7921 3.8579 8.5164 H 1 LIG1 0.0913 55 H -3.1047 2.9155 9.4216 H 1 LIG1 0.0913 56 H 1.3947 3.3973 3.7684 H 1 LIG1 0.1668 57 H 0.2057 -2.9188 -1.1523 H 1 LIG1 0.1453 58 H 2.0618 -3.0314 -1.3920 H 1 LIG1 0.1453 59 H 1.1271 0.6079 -1.2433 H 1 LIG1 0.1536 60 H -3.8779 1.9602 1.1430 H 1 LIG1 0.1551 61 H -2.3669 3.0991 6.6362 H 1 LIG1 0.1550 62 H -4.0791 5.2123 9.9526 H 1 LIG1 0.2033 @BOND 1 1 2 ar 2 1 5 ar 3 1 37 1 4 2 12 ar 5 2 38 1 6 3 4 ar 7 3 11 ar 8 3 39 1 9 4 14 ar 10 4 40 1 11 5 15 ar 12 5 41 1 13 6 8 ar 14 6 9 ar 15 6 42 1 16 7 11 ar 17 7 13 ar 18 7 43 1 19 8 27 ar 20 8 44 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 31 1 27 12 29 1 28 13 14 ar 29 13 30 1 30 14 35 1 31 15 36 1 32 16 25 ar 33 16 27 ar 34 17 26 ar 35 17 29 1 36 18 25 ar 37 18 26 ar 38 18 30 1 39 19 28 am 40 19 33 2 41 20 24 1 42 20 31 am 43 20 34 2 44 21 32 1 45 21 45 1 46 21 46 1 47 21 47 1 48 22 32 1 49 22 48 1 50 22 49 1 51 22 50 1 52 23 35 1 53 23 51 1 54 23 52 1 55 23 53 1 56 24 32 1 57 24 54 1 58 24 55 1 59 27 56 1 60 28 57 1 61 28 58 1 62 29 59 1 63 30 60 1 64 31 61 1 65 32 62 1 @MOLECULE 2_16 62 65 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -2.7619 -0.9503 -2.8087 C.ar 1 LIG1 -0.0573 2 C -1.9753 -0.3851 -1.8050 C.ar 1 LIG1 -0.0396 3 C -5.1827 4.1692 5.1306 C.ar 1 LIG1 -0.0369 4 C -5.7807 4.1671 3.8705 C.ar 1 LIG1 -0.0164 5 C -2.2913 -0.9958 -4.1211 C.ar 1 LIG1 -0.0256 6 C 2.1392 1.8456 0.9878 C.ar 1 LIG1 -0.0318 7 C -3.2822 2.9793 4.2308 C.ar 1 LIG1 -0.0156 8 C 2.5330 2.4860 2.1436 C.ar 1 LIG1 0.0042 9 C 0.7209 1.8398 0.9654 C.ar 1 LIG1 0.0588 10 C -0.2476 0.0891 -3.4259 C.ar 1 LIG1 0.0927 11 C -3.9334 3.5754 5.3108 C.ar 1 LIG1 0.0355 12 C -0.7182 0.1346 -2.1136 C.ar 1 LIG1 0.0474 13 C -3.8802 2.9772 2.9707 C.ar 1 LIG1 0.0775 14 C -5.1295 3.5711 2.7905 C.ar 1 LIG1 0.1413 15 C -1.0342 -0.4761 -4.4296 C.ar 1 LIG1 0.1373 16 C 0.2949 2.4844 2.1203 C.ar 1 LIG1 0.1451 17 C -0.2737 1.3685 0.1098 C.ar 1 LIG1 0.1373 18 C -1.8422 2.1996 1.5904 C.ar 1 LIG1 0.2232 19 C 1.0618 0.6249 -3.7767 C.cat 1 LIG1 0.2461 20 C -3.8320 4.1222 7.7675 C.cat 1 LIG1 0.2624 21 C -2.2677 6.1744 9.4327 C.3 1 LIG1 -0.0429 22 C -2.4967 4.5576 11.1950 C.3 1 LIG1 -0.0429 23 C -5.4519 4.6891 0.7164 C.3 1 LIG1 0.0789 24 C -2.8604 3.9052 8.9114 C.3 1 LIG1 0.0458 25 N -0.9777 2.6999 2.4966 N.ar 1 LIG1 -0.1963 26 N -1.5745 1.5542 0.4328 N.ar 1 LIG1 -0.1984 27 N 1.4054 2.8703 2.8229 N.ar 1 LIG1 -0.3456 28 N 1.1314 1.9616 -4.1525 N.am 1 LIG1 -0.3252 29 N 0.0607 0.7029 -1.0836 N.pl3 1 LIG1 -0.2981 30 N -3.2126 2.3730 1.8905 N.pl3 1 LIG1 -0.2806 31 N -3.3357 3.5776 6.5715 N.am 1 LIG1 -0.2811 32 N -2.9883 4.9709 9.8727 N.4 1 LIG1 0.2375 33 O 2.0773 -0.0897 -3.7576 O.2 1 LIG1 -0.2703 34 O -4.9056 4.6959 7.9213 O.2 1 LIG1 -0.2696 35 O -5.7308 3.5795 1.5673 O.3 1 LIG1 -0.4933 36 F -0.5933 -0.5257 -5.6948 F 1 LIG1 -0.2046 37 H -3.7546 -1.3607 -2.5650 H 1 LIG1 0.0619 38 H -2.3468 -0.3492 -0.7687 H 1 LIG1 0.0636 39 H -5.6970 4.6398 5.9835 H 1 LIG1 0.0637 40 H -6.7672 4.6361 3.7282 H 1 LIG1 0.0655 41 H -2.9124 -1.4421 -4.9138 H 1 LIG1 0.0646 42 H 2.8045 1.4168 0.2217 H 1 LIG1 0.0640 43 H -2.2958 2.5103 4.3731 H 1 LIG1 0.0656 44 H 3.5722 2.6588 2.4653 H 1 LIG1 0.0807 45 H -2.3883 6.9967 10.2130 H 1 LIG1 0.0778 46 H -2.6658 6.5261 8.4240 H 1 LIG1 0.0778 47 H -1.1609 5.9271 9.3168 H 1 LIG1 0.0778 48 H -2.6116 5.4209 11.9306 H 1 LIG1 0.0778 49 H -1.4042 4.2389 11.1280 H 1 LIG1 0.0778 50 H -3.1094 3.6689 11.5616 H 1 LIG1 0.0778 51 H -6.0167 4.5665 -0.2663 H 1 LIG1 0.0660 52 H -4.3313 4.7646 0.5208 H 1 LIG1 0.0660 53 H -5.7938 5.6488 1.2279 H 1 LIG1 0.0660 54 H -1.7921 3.8579 8.5164 H 1 LIG1 0.0913 55 H -3.1047 2.9155 9.4216 H 1 LIG1 0.0913 56 H 1.3947 3.3973 3.7684 H 1 LIG1 0.1668 57 H 0.2350 2.5683 -4.1628 H 1 LIG1 0.1453 58 H 2.0820 2.3957 -4.4348 H 1 LIG1 0.1453 59 H 1.1271 0.6079 -1.2433 H 1 LIG1 0.1536 60 H -3.8779 1.9602 1.1430 H 1 LIG1 0.1551 61 H -2.3669 3.0991 6.6362 H 1 LIG1 0.1550 62 H -4.0791 5.2123 9.9526 H 1 LIG1 0.2033 @BOND 1 1 2 ar 2 1 5 ar 3 1 37 1 4 2 12 ar 5 2 38 1 6 3 4 ar 7 3 11 ar 8 3 39 1 9 4 14 ar 10 4 40 1 11 5 15 ar 12 5 41 1 13 6 8 ar 14 6 9 ar 15 6 42 1 16 7 11 ar 17 7 13 ar 18 7 43 1 19 8 27 ar 20 8 44 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 31 1 27 12 29 1 28 13 14 ar 29 13 30 1 30 14 35 1 31 15 36 1 32 16 25 ar 33 16 27 ar 34 17 26 ar 35 17 29 1 36 18 25 ar 37 18 26 ar 38 18 30 1 39 19 28 am 40 19 33 2 41 20 24 1 42 20 31 am 43 20 34 2 44 21 32 1 45 21 45 1 46 21 46 1 47 21 47 1 48 22 32 1 49 22 48 1 50 22 49 1 51 22 50 1 52 23 35 1 53 23 51 1 54 23 52 1 55 23 53 1 56 24 32 1 57 24 54 1 58 24 55 1 59 27 56 1 60 28 57 1 61 28 58 1 62 29 59 1 63 30 60 1 64 31 61 1 65 32 62 1 @MOLECULE 2_17 62 65 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -2.7619 -0.9503 -2.8087 C.ar 1 LIG1 -0.0573 2 C -1.9753 -0.3851 -1.8050 C.ar 1 LIG1 -0.0396 3 C -5.1829 4.1941 5.1165 C.ar 1 LIG1 -0.0369 4 C -5.7868 3.1301 4.4468 C.ar 1 LIG1 -0.0164 5 C -2.2913 -0.9958 -4.1211 C.ar 1 LIG1 -0.0256 6 C 2.1392 1.8456 0.9878 C.ar 1 LIG1 -0.0318 7 C -3.2764 4.0413 3.6404 C.ar 1 LIG1 -0.0156 8 C 2.5330 2.4860 2.1436 C.ar 1 LIG1 0.0042 9 C 0.7209 1.8398 0.9654 C.ar 1 LIG1 0.0588 10 C -0.2476 0.0891 -3.4259 C.ar 1 LIG1 0.0927 11 C -3.9277 4.6498 4.7133 C.ar 1 LIG1 0.0355 12 C -0.7182 0.1346 -2.1136 C.ar 1 LIG1 0.0474 13 C -3.8802 2.9772 2.9707 C.ar 1 LIG1 0.0775 14 C -5.1355 2.5215 3.3738 C.ar 1 LIG1 0.1413 15 C -1.0342 -0.4761 -4.4296 C.ar 1 LIG1 0.1373 16 C 0.2949 2.4844 2.1203 C.ar 1 LIG1 0.1451 17 C -0.2737 1.3685 0.1098 C.ar 1 LIG1 0.1373 18 C -1.8422 2.1996 1.5904 C.ar 1 LIG1 0.2232 19 C 1.0618 0.6249 -3.7767 C.cat 1 LIG1 0.2461 20 C -3.8189 6.4462 6.4756 C.cat 1 LIG1 0.2624 21 C -4.1189 9.5023 6.4270 C.3 1 LIG1 -0.0429 22 C -2.6844 9.4310 8.3530 C.3 1 LIG1 -0.0429 23 C -5.4772 0.1726 3.2281 C.3 1 LIG1 0.0789 24 C -2.8401 7.5241 6.8997 C.3 1 LIG1 0.0458 25 N -0.9777 2.6999 2.4966 N.ar 1 LIG1 -0.1963 26 N -1.5745 1.5542 0.4328 N.ar 1 LIG1 -0.1984 27 N 1.4054 2.8703 2.8229 N.ar 1 LIG1 -0.3456 28 N 1.1314 1.9616 -4.1525 N.am 1 LIG1 -0.3252 29 N 0.0607 0.7029 -1.0836 N.pl3 1 LIG1 -0.2981 30 N -3.2126 2.3730 1.8905 N.pl3 1 LIG1 -0.2806 31 N -3.3240 5.7142 5.3837 N.am 1 LIG1 -0.2811 32 N -3.5537 8.6371 7.4726 N.4 1 LIG1 0.2375 33 O 2.0773 -0.0897 -3.7576 O.2 1 LIG1 -0.2703 34 O -4.8876 6.2701 7.0519 O.2 1 LIG1 -0.2696 35 O -5.7425 1.4831 2.7328 O.3 1 LIG1 -0.4933 36 F -0.5933 -0.5257 -5.6948 F 1 LIG1 -0.2046 37 H -3.7546 -1.3607 -2.5650 H 1 LIG1 0.0619 38 H -2.3468 -0.3492 -0.7687 H 1 LIG1 0.0636 39 H -5.6972 4.6746 5.9638 H 1 LIG1 0.0637 40 H -6.7780 2.7704 4.7652 H 1 LIG1 0.0655 41 H -2.9124 -1.4421 -4.9138 H 1 LIG1 0.0646 42 H 2.8045 1.4168 0.2217 H 1 LIG1 0.0640 43 H -2.2852 4.4011 3.3220 H 1 LIG1 0.0656 44 H 3.5722 2.6588 2.4653 H 1 LIG1 0.0807 45 H -4.6756 10.3710 6.9117 H 1 LIG1 0.0778 46 H -4.8239 8.9052 5.7591 H 1 LIG1 0.0778 47 H -3.2730 9.9124 5.7822 H 1 LIG1 0.0778 48 H -3.2775 10.3015 8.7891 H 1 LIG1 0.0778 49 H -1.7833 9.8189 7.7724 H 1 LIG1 0.0778 50 H -2.3083 8.7707 9.2028 H 1 LIG1 0.0778 51 H -6.0454 -0.5928 2.6029 H 1 LIG1 0.0660 52 H -5.7851 0.0946 4.3230 H 1 LIG1 0.0660 53 H -4.3593 -0.0374 3.1525 H 1 LIG1 0.0660 54 H -2.2243 7.8703 6.0050 H 1 LIG1 0.0913 55 H -2.1336 7.0943 7.6844 H 1 LIG1 0.0913 56 H 1.3947 3.3973 3.7684 H 1 LIG1 0.1668 57 H 0.2350 2.5683 -4.1628 H 1 LIG1 0.1453 58 H 2.0820 2.3957 -4.4348 H 1 LIG1 0.1453 59 H 1.1271 0.6079 -1.2433 H 1 LIG1 0.1536 60 H -3.8779 1.9602 1.1430 H 1 LIG1 0.1551 61 H -2.3510 6.0138 5.0157 H 1 LIG1 0.1550 62 H -4.3921 8.2119 8.0815 H 1 LIG1 0.2033 @BOND 1 1 2 ar 2 1 5 ar 3 1 37 1 4 2 12 ar 5 2 38 1 6 3 4 ar 7 3 11 ar 8 3 39 1 9 4 14 ar 10 4 40 1 11 5 15 ar 12 5 41 1 13 6 8 ar 14 6 9 ar 15 6 42 1 16 7 11 ar 17 7 13 ar 18 7 43 1 19 8 27 ar 20 8 44 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 31 1 27 12 29 1 28 13 14 ar 29 13 30 1 30 14 35 1 31 15 36 1 32 16 25 ar 33 16 27 ar 34 17 26 ar 35 17 29 1 36 18 25 ar 37 18 26 ar 38 18 30 1 39 19 28 am 40 19 33 2 41 20 24 1 42 20 31 am 43 20 34 2 44 21 32 1 45 21 45 1 46 21 46 1 47 21 47 1 48 22 32 1 49 22 48 1 50 22 49 1 51 22 50 1 52 23 35 1 53 23 51 1 54 23 52 1 55 23 53 1 56 24 32 1 57 24 54 1 58 24 55 1 59 27 56 1 60 28 57 1 61 28 58 1 62 29 59 1 63 30 60 1 64 31 61 1 65 32 62 1 @MOLECULE 2_18 62 65 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -2.7555 0.1344 -3.4121 C.ar 1 LIG1 -0.0573 2 C -1.9701 0.6805 -2.3969 C.ar 1 LIG1 -0.0396 3 C -5.1827 4.1692 5.1306 C.ar 1 LIG1 -0.0369 4 C -5.7807 4.1671 3.8705 C.ar 1 LIG1 -0.0164 5 C -2.2890 -0.9577 -4.1439 C.ar 1 LIG1 -0.0256 6 C 2.1392 1.8456 0.9878 C.ar 1 LIG1 -0.0318 7 C -3.2822 2.9793 4.2308 C.ar 1 LIG1 -0.0156 8 C 2.5330 2.4860 2.1436 C.ar 1 LIG1 0.0042 9 C 0.7209 1.8398 0.9654 C.ar 1 LIG1 0.0588 10 C -0.2516 -0.9574 -2.8454 C.ar 1 LIG1 0.0927 11 C -3.9334 3.5754 5.3108 C.ar 1 LIG1 0.0355 12 C -0.7182 0.1346 -2.1136 C.ar 1 LIG1 0.0474 13 C -3.8802 2.9772 2.9707 C.ar 1 LIG1 0.0775 14 C -5.1295 3.5711 2.7905 C.ar 1 LIG1 0.1413 15 C -1.0370 -1.5035 -3.8605 C.ar 1 LIG1 0.1373 16 C 0.2949 2.4844 2.1203 C.ar 1 LIG1 0.1451 17 C -0.2737 1.3685 0.1098 C.ar 1 LIG1 0.1373 18 C -1.8422 2.1996 1.5904 C.ar 1 LIG1 0.2232 19 C 1.0526 -1.5476 -2.5710 C.cat 1 LIG1 0.2461 20 C -2.0950 3.0359 6.9459 C.cat 1 LIG1 0.2624 21 C -0.0681 3.1219 10.0550 C.3 1 LIG1 -0.0429 22 C 0.0824 4.7098 8.2583 C.3 1 LIG1 -0.0429 23 C -7.0070 4.2092 1.4777 C.3 1 LIG1 0.0789 24 C -1.8247 3.2576 8.4216 C.3 1 LIG1 0.0458 25 N -0.9777 2.6999 2.4966 N.ar 1 LIG1 -0.1963 26 N -1.5745 1.5542 0.4328 N.ar 1 LIG1 -0.1984 27 N 1.4054 2.8703 2.8229 N.ar 1 LIG1 -0.3456 28 N 2.1472 -1.0419 -3.2632 N.am 1 LIG1 -0.3252 29 N 0.0607 0.7029 -1.0836 N.pl3 1 LIG1 -0.2981 30 N -3.2126 2.3730 1.8905 N.pl3 1 LIG1 -0.2806 31 N -3.3357 3.5776 6.5715 N.am 1 LIG1 -0.2811 32 N -0.4069 3.3794 8.6479 N.4 1 LIG1 0.2375 33 O 1.1810 -2.4801 -1.7609 O.2 1 LIG1 -0.2703 34 O -1.2956 2.4612 6.2139 O.2 1 LIG1 -0.2696 35 O -5.7308 3.5795 1.5673 O.3 1 LIG1 -0.4933 36 F -0.5998 -2.5530 -4.5712 F 1 LIG1 -0.2046 37 H -3.7441 0.5655 -3.6359 H 1 LIG1 0.0619 38 H -2.3385 1.5428 -1.8190 H 1 LIG1 0.0636 39 H -5.6970 4.6398 5.9835 H 1 LIG1 0.0637 40 H -6.7672 4.6361 3.7282 H 1 LIG1 0.0655 41 H -2.9092 -1.3890 -4.9455 H 1 LIG1 0.0646 42 H 2.8045 1.4168 0.2217 H 1 LIG1 0.0640 43 H -2.2958 2.5103 4.3731 H 1 LIG1 0.0656 44 H 3.5722 2.6588 2.4653 H 1 LIG1 0.0807 45 H 1.0578 3.2259 10.2005 H 1 LIG1 0.0778 46 H -0.4106 2.0778 10.3587 H 1 LIG1 0.0778 47 H -0.6030 3.8825 10.7145 H 1 LIG1 0.0778 48 H 1.2045 4.7735 8.4493 H 1 LIG1 0.0778 49 H -0.4646 5.5192 8.8460 H 1 LIG1 0.0778 50 H -0.1186 4.8727 7.1481 H 1 LIG1 0.0778 51 H -7.3896 4.1429 0.4059 H 1 LIG1 0.0660 52 H -6.9331 5.2991 1.8037 H 1 LIG1 0.0660 53 H -7.7380 3.6748 2.1703 H 1 LIG1 0.0660 54 H -2.2478 2.3935 9.0331 H 1 LIG1 0.0913 55 H -2.3360 4.2219 8.7506 H 1 LIG1 0.0913 56 H 1.3947 3.3973 3.7684 H 1 LIG1 0.1668 57 H 2.0150 -0.2287 -3.9653 H 1 LIG1 0.1453 58 H 3.1317 -1.4614 -3.1000 H 1 LIG1 0.1453 59 H 1.1271 0.6079 -1.2433 H 1 LIG1 0.1536 60 H -3.8779 1.9602 1.1430 H 1 LIG1 0.1551 61 H -3.8996 4.0576 7.3611 H 1 LIG1 0.1550 62 H 0.0954 2.6088 8.0089 H 1 LIG1 0.2033 @BOND 1 1 2 ar 2 1 5 ar 3 1 37 1 4 2 12 ar 5 2 38 1 6 3 4 ar 7 3 11 ar 8 3 39 1 9 4 14 ar 10 4 40 1 11 5 15 ar 12 5 41 1 13 6 8 ar 14 6 9 ar 15 6 42 1 16 7 11 ar 17 7 13 ar 18 7 43 1 19 8 27 ar 20 8 44 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 31 1 27 12 29 1 28 13 14 ar 29 13 30 1 30 14 35 1 31 15 36 1 32 16 25 ar 33 16 27 ar 34 17 26 ar 35 17 29 1 36 18 25 ar 37 18 26 ar 38 18 30 1 39 19 28 am 40 19 33 2 41 20 24 1 42 20 31 am 43 20 34 2 44 21 32 1 45 21 45 1 46 21 46 1 47 21 47 1 48 22 32 1 49 22 48 1 50 22 49 1 51 22 50 1 52 23 35 1 53 23 51 1 54 23 52 1 55 23 53 1 56 24 32 1 57 24 54 1 58 24 55 1 59 27 56 1 60 28 57 1 61 28 58 1 62 29 59 1 63 30 60 1 64 31 61 1 65 32 62 1 @MOLECULE 2_19 62 65 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -2.7619 -0.9503 -2.8087 C.ar 1 LIG1 -0.0573 2 C -1.9753 -0.3851 -1.8050 C.ar 1 LIG1 -0.0396 3 C -5.1827 4.1692 5.1306 C.ar 1 LIG1 -0.0369 4 C -5.7807 4.1671 3.8705 C.ar 1 LIG1 -0.0164 5 C -2.2913 -0.9958 -4.1211 C.ar 1 LIG1 -0.0256 6 C 2.1392 1.8456 0.9878 C.ar 1 LIG1 -0.0318 7 C -3.2822 2.9793 4.2308 C.ar 1 LIG1 -0.0156 8 C 2.5330 2.4860 2.1436 C.ar 1 LIG1 0.0042 9 C 0.7209 1.8398 0.9654 C.ar 1 LIG1 0.0588 10 C -0.2476 0.0891 -3.4259 C.ar 1 LIG1 0.0927 11 C -3.9334 3.5754 5.3108 C.ar 1 LIG1 0.0355 12 C -0.7182 0.1346 -2.1136 C.ar 1 LIG1 0.0474 13 C -3.8802 2.9772 2.9707 C.ar 1 LIG1 0.0775 14 C -5.1295 3.5711 2.7905 C.ar 1 LIG1 0.1413 15 C -1.0342 -0.4761 -4.4296 C.ar 1 LIG1 0.1373 16 C 0.2949 2.4844 2.1203 C.ar 1 LIG1 0.1451 17 C -0.2737 1.3685 0.1098 C.ar 1 LIG1 0.1373 18 C -1.8422 2.1996 1.5904 C.ar 1 LIG1 0.2232 19 C 1.0618 0.6249 -3.7767 C.cat 1 LIG1 0.2461 20 C -2.0950 3.0359 6.9459 C.cat 1 LIG1 0.2624 21 C -0.0681 3.1219 10.0550 C.3 1 LIG1 -0.0429 22 C 0.0824 4.7098 8.2583 C.3 1 LIG1 -0.0429 23 C -7.0070 4.2092 1.4777 C.3 1 LIG1 0.0789 24 C -1.8247 3.2576 8.4216 C.3 1 LIG1 0.0458 25 N -0.9777 2.6999 2.4966 N.ar 1 LIG1 -0.1963 26 N -1.5745 1.5542 0.4328 N.ar 1 LIG1 -0.1984 27 N 1.4054 2.8703 2.8229 N.ar 1 LIG1 -0.3456 28 N 2.1498 -0.2383 -3.7110 N.am 1 LIG1 -0.3252 29 N 0.0607 0.7029 -1.0836 N.pl3 1 LIG1 -0.2981 30 N -3.2126 2.3730 1.8905 N.pl3 1 LIG1 -0.2806 31 N -3.3357 3.5776 6.5715 N.am 1 LIG1 -0.2811 32 N -0.4069 3.3794 8.6479 N.4 1 LIG1 0.2375 33 O 1.2051 1.8136 -4.1062 O.2 1 LIG1 -0.2703 34 O -1.2956 2.4612 6.2139 O.2 1 LIG1 -0.2696 35 O -5.7308 3.5795 1.5673 O.3 1 LIG1 -0.4933 36 F -0.5933 -0.5257 -5.6948 F 1 LIG1 -0.2046 37 H -3.7546 -1.3607 -2.5650 H 1 LIG1 0.0619 38 H -2.3468 -0.3492 -0.7687 H 1 LIG1 0.0636 39 H -5.6970 4.6398 5.9835 H 1 LIG1 0.0637 40 H -6.7672 4.6361 3.7282 H 1 LIG1 0.0655 41 H -2.9124 -1.4421 -4.9138 H 1 LIG1 0.0646 42 H 2.8045 1.4168 0.2217 H 1 LIG1 0.0640 43 H -2.2958 2.5103 4.3731 H 1 LIG1 0.0656 44 H 3.5722 2.6588 2.4653 H 1 LIG1 0.0807 45 H 1.0578 3.2259 10.2005 H 1 LIG1 0.0778 46 H -0.4106 2.0778 10.3587 H 1 LIG1 0.0778 47 H -0.6030 3.8825 10.7145 H 1 LIG1 0.0778 48 H 1.2045 4.7735 8.4493 H 1 LIG1 0.0778 49 H -0.4646 5.5192 8.8460 H 1 LIG1 0.0778 50 H -0.1186 4.8727 7.1481 H 1 LIG1 0.0778 51 H -7.3896 4.1429 0.4059 H 1 LIG1 0.0660 52 H -6.9331 5.2991 1.8037 H 1 LIG1 0.0660 53 H -7.7380 3.6748 2.1703 H 1 LIG1 0.0660 54 H -2.2478 2.3935 9.0331 H 1 LIG1 0.0913 55 H -2.3360 4.2219 8.7506 H 1 LIG1 0.0913 56 H 1.3947 3.3973 3.7684 H 1 LIG1 0.1668 57 H 2.0045 -1.2712 -3.4216 H 1 LIG1 0.1453 58 H 3.1422 0.1226 -3.9492 H 1 LIG1 0.1453 59 H 1.1271 0.6079 -1.2433 H 1 LIG1 0.1536 60 H -3.8779 1.9602 1.1430 H 1 LIG1 0.1551 61 H -3.8996 4.0576 7.3611 H 1 LIG1 0.1550 62 H 0.0954 2.6088 8.0089 H 1 LIG1 0.2033 @BOND 1 1 2 ar 2 1 5 ar 3 1 37 1 4 2 12 ar 5 2 38 1 6 3 4 ar 7 3 11 ar 8 3 39 1 9 4 14 ar 10 4 40 1 11 5 15 ar 12 5 41 1 13 6 8 ar 14 6 9 ar 15 6 42 1 16 7 11 ar 17 7 13 ar 18 7 43 1 19 8 27 ar 20 8 44 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 31 1 27 12 29 1 28 13 14 ar 29 13 30 1 30 14 35 1 31 15 36 1 32 16 25 ar 33 16 27 ar 34 17 26 ar 35 17 29 1 36 18 25 ar 37 18 26 ar 38 18 30 1 39 19 28 am 40 19 33 2 41 20 24 1 42 20 31 am 43 20 34 2 44 21 32 1 45 21 45 1 46 21 46 1 47 21 47 1 48 22 32 1 49 22 48 1 50 22 49 1 51 22 50 1 52 23 35 1 53 23 51 1 54 23 52 1 55 23 53 1 56 24 32 1 57 24 54 1 58 24 55 1 59 27 56 1 60 28 57 1 61 28 58 1 62 29 59 1 63 30 60 1 64 31 61 1 65 32 62 1 @MOLECULE 2_20 62 65 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -2.7555 0.1344 -3.4121 C.ar 1 LIG1 -0.0573 2 C -1.9701 0.6805 -2.3969 C.ar 1 LIG1 -0.0396 3 C -5.1829 4.1941 5.1165 C.ar 1 LIG1 -0.0369 4 C -5.7868 3.1301 4.4468 C.ar 1 LIG1 -0.0164 5 C -2.2890 -0.9577 -4.1439 C.ar 1 LIG1 -0.0256 6 C 2.1392 1.8456 0.9878 C.ar 1 LIG1 -0.0318 7 C -3.2764 4.0413 3.6404 C.ar 1 LIG1 -0.0156 8 C 2.5330 2.4860 2.1436 C.ar 1 LIG1 0.0042 9 C 0.7209 1.8398 0.9654 C.ar 1 LIG1 0.0588 10 C -0.2516 -0.9574 -2.8454 C.ar 1 LIG1 0.0927 11 C -3.9277 4.6498 4.7133 C.ar 1 LIG1 0.0355 12 C -0.7182 0.1346 -2.1136 C.ar 1 LIG1 0.0474 13 C -3.8802 2.9772 2.9707 C.ar 1 LIG1 0.0775 14 C -5.1355 2.5215 3.3738 C.ar 1 LIG1 0.1413 15 C -1.0370 -1.5035 -3.8605 C.ar 1 LIG1 0.1373 16 C 0.2949 2.4844 2.1203 C.ar 1 LIG1 0.1451 17 C -0.2737 1.3685 0.1098 C.ar 1 LIG1 0.1373 18 C -1.8422 2.1996 1.5904 C.ar 1 LIG1 0.2232 19 C 1.0526 -1.5476 -2.5710 C.cat 1 LIG1 0.2461 20 C -3.8189 6.4462 6.4756 C.cat 1 LIG1 0.2624 21 C -4.1189 9.5023 6.4270 C.3 1 LIG1 -0.0429 22 C -2.6844 9.4310 8.3530 C.3 1 LIG1 -0.0429 23 C -5.4772 0.1726 3.2281 C.3 1 LIG1 0.0789 24 C -2.8401 7.5241 6.8997 C.3 1 LIG1 0.0458 25 N -0.9777 2.6999 2.4966 N.ar 1 LIG1 -0.1963 26 N -1.5745 1.5542 0.4328 N.ar 1 LIG1 -0.1984 27 N 1.4054 2.8703 2.8229 N.ar 1 LIG1 -0.3456 28 N 1.1110 -2.5751 -1.6361 N.am 1 LIG1 -0.3252 29 N 0.0607 0.7029 -1.0836 N.pl3 1 LIG1 -0.2981 30 N -3.2126 2.3730 1.8905 N.pl3 1 LIG1 -0.2806 31 N -3.3240 5.7142 5.3837 N.am 1 LIG1 -0.2811 32 N -3.5537 8.6371 7.4726 N.4 1 LIG1 0.2375 33 O 2.0784 -1.1375 -3.1382 O.2 1 LIG1 -0.2703 34 O -4.8876 6.2701 7.0519 O.2 1 LIG1 -0.2696 35 O -5.7425 1.4831 2.7328 O.3 1 LIG1 -0.4933 36 F -0.5998 -2.5530 -4.5712 F 1 LIG1 -0.2046 37 H -3.7441 0.5655 -3.6359 H 1 LIG1 0.0619 38 H -2.3385 1.5428 -1.8190 H 1 LIG1 0.0636 39 H -5.6972 4.6746 5.9638 H 1 LIG1 0.0637 40 H -6.7780 2.7704 4.7652 H 1 LIG1 0.0655 41 H -2.9092 -1.3890 -4.9455 H 1 LIG1 0.0646 42 H 2.8045 1.4168 0.2217 H 1 LIG1 0.0640 43 H -2.2852 4.4011 3.3220 H 1 LIG1 0.0656 44 H 3.5722 2.6588 2.4653 H 1 LIG1 0.0807 45 H -4.6756 10.3710 6.9117 H 1 LIG1 0.0778 46 H -4.8239 8.9052 5.7591 H 1 LIG1 0.0778 47 H -3.2730 9.9124 5.7822 H 1 LIG1 0.0778 48 H -3.2775 10.3015 8.7891 H 1 LIG1 0.0778 49 H -1.7833 9.8189 7.7724 H 1 LIG1 0.0778 50 H -2.3083 8.7707 9.2028 H 1 LIG1 0.0778 51 H -6.0454 -0.5928 2.6029 H 1 LIG1 0.0660 52 H -5.7851 0.0946 4.3230 H 1 LIG1 0.0660 53 H -4.3593 -0.0374 3.1525 H 1 LIG1 0.0660 54 H -2.2243 7.8703 6.0050 H 1 LIG1 0.0913 55 H -2.1336 7.0943 7.6844 H 1 LIG1 0.0913 56 H 1.3947 3.3973 3.7684 H 1 LIG1 0.1668 57 H 0.2057 -2.9188 -1.1523 H 1 LIG1 0.1453 58 H 2.0618 -3.0314 -1.3920 H 1 LIG1 0.1453 59 H 1.1271 0.6079 -1.2433 H 1 LIG1 0.1536 60 H -3.8779 1.9602 1.1430 H 1 LIG1 0.1551 61 H -2.3510 6.0138 5.0157 H 1 LIG1 0.1550 62 H -4.3921 8.2119 8.0815 H 1 LIG1 0.2033 @BOND 1 1 2 ar 2 1 5 ar 3 1 37 1 4 2 12 ar 5 2 38 1 6 3 4 ar 7 3 11 ar 8 3 39 1 9 4 14 ar 10 4 40 1 11 5 15 ar 12 5 41 1 13 6 8 ar 14 6 9 ar 15 6 42 1 16 7 11 ar 17 7 13 ar 18 7 43 1 19 8 27 ar 20 8 44 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 31 1 27 12 29 1 28 13 14 ar 29 13 30 1 30 14 35 1 31 15 36 1 32 16 25 ar 33 16 27 ar 34 17 26 ar 35 17 29 1 36 18 25 ar 37 18 26 ar 38 18 30 1 39 19 28 am 40 19 33 2 41 20 24 1 42 20 31 am 43 20 34 2 44 21 32 1 45 21 45 1 46 21 46 1 47 21 47 1 48 22 32 1 49 22 48 1 50 22 49 1 51 22 50 1 52 23 35 1 53 23 51 1 54 23 52 1 55 23 53 1 56 24 32 1 57 24 54 1 58 24 55 1 59 27 56 1 60 28 57 1 61 28 58 1 62 29 59 1 63 30 60 1 64 31 61 1 65 32 62 1 @MOLECULE 2_21 62 65 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -2.7619 -0.9503 -2.8087 C.ar 1 LIG1 -0.0573 2 C -1.9753 -0.3851 -1.8050 C.ar 1 LIG1 -0.0396 3 C -5.1829 4.1941 5.1165 C.ar 1 LIG1 -0.0369 4 C -5.7868 3.1301 4.4468 C.ar 1 LIG1 -0.0164 5 C -2.2913 -0.9958 -4.1211 C.ar 1 LIG1 -0.0256 6 C 2.1392 1.8456 0.9878 C.ar 1 LIG1 -0.0318 7 C -3.2764 4.0413 3.6404 C.ar 1 LIG1 -0.0156 8 C 2.5330 2.4860 2.1436 C.ar 1 LIG1 0.0042 9 C 0.7209 1.8398 0.9654 C.ar 1 LIG1 0.0588 10 C -0.2476 0.0891 -3.4259 C.ar 1 LIG1 0.0927 11 C -3.9277 4.6498 4.7133 C.ar 1 LIG1 0.0355 12 C -0.7182 0.1346 -2.1136 C.ar 1 LIG1 0.0474 13 C -3.8802 2.9772 2.9707 C.ar 1 LIG1 0.0775 14 C -5.1355 2.5215 3.3738 C.ar 1 LIG1 0.1413 15 C -1.0342 -0.4761 -4.4296 C.ar 1 LIG1 0.1373 16 C 0.2949 2.4844 2.1203 C.ar 1 LIG1 0.1451 17 C -0.2737 1.3685 0.1098 C.ar 1 LIG1 0.1373 18 C -1.8422 2.1996 1.5904 C.ar 1 LIG1 0.2232 19 C 1.0618 0.6249 -3.7767 C.cat 1 LIG1 0.2461 20 C -2.0772 6.3078 5.1268 C.cat 1 LIG1 0.2624 21 C -0.3112 9.2917 6.4536 C.3 1 LIG1 -0.0429 22 C -1.7783 9.2818 4.5509 C.3 1 LIG1 -0.0429 23 C -7.0245 1.0857 3.2140 C.3 1 LIG1 0.0789 24 C -1.8016 7.4416 6.0955 C.3 1 LIG1 0.0458 25 N -0.9777 2.6999 2.4966 N.ar 1 LIG1 -0.1963 26 N -1.5745 1.5542 0.4328 N.ar 1 LIG1 -0.1984 27 N 1.4054 2.8703 2.8229 N.ar 1 LIG1 -0.3456 28 N 2.1498 -0.2383 -3.7110 N.am 1 LIG1 -0.3252 29 N 0.0607 0.7029 -1.0836 N.pl3 1 LIG1 -0.2981 30 N -3.2126 2.3730 1.8905 N.pl3 1 LIG1 -0.2806 31 N -3.3240 5.7142 5.3837 N.am 1 LIG1 -0.2811 32 N -0.9835 8.4426 5.4594 N.4 1 LIG1 0.2375 33 O 1.2051 1.8136 -4.1062 O.2 1 LIG1 -0.2703 34 O -1.2853 5.9959 4.2430 O.2 1 LIG1 -0.2696 35 O -5.7425 1.4831 2.7328 O.3 1 LIG1 -0.4933 36 F -0.5933 -0.5257 -5.6948 F 1 LIG1 -0.2046 37 H -3.7546 -1.3607 -2.5650 H 1 LIG1 0.0619 38 H -2.3468 -0.3492 -0.7687 H 1 LIG1 0.0636 39 H -5.6972 4.6746 5.9638 H 1 LIG1 0.0637 40 H -6.7780 2.7704 4.7652 H 1 LIG1 0.0655 41 H -2.9124 -1.4421 -4.9138 H 1 LIG1 0.0646 42 H 2.8045 1.4168 0.2217 H 1 LIG1 0.0640 43 H -2.2852 4.4011 3.3220 H 1 LIG1 0.0656 44 H 3.5722 2.6588 2.4653 H 1 LIG1 0.0807 45 H 0.3264 10.0712 5.9194 H 1 LIG1 0.0778 46 H 0.3377 8.6554 7.1419 H 1 LIG1 0.0778 47 H -1.0973 9.8209 7.0873 H 1 LIG1 0.0778 48 H -1.1034 10.0615 4.0649 H 1 LIG1 0.0778 49 H -2.6228 9.7918 5.1221 H 1 LIG1 0.0778 50 H -2.2371 8.6254 3.7396 H 1 LIG1 0.0778 51 H -7.4114 0.2134 2.5904 H 1 LIG1 0.0660 52 H -7.7535 1.9607 3.1638 H 1 LIG1 0.0660 53 H -6.9311 0.7566 4.3015 H 1 LIG1 0.0660 54 H -1.2818 7.0438 7.0289 H 1 LIG1 0.0913 55 H -2.7923 7.9143 6.4032 H 1 LIG1 0.0913 56 H 1.3947 3.3973 3.7684 H 1 LIG1 0.1668 57 H 2.0045 -1.2712 -3.4216 H 1 LIG1 0.1453 58 H 3.1422 0.1226 -3.9492 H 1 LIG1 0.1453 59 H 1.1271 0.6079 -1.2433 H 1 LIG1 0.1536 60 H -3.8779 1.9602 1.1430 H 1 LIG1 0.1551 61 H -3.8879 6.1359 6.2059 H 1 LIG1 0.1550 62 H -0.2059 7.9009 4.8625 H 1 LIG1 0.2033 @BOND 1 1 2 ar 2 1 5 ar 3 1 37 1 4 2 12 ar 5 2 38 1 6 3 4 ar 7 3 11 ar 8 3 39 1 9 4 14 ar 10 4 40 1 11 5 15 ar 12 5 41 1 13 6 8 ar 14 6 9 ar 15 6 42 1 16 7 11 ar 17 7 13 ar 18 7 43 1 19 8 27 ar 20 8 44 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 31 1 27 12 29 1 28 13 14 ar 29 13 30 1 30 14 35 1 31 15 36 1 32 16 25 ar 33 16 27 ar 34 17 26 ar 35 17 29 1 36 18 25 ar 37 18 26 ar 38 18 30 1 39 19 28 am 40 19 33 2 41 20 24 1 42 20 31 am 43 20 34 2 44 21 32 1 45 21 45 1 46 21 46 1 47 21 47 1 48 22 32 1 49 22 48 1 50 22 49 1 51 22 50 1 52 23 35 1 53 23 51 1 54 23 52 1 55 23 53 1 56 24 32 1 57 24 54 1 58 24 55 1 59 27 56 1 60 28 57 1 61 28 58 1 62 29 59 1 63 30 60 1 64 31 61 1 65 32 62 1 @MOLECULE 2_22 62 65 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -2.7555 0.1344 -3.4121 C.ar 1 LIG1 -0.0573 2 C -1.9701 0.6805 -2.3969 C.ar 1 LIG1 -0.0396 3 C -5.1829 4.1941 5.1165 C.ar 1 LIG1 -0.0369 4 C -5.7868 3.1301 4.4468 C.ar 1 LIG1 -0.0164 5 C -2.2890 -0.9577 -4.1439 C.ar 1 LIG1 -0.0256 6 C 2.1392 1.8456 0.9878 C.ar 1 LIG1 -0.0318 7 C -3.2764 4.0413 3.6404 C.ar 1 LIG1 -0.0156 8 C 2.5330 2.4860 2.1436 C.ar 1 LIG1 0.0042 9 C 0.7209 1.8398 0.9654 C.ar 1 LIG1 0.0588 10 C -0.2516 -0.9574 -2.8454 C.ar 1 LIG1 0.0927 11 C -3.9277 4.6498 4.7133 C.ar 1 LIG1 0.0355 12 C -0.7182 0.1346 -2.1136 C.ar 1 LIG1 0.0474 13 C -3.8802 2.9772 2.9707 C.ar 1 LIG1 0.0775 14 C -5.1355 2.5215 3.3738 C.ar 1 LIG1 0.1413 15 C -1.0370 -1.5035 -3.8605 C.ar 1 LIG1 0.1373 16 C 0.2949 2.4844 2.1203 C.ar 1 LIG1 0.1451 17 C -0.2737 1.3685 0.1098 C.ar 1 LIG1 0.1373 18 C -1.8422 2.1996 1.5904 C.ar 1 LIG1 0.2232 19 C 1.0526 -1.5476 -2.5710 C.cat 1 LIG1 0.2461 20 C -2.0772 6.3078 5.1268 C.cat 1 LIG1 0.2624 21 C -0.3112 9.2917 6.4536 C.3 1 LIG1 -0.0429 22 C -1.7783 9.2818 4.5509 C.3 1 LIG1 -0.0429 23 C -7.0245 1.0857 3.2140 C.3 1 LIG1 0.0789 24 C -1.8016 7.4416 6.0955 C.3 1 LIG1 0.0458 25 N -0.9777 2.6999 2.4966 N.ar 1 LIG1 -0.1963 26 N -1.5745 1.5542 0.4328 N.ar 1 LIG1 -0.1984 27 N 1.4054 2.8703 2.8229 N.ar 1 LIG1 -0.3456 28 N 2.1472 -1.0419 -3.2632 N.am 1 LIG1 -0.3252 29 N 0.0607 0.7029 -1.0836 N.pl3 1 LIG1 -0.2981 30 N -3.2126 2.3730 1.8905 N.pl3 1 LIG1 -0.2806 31 N -3.3240 5.7142 5.3837 N.am 1 LIG1 -0.2811 32 N -0.9835 8.4426 5.4594 N.4 1 LIG1 0.2375 33 O 1.1810 -2.4801 -1.7609 O.2 1 LIG1 -0.2703 34 O -1.2853 5.9959 4.2430 O.2 1 LIG1 -0.2696 35 O -5.7425 1.4831 2.7328 O.3 1 LIG1 -0.4933 36 F -0.5998 -2.5530 -4.5712 F 1 LIG1 -0.2046 37 H -3.7441 0.5655 -3.6359 H 1 LIG1 0.0619 38 H -2.3385 1.5428 -1.8190 H 1 LIG1 0.0636 39 H -5.6972 4.6746 5.9638 H 1 LIG1 0.0637 40 H -6.7780 2.7704 4.7652 H 1 LIG1 0.0655 41 H -2.9092 -1.3890 -4.9455 H 1 LIG1 0.0646 42 H 2.8045 1.4168 0.2217 H 1 LIG1 0.0640 43 H -2.2852 4.4011 3.3220 H 1 LIG1 0.0656 44 H 3.5722 2.6588 2.4653 H 1 LIG1 0.0807 45 H 0.3264 10.0712 5.9194 H 1 LIG1 0.0778 46 H 0.3377 8.6554 7.1419 H 1 LIG1 0.0778 47 H -1.0973 9.8209 7.0873 H 1 LIG1 0.0778 48 H -1.1034 10.0615 4.0649 H 1 LIG1 0.0778 49 H -2.6228 9.7918 5.1221 H 1 LIG1 0.0778 50 H -2.2371 8.6254 3.7396 H 1 LIG1 0.0778 51 H -7.4114 0.2134 2.5904 H 1 LIG1 0.0660 52 H -7.7535 1.9607 3.1638 H 1 LIG1 0.0660 53 H -6.9311 0.7566 4.3015 H 1 LIG1 0.0660 54 H -1.2818 7.0438 7.0289 H 1 LIG1 0.0913 55 H -2.7923 7.9143 6.4032 H 1 LIG1 0.0913 56 H 1.3947 3.3973 3.7684 H 1 LIG1 0.1668 57 H 2.0150 -0.2287 -3.9653 H 1 LIG1 0.1453 58 H 3.1317 -1.4614 -3.1000 H 1 LIG1 0.1453 59 H 1.1271 0.6079 -1.2433 H 1 LIG1 0.1536 60 H -3.8779 1.9602 1.1430 H 1 LIG1 0.1551 61 H -3.8879 6.1359 6.2059 H 1 LIG1 0.1550 62 H -0.2059 7.9009 4.8625 H 1 LIG1 0.2033 @BOND 1 1 2 ar 2 1 5 ar 3 1 37 1 4 2 12 ar 5 2 38 1 6 3 4 ar 7 3 11 ar 8 3 39 1 9 4 14 ar 10 4 40 1 11 5 15 ar 12 5 41 1 13 6 8 ar 14 6 9 ar 15 6 42 1 16 7 11 ar 17 7 13 ar 18 7 43 1 19 8 27 ar 20 8 44 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 31 1 27 12 29 1 28 13 14 ar 29 13 30 1 30 14 35 1 31 15 36 1 32 16 25 ar 33 16 27 ar 34 17 26 ar 35 17 29 1 36 18 25 ar 37 18 26 ar 38 18 30 1 39 19 28 am 40 19 33 2 41 20 24 1 42 20 31 am 43 20 34 2 44 21 32 1 45 21 45 1 46 21 46 1 47 21 47 1 48 22 32 1 49 22 48 1 50 22 49 1 51 22 50 1 52 23 35 1 53 23 51 1 54 23 52 1 55 23 53 1 56 24 32 1 57 24 54 1 58 24 55 1 59 27 56 1 60 28 57 1 61 28 58 1 62 29 59 1 63 30 60 1 64 31 61 1 65 32 62 1 @MOLECULE 2_23 62 65 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -2.7619 -0.9503 -2.8087 C.ar 1 LIG1 -0.0573 2 C -1.9753 -0.3851 -1.8050 C.ar 1 LIG1 -0.0396 3 C -5.1827 4.1692 5.1306 C.ar 1 LIG1 -0.0369 4 C -5.7807 4.1671 3.8705 C.ar 1 LIG1 -0.0164 5 C -2.2913 -0.9958 -4.1211 C.ar 1 LIG1 -0.0256 6 C 2.1392 1.8456 0.9878 C.ar 1 LIG1 -0.0318 7 C -3.2822 2.9793 4.2308 C.ar 1 LIG1 -0.0156 8 C 2.5330 2.4860 2.1436 C.ar 1 LIG1 0.0042 9 C 0.7209 1.8398 0.9654 C.ar 1 LIG1 0.0588 10 C -0.2476 0.0891 -3.4259 C.ar 1 LIG1 0.0927 11 C -3.9334 3.5754 5.3108 C.ar 1 LIG1 0.0355 12 C -0.7182 0.1346 -2.1136 C.ar 1 LIG1 0.0474 13 C -3.8802 2.9772 2.9707 C.ar 1 LIG1 0.0775 14 C -5.1295 3.5711 2.7905 C.ar 1 LIG1 0.1413 15 C -1.0342 -0.4761 -4.4296 C.ar 1 LIG1 0.1373 16 C 0.2949 2.4844 2.1203 C.ar 1 LIG1 0.1451 17 C -0.2737 1.3685 0.1098 C.ar 1 LIG1 0.1373 18 C -1.8422 2.1996 1.5904 C.ar 1 LIG1 0.2232 19 C 1.0618 0.6249 -3.7767 C.cat 1 LIG1 0.2461 20 C -3.8320 4.1222 7.7675 C.cat 1 LIG1 0.2624 21 C -2.7079 4.0482 11.3049 C.3 1 LIG1 -0.0429 22 C -4.1919 2.4552 10.2887 C.3 1 LIG1 -0.0429 23 C -5.4519 4.6891 0.7164 C.3 1 LIG1 0.0789 24 C -2.8604 3.9052 8.9114 C.3 1 LIG1 0.0458 25 N -0.9777 2.6999 2.4966 N.ar 1 LIG1 -0.1963 26 N -1.5745 1.5542 0.4328 N.ar 1 LIG1 -0.1984 27 N 1.4054 2.8703 2.8229 N.ar 1 LIG1 -0.3456 28 N 2.1498 -0.2383 -3.7110 N.am 1 LIG1 -0.3252 29 N 0.0607 0.7029 -1.0836 N.pl3 1 LIG1 -0.2981 30 N -3.2126 2.3730 1.8905 N.pl3 1 LIG1 -0.2806 31 N -3.3357 3.5776 6.5715 N.am 1 LIG1 -0.2811 32 N -3.5825 3.7860 10.1526 N.4 1 LIG1 0.2375 33 O 1.2051 1.8136 -4.1062 O.2 1 LIG1 -0.2703 34 O -4.9056 4.6959 7.9213 O.2 1 LIG1 -0.2696 35 O -5.7308 3.5795 1.5673 O.3 1 LIG1 -0.4933 36 F -0.5933 -0.5257 -5.6948 F 1 LIG1 -0.2046 37 H -3.7546 -1.3607 -2.5650 H 1 LIG1 0.0619 38 H -2.3468 -0.3492 -0.7687 H 1 LIG1 0.0636 39 H -5.6970 4.6398 5.9835 H 1 LIG1 0.0637 40 H -6.7672 4.6361 3.7282 H 1 LIG1 0.0655 41 H -2.9124 -1.4421 -4.9138 H 1 LIG1 0.0646 42 H 2.8045 1.4168 0.2217 H 1 LIG1 0.0640 43 H -2.2958 2.5103 4.3731 H 1 LIG1 0.0656 44 H 3.5722 2.6588 2.4653 H 1 LIG1 0.0807 45 H -3.3078 3.9462 12.2689 H 1 LIG1 0.0778 46 H -2.2575 5.0927 11.2289 H 1 LIG1 0.0778 47 H -1.8577 3.2888 11.3105 H 1 LIG1 0.0778 48 H -4.7542 2.3936 11.2784 H 1 LIG1 0.0778 49 H -3.3896 1.6468 10.2396 H 1 LIG1 0.0778 50 H -4.9239 2.2887 9.4308 H 1 LIG1 0.0778 51 H -6.0167 4.5665 -0.2663 H 1 LIG1 0.0660 52 H -4.3313 4.7646 0.5208 H 1 LIG1 0.0660 53 H -5.7938 5.6488 1.2279 H 1 LIG1 0.0660 54 H -2.1204 4.7705 8.9684 H 1 LIG1 0.0913 55 H -2.2807 2.9411 8.7266 H 1 LIG1 0.0913 56 H 1.3947 3.3973 3.7684 H 1 LIG1 0.1668 57 H 2.0045 -1.2712 -3.4216 H 1 LIG1 0.1453 58 H 3.1422 0.1226 -3.9492 H 1 LIG1 0.1453 59 H 1.1271 0.6079 -1.2433 H 1 LIG1 0.1536 60 H -3.8779 1.9602 1.1430 H 1 LIG1 0.1551 61 H -2.3669 3.0991 6.6362 H 1 LIG1 0.1550 62 H -4.3963 4.5553 10.1347 H 1 LIG1 0.2033 @BOND 1 1 2 ar 2 1 5 ar 3 1 37 1 4 2 12 ar 5 2 38 1 6 3 4 ar 7 3 11 ar 8 3 39 1 9 4 14 ar 10 4 40 1 11 5 15 ar 12 5 41 1 13 6 8 ar 14 6 9 ar 15 6 42 1 16 7 11 ar 17 7 13 ar 18 7 43 1 19 8 27 ar 20 8 44 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 31 1 27 12 29 1 28 13 14 ar 29 13 30 1 30 14 35 1 31 15 36 1 32 16 25 ar 33 16 27 ar 34 17 26 ar 35 17 29 1 36 18 25 ar 37 18 26 ar 38 18 30 1 39 19 28 am 40 19 33 2 41 20 24 1 42 20 31 am 43 20 34 2 44 21 32 1 45 21 45 1 46 21 46 1 47 21 47 1 48 22 32 1 49 22 48 1 50 22 49 1 51 22 50 1 52 23 35 1 53 23 51 1 54 23 52 1 55 23 53 1 56 24 32 1 57 24 54 1 58 24 55 1 59 27 56 1 60 28 57 1 61 28 58 1 62 29 59 1 63 30 60 1 64 31 61 1 65 32 62 1 @MOLECULE 2_24 62 65 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -2.7555 0.1344 -3.4121 C.ar 1 LIG1 -0.0573 2 C -1.9701 0.6805 -2.3969 C.ar 1 LIG1 -0.0396 3 C -5.1829 4.1941 5.1165 C.ar 1 LIG1 -0.0369 4 C -5.7868 3.1301 4.4468 C.ar 1 LIG1 -0.0164 5 C -2.2890 -0.9577 -4.1439 C.ar 1 LIG1 -0.0256 6 C 2.1392 1.8456 0.9878 C.ar 1 LIG1 -0.0318 7 C -3.2764 4.0413 3.6404 C.ar 1 LIG1 -0.0156 8 C 2.5330 2.4860 2.1436 C.ar 1 LIG1 0.0042 9 C 0.7209 1.8398 0.9654 C.ar 1 LIG1 0.0588 10 C -0.2516 -0.9574 -2.8454 C.ar 1 LIG1 0.0927 11 C -3.9277 4.6498 4.7133 C.ar 1 LIG1 0.0355 12 C -0.7182 0.1346 -2.1136 C.ar 1 LIG1 0.0474 13 C -3.8802 2.9772 2.9707 C.ar 1 LIG1 0.0775 14 C -5.1355 2.5215 3.3738 C.ar 1 LIG1 0.1413 15 C -1.0370 -1.5035 -3.8605 C.ar 1 LIG1 0.1373 16 C 0.2949 2.4844 2.1203 C.ar 1 LIG1 0.1451 17 C -0.2737 1.3685 0.1098 C.ar 1 LIG1 0.1373 18 C -1.8422 2.1996 1.5904 C.ar 1 LIG1 0.2232 19 C 1.0526 -1.5476 -2.5710 C.cat 1 LIG1 0.2461 20 C -3.8189 6.4462 6.4756 C.cat 1 LIG1 0.2624 21 C -2.4021 9.0736 8.6828 C.3 1 LIG1 -0.0429 22 C -2.2820 6.7088 9.0899 C.3 1 LIG1 -0.0429 23 C -5.4772 0.1726 3.2281 C.3 1 LIG1 0.0789 24 C -2.8401 7.5241 6.8997 C.3 1 LIG1 0.0458 25 N -0.9777 2.6999 2.4966 N.ar 1 LIG1 -0.1963 26 N -1.5745 1.5542 0.4328 N.ar 1 LIG1 -0.1984 27 N 1.4054 2.8703 2.8229 N.ar 1 LIG1 -0.3456 28 N 2.1472 -1.0419 -3.2632 N.am 1 LIG1 -0.3252 29 N 0.0607 0.7029 -1.0836 N.pl3 1 LIG1 -0.2981 30 N -3.2126 2.3730 1.8905 N.pl3 1 LIG1 -0.2806 31 N -3.3240 5.7142 5.3837 N.am 1 LIG1 -0.2811 32 N -2.9555 7.7619 8.3162 N.4 1 LIG1 0.2375 33 O 1.1810 -2.4801 -1.7609 O.2 1 LIG1 -0.2703 34 O -4.8876 6.2701 7.0519 O.2 1 LIG1 -0.2696 35 O -5.7425 1.4831 2.7328 O.3 1 LIG1 -0.4933 36 F -0.5998 -2.5530 -4.5712 F 1 LIG1 -0.2046 37 H -3.7441 0.5655 -3.6359 H 1 LIG1 0.0619 38 H -2.3385 1.5428 -1.8190 H 1 LIG1 0.0636 39 H -5.6972 4.6746 5.9638 H 1 LIG1 0.0637 40 H -6.7780 2.7704 4.7652 H 1 LIG1 0.0655 41 H -2.9092 -1.3890 -4.9455 H 1 LIG1 0.0646 42 H 2.8045 1.4168 0.2217 H 1 LIG1 0.0640 43 H -2.2852 4.4011 3.3220 H 1 LIG1 0.0656 44 H 3.5722 2.6588 2.4653 H 1 LIG1 0.0807 45 H -2.5084 9.2308 9.8069 H 1 LIG1 0.0778 46 H -2.9419 9.9022 8.1156 H 1 LIG1 0.0778 47 H -1.2975 9.1059 8.4027 H 1 LIG1 0.0778 48 H -2.3915 6.9258 10.2037 H 1 LIG1 0.0778 49 H -1.1795 6.6536 8.8050 H 1 LIG1 0.0778 50 H -2.7656 5.7036 8.8547 H 1 LIG1 0.0778 51 H -6.0454 -0.5928 2.6029 H 1 LIG1 0.0660 52 H -5.7851 0.0946 4.3230 H 1 LIG1 0.0660 53 H -4.3593 -0.0374 3.1525 H 1 LIG1 0.0660 54 H -3.0399 8.4862 6.3218 H 1 LIG1 0.0913 55 H -1.7803 7.1732 6.6686 H 1 LIG1 0.0913 56 H 1.3947 3.3973 3.7684 H 1 LIG1 0.1668 57 H 2.0150 -0.2287 -3.9653 H 1 LIG1 0.1453 58 H 3.1317 -1.4614 -3.1000 H 1 LIG1 0.1453 59 H 1.1271 0.6079 -1.2433 H 1 LIG1 0.1536 60 H -3.8779 1.9602 1.1430 H 1 LIG1 0.1551 61 H -2.3510 6.0138 5.0157 H 1 LIG1 0.1550 62 H -4.0477 7.7489 8.5638 H 1 LIG1 0.2033 @BOND 1 1 2 ar 2 1 5 ar 3 1 37 1 4 2 12 ar 5 2 38 1 6 3 4 ar 7 3 11 ar 8 3 39 1 9 4 14 ar 10 4 40 1 11 5 15 ar 12 5 41 1 13 6 8 ar 14 6 9 ar 15 6 42 1 16 7 11 ar 17 7 13 ar 18 7 43 1 19 8 27 ar 20 8 44 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 31 1 27 12 29 1 28 13 14 ar 29 13 30 1 30 14 35 1 31 15 36 1 32 16 25 ar 33 16 27 ar 34 17 26 ar 35 17 29 1 36 18 25 ar 37 18 26 ar 38 18 30 1 39 19 28 am 40 19 33 2 41 20 24 1 42 20 31 am 43 20 34 2 44 21 32 1 45 21 45 1 46 21 46 1 47 21 47 1 48 22 32 1 49 22 48 1 50 22 49 1 51 22 50 1 52 23 35 1 53 23 51 1 54 23 52 1 55 23 53 1 56 24 32 1 57 24 54 1 58 24 55 1 59 27 56 1 60 28 57 1 61 28 58 1 62 29 59 1 63 30 60 1 64 31 61 1 65 32 62 1 @MOLECULE 2_25 62 65 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C 0.4562 2.5487 6.7290 C.ar 1 LIG1 -0.0573 2 C 0.4936 2.3845 5.3443 C.ar 1 LIG1 -0.0396 3 C -5.1827 4.1692 5.1306 C.ar 1 LIG1 -0.0369 4 C -5.7807 4.1671 3.8705 C.ar 1 LIG1 -0.0164 5 C 1.1888 3.5724 7.3300 C.ar 1 LIG1 -0.0256 6 C 1.9927 1.5647 0.4814 C.ar 1 LIG1 -0.0318 7 C -3.2822 2.9793 4.2308 C.ar 1 LIG1 -0.0156 8 C 1.7112 0.9101 -0.6990 C.ar 1 LIG1 0.0042 9 C 0.7556 1.9065 1.0852 C.ar 1 LIG1 0.0588 10 C 1.9963 4.2675 5.1617 C.ar 1 LIG1 0.0927 11 C -3.9334 3.5754 5.3108 C.ar 1 LIG1 0.0355 12 C 1.2637 3.2439 4.5607 C.ar 1 LIG1 0.0474 13 C -3.8802 2.9772 2.9707 C.ar 1 LIG1 0.0775 14 C -5.1295 3.5711 2.7905 C.ar 1 LIG1 0.1413 15 C 1.9588 4.4317 6.5463 C.ar 1 LIG1 0.1373 16 C -0.2479 1.4427 0.2435 C.ar 1 LIG1 0.1451 17 C 0.3449 2.5556 2.2486 C.ar 1 LIG1 0.1373 18 C -1.8422 2.1996 1.5904 C.ar 1 LIG1 0.2232 19 C 2.8096 5.1797 4.3673 C.cat 1 LIG1 0.2461 20 C -3.8320 4.1222 7.7675 C.cat 1 LIG1 0.2624 21 C -2.2677 6.1744 9.4327 C.3 1 LIG1 -0.0429 22 C -2.4967 4.5576 11.1950 C.3 1 LIG1 -0.0429 23 C -5.4519 4.6891 0.7164 C.3 1 LIG1 0.0789 24 C -2.8604 3.9052 8.9114 C.3 1 LIG1 0.0458 25 N -1.5737 1.5560 0.4362 N.ar 1 LIG1 -0.1963 26 N -0.9767 2.7016 2.4999 N.ar 1 LIG1 -0.1984 27 N 0.3481 0.8409 -0.8329 N.ar 1 LIG1 -0.3456 28 N 2.2050 6.3412 3.8998 N.am 1 LIG1 -0.3252 29 N 1.2886 3.0595 3.1621 N.pl3 1 LIG1 -0.2981 30 N -3.2126 2.3730 1.8905 N.pl3 1 LIG1 -0.2806 31 N -3.3357 3.5776 6.5715 N.am 1 LIG1 -0.2811 32 N -2.9883 4.9709 9.8727 N.4 1 LIG1 0.2375 33 O 3.9952 4.9223 4.1021 O.2 1 LIG1 -0.2703 34 O -4.9056 4.6959 7.9213 O.2 1 LIG1 -0.2696 35 O -5.7308 3.5795 1.5673 O.3 1 LIG1 -0.4933 36 F 2.6586 5.4116 7.1360 F 1 LIG1 -0.2046 37 H -0.1518 1.8700 7.3479 H 1 LIG1 0.0619 38 H -0.0850 1.5762 4.8697 H 1 LIG1 0.0636 39 H -5.6970 4.6398 5.9835 H 1 LIG1 0.0637 40 H -6.7672 4.6361 3.7282 H 1 LIG1 0.0655 41 H 1.1592 3.7021 8.4234 H 1 LIG1 0.0646 42 H 2.9953 1.7825 0.8823 H 1 LIG1 0.0640 43 H -2.2958 2.5103 4.3731 H 1 LIG1 0.0656 44 H 2.4520 0.5121 -1.4104 H 1 LIG1 0.0807 45 H -2.3883 6.9967 10.2130 H 1 LIG1 0.0778 46 H -2.6658 6.5261 8.4240 H 1 LIG1 0.0778 47 H -1.1609 5.9271 9.3168 H 1 LIG1 0.0778 48 H -2.6116 5.4209 11.9306 H 1 LIG1 0.0778 49 H -1.4042 4.2389 11.1280 H 1 LIG1 0.0778 50 H -3.1094 3.6689 11.5616 H 1 LIG1 0.0778 51 H -6.0167 4.5665 -0.2663 H 1 LIG1 0.0660 52 H -4.3313 4.7646 0.5208 H 1 LIG1 0.0660 53 H -5.7938 5.6488 1.2279 H 1 LIG1 0.0660 54 H -1.7921 3.8579 8.5164 H 1 LIG1 0.0913 55 H -3.1047 2.9155 9.4216 H 1 LIG1 0.0913 56 H -0.1759 0.3816 -1.6613 H 1 LIG1 0.1668 57 H 1.1703 6.5479 4.1417 H 1 LIG1 0.1453 58 H 2.7690 7.0388 3.2939 H 1 LIG1 0.1453 59 H 2.2183 3.3667 2.7004 H 1 LIG1 0.1536 60 H -3.8779 1.9602 1.1430 H 1 LIG1 0.1551 61 H -2.3669 3.0991 6.6362 H 1 LIG1 0.1550 62 H -4.0791 5.2123 9.9526 H 1 LIG1 0.2033 @BOND 1 1 2 ar 2 1 5 ar 3 1 37 1 4 2 12 ar 5 2 38 1 6 3 4 ar 7 3 11 ar 8 3 39 1 9 4 14 ar 10 4 40 1 11 5 15 ar 12 5 41 1 13 6 8 ar 14 6 9 ar 15 6 42 1 16 7 11 ar 17 7 13 ar 18 7 43 1 19 8 27 ar 20 8 44 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 31 1 27 12 29 1 28 13 14 ar 29 13 30 1 30 14 35 1 31 15 36 1 32 16 25 ar 33 16 27 ar 34 17 26 ar 35 17 29 1 36 18 25 ar 37 18 26 ar 38 18 30 1 39 19 28 am 40 19 33 2 41 20 24 1 42 20 31 am 43 20 34 2 44 21 32 1 45 21 45 1 46 21 46 1 47 21 47 1 48 22 32 1 49 22 48 1 50 22 49 1 51 22 50 1 52 23 35 1 53 23 51 1 54 23 52 1 55 23 53 1 56 24 32 1 57 24 54 1 58 24 55 1 59 27 56 1 60 28 57 1 61 28 58 1 62 29 59 1 63 30 60 1 64 31 61 1 65 32 62 1 @MOLECULE 2_26 62 65 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C 0.4708 6.3625 4.6102 C.ar 1 LIG1 -0.0573 2 C 0.5066 5.2745 3.7382 C.ar 1 LIG1 -0.0396 3 C -5.1829 4.1941 5.1165 C.ar 1 LIG1 -0.0369 4 C -5.7868 3.1301 4.4468 C.ar 1 LIG1 -0.0164 5 C 1.1957 6.3259 5.8014 C.ar 1 LIG1 -0.0256 6 C 1.9927 1.5647 0.4814 C.ar 1 LIG1 -0.0318 7 C -3.2764 4.0413 3.6404 C.ar 1 LIG1 -0.0156 8 C 1.7112 0.9101 -0.6990 C.ar 1 LIG1 0.0042 9 C 0.7556 1.9065 1.0852 C.ar 1 LIG1 0.0588 10 C 1.9921 4.1130 5.2486 C.ar 1 LIG1 0.0927 11 C -3.9277 4.6498 4.7133 C.ar 1 LIG1 0.0355 12 C 1.2672 4.1497 4.0574 C.ar 1 LIG1 0.0474 13 C -3.8802 2.9772 2.9707 C.ar 1 LIG1 0.0775 14 C -5.1355 2.5215 3.3738 C.ar 1 LIG1 0.1413 15 C 1.9563 5.2011 6.1206 C.ar 1 LIG1 0.1373 16 C -0.2479 1.4427 0.2435 C.ar 1 LIG1 0.1451 17 C 0.3449 2.5556 2.2486 C.ar 1 LIG1 0.1373 18 C -1.8422 2.1996 1.5904 C.ar 1 LIG1 0.2232 19 C 2.7950 2.9506 5.6076 C.cat 1 LIG1 0.2461 20 C -3.8189 6.4462 6.4756 C.cat 1 LIG1 0.2624 21 C -2.4021 9.0736 8.6828 C.3 1 LIG1 -0.0429 22 C -2.2820 6.7088 9.0899 C.3 1 LIG1 -0.0429 23 C -5.4772 0.1726 3.2281 C.3 1 LIG1 0.0789 24 C -2.8401 7.5241 6.8997 C.3 1 LIG1 0.0458 25 N -1.5737 1.5560 0.4362 N.ar 1 LIG1 -0.1963 26 N -0.9767 2.7016 2.4999 N.ar 1 LIG1 -0.1984 27 N 0.3481 0.8409 -0.8329 N.ar 1 LIG1 -0.3456 28 N 2.1787 1.9437 6.3420 N.am 1 LIG1 -0.3252 29 N 1.2886 3.0595 3.1621 N.pl3 1 LIG1 -0.2981 30 N -3.2126 2.3730 1.8905 N.pl3 1 LIG1 -0.2806 31 N -3.3240 5.7142 5.3837 N.am 1 LIG1 -0.2811 32 N -2.9555 7.7619 8.3162 N.4 1 LIG1 0.2375 33 O 3.9913 2.8683 5.2845 O.2 1 LIG1 -0.2703 34 O -4.8876 6.2701 7.0519 O.2 1 LIG1 -0.2696 35 O -5.7425 1.4831 2.7328 O.3 1 LIG1 -0.4933 36 F 2.6484 5.1781 7.2686 F 1 LIG1 -0.2046 37 H -0.1299 7.2507 4.3582 H 1 LIG1 0.0619 38 H -0.0657 5.3035 2.7975 H 1 LIG1 0.0636 39 H -5.6972 4.6746 5.9638 H 1 LIG1 0.0637 40 H -6.7780 2.7704 4.7652 H 1 LIG1 0.0655 41 H 1.1675 7.1852 6.4899 H 1 LIG1 0.0646 42 H 2.9953 1.7825 0.8823 H 1 LIG1 0.0640 43 H -2.2852 4.4011 3.3220 H 1 LIG1 0.0656 44 H 2.4520 0.5121 -1.4104 H 1 LIG1 0.0807 45 H -2.5084 9.2308 9.8069 H 1 LIG1 0.0778 46 H -2.9419 9.9022 8.1156 H 1 LIG1 0.0778 47 H -1.2975 9.1059 8.4027 H 1 LIG1 0.0778 48 H -2.3915 6.9258 10.2037 H 1 LIG1 0.0778 49 H -1.1795 6.6536 8.8050 H 1 LIG1 0.0778 50 H -2.7656 5.7036 8.8547 H 1 LIG1 0.0778 51 H -6.0454 -0.5928 2.6029 H 1 LIG1 0.0660 52 H -5.7851 0.0946 4.3230 H 1 LIG1 0.0660 53 H -4.3593 -0.0374 3.1525 H 1 LIG1 0.0660 54 H -3.0399 8.4862 6.3218 H 1 LIG1 0.0913 55 H -1.7803 7.1732 6.6686 H 1 LIG1 0.0913 56 H -0.1759 0.3816 -1.6613 H 1 LIG1 0.1668 57 H 1.1348 2.0337 6.6141 H 1 LIG1 0.1453 58 H 2.7427 1.0697 6.6417 H 1 LIG1 0.1453 59 H 2.2149 2.4998 3.1821 H 1 LIG1 0.1536 60 H -3.8779 1.9602 1.1430 H 1 LIG1 0.1551 61 H -2.3510 6.0138 5.0157 H 1 LIG1 0.1550 62 H -4.0477 7.7489 8.5638 H 1 LIG1 0.2033 @BOND 1 1 2 ar 2 1 5 ar 3 1 37 1 4 2 12 ar 5 2 38 1 6 3 4 ar 7 3 11 ar 8 3 39 1 9 4 14 ar 10 4 40 1 11 5 15 ar 12 5 41 1 13 6 8 ar 14 6 9 ar 15 6 42 1 16 7 11 ar 17 7 13 ar 18 7 43 1 19 8 27 ar 20 8 44 1 21 9 16 ar 22 9 17 ar 23 10 12 ar 24 10 15 ar 25 10 19 1 26 11 31 1 27 12 29 1 28 13 14 ar 29 13 30 1 30 14 35 1 31 15 36 1 32 16 25 ar 33 16 27 ar 34 17 26 ar 35 17 29 1 36 18 25 ar 37 18 26 ar 38 18 30 1 39 19 28 am 40 19 33 2 41 20 24 1 42 20 31 am 43 20 34 2 44 21 32 1 45 21 45 1 46 21 46 1 47 21 47 1 48 22 32 1 49 22 48 1 50 22 49 1 51 22 50 1 52 23 35 1 53 23 51 1 54 23 52 1 55 23 53 1 56 24 32 1 57 24 54 1 58 24 55 1 59 27 56 1 60 28 57 1 61 28 58 1 62 29 59 1 63 30 60 1 64 31 61 1 65 32 62 1 @MOLECULE 2_27 62 65 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C 0.4708 6.3625 4.6102 C.ar 1 LIG1 -0.0573 2 C 0.5066 5.2745 3.7382 C.ar 1 LIG1 -0.0396 3 C -5.1829 4.1941 5.1165 C.ar 1 LIG1 -0.0369 4 C -5.7868 3.1301 4.4468 C.ar 1 LIG1 -0.0164 5 C 1.1957 6.3259 5.8014 C.ar 1 LIG1 -0.0256 6 C 1.9927 1.5647 0.4814 C.ar 1 LIG1 -0.0318 7 C -3.2764 4.0413 3.6404 C.ar 1 LIG1 -0.0156 8 C 1.7112 0.9101 -0.6990 C.ar 1 LIG1 0.0042 9 C 0.7556 1.9065 1.0852 C.ar 1 LIG1 0.0588 10 C 1.9921 4.1130 5.2486 C.ar 1 LIG1 0.0927 11 C -3.9277 4.6498 4.7133 C.ar 1 LIG1 0.0355 12 C 1.2672 4.1497 4.0574 C.ar 1 LIG1 0.0474 13 C -3.8802 2.9772 2.9707 C.ar 1 LIG1 0.0775 14 C -5.1355 2.5215 3.3738 C.ar 1 LIG1 0.1413 15 C 1.9563 5.2011 6.1206 C.ar 1 LIG1 0.1373 16 C -0.2479 1.4427 0.2435 C.ar 1 LIG1 0.1451 17 C 0.3449 2.5556 2.2486 C.ar 1 LIG1 0.1373 18 C -1.8422 2.1996 1.5904 C.ar 1 LIG1 0.2232 19 C 2.7950 2.9506 5.6076 C.cat 1 LIG1 0.2461 20 C -3.8189 6.4462 6.4756 C.cat 1 LIG1 0.2624 21 C -4.1189 9.5023 6.4270 C.3 1 LIG1 -0.0429 22 C -2.6844 9.4310 8.3530 C.3 1 LIG1 -0.0429 23 C -5.4772 0.1726 3.2281 C.3 1 LIG1 0.0789 24 C -2.8401 7.5241 6.8997 C.3 1 LIG1 0.0458 25 N -1.5737 1.5560 0.4362 N.ar 1 LIG1 -0.1963 26 N -0.9767 2.7016 2.4999 N.ar 1 LIG1 -0.1984 27 N 0.3481 0.8409 -0.8329 N.ar 1 LIG1 -0.3456 28 N 4.1211 2.9298 5.1904 N.am 1 LIG1 -0.3252 29 N 1.2886 3.0595 3.1621 N.pl3 1 LIG1 -0.2981 30 N -3.2126 2.3730 1.8905 N.pl3 1 LIG1 -0.2806 31 N -3.3240 5.7142 5.3837 N.am 1 LIG1 -0.2811 32 N -3.5537 8.6371 7.4726 N.4 1 LIG1 0.2375 33 O 2.3093 2.0041 6.2482 O.2 1 LIG1 -0.2703 34 O -4.8876 6.2701 7.0519 O.2 1 LIG1 -0.2696 35 O -5.7425 1.4831 2.7328 O.3 1 LIG1 -0.4933 36 F 2.6484 5.1781 7.2686 F 1 LIG1 -0.2046 37 H -0.1299 7.2507 4.3582 H 1 LIG1 0.0619 38 H -0.0657 5.3035 2.7975 H 1 LIG1 0.0636 39 H -5.6972 4.6746 5.9638 H 1 LIG1 0.0637 40 H -6.7780 2.7704 4.7652 H 1 LIG1 0.0655 41 H 1.1675 7.1852 6.4899 H 1 LIG1 0.0646 42 H 2.9953 1.7825 0.8823 H 1 LIG1 0.0640 43 H -2.2852 4.4011 3.3220 H 1 LIG1 0.0656 44 H 2.4520 0.5121 -1.4104 H 1 LIG1 0.0807 45 H -4.6756 10.3710 6.9117 H 1 LIG1 0.0778 46 H -4.8239 8.9052 5.7591 H 1 LIG1 0.0778 47 H -3.2730 9.9124 5.7822 H 1 LIG1 0.0778 48 H -3.2775 10.3015 8.7891 H 1 LIG1 0.0778 49 H -1.7833 9.8189 7.7724 H 1 LIG1 0.0778 50 H -2.3083 8.7707 9.2028 H 1 LIG1 0.0778 51 H -6.0454 -0.5928 2.6029 H 1 LIG1 0.0660 52 H -5.7851 0.0946 4.3230 H 1 LIG1 0.0660 53 H -4.3593 -0.0374 3.1525 H 1 LIG1 0.0660 5