60193972 -OEChem-05122418133D 63 68 0 1 0 0 0 0 0999 V2000 3.1393 -3.6286 1.7206 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7281 2.0599 -2.6493 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7552 4.4146 0.9713 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9680 -2.5566 0.0576 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1211 -1.0665 -0.8728 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.3814 2.2310 -0.4530 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6324 -0.3856 1.2492 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3993 -1.3651 -0.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7458 -2.1267 0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6491 -2.0077 -1.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9105 -1.8097 -1.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4561 0.1857 -0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6825 0.9177 -0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0195 0.3985 -1.0962 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1540 -3.5158 -0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0402 -3.2433 0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4943 1.0613 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5422 -3.7148 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2006 -2.4632 -0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9390 2.3482 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5186 -1.3894 0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2924 0.7202 -2.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8431 0.9205 0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3000 3.3494 -0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6722 3.4925 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9586 -1.0377 0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5858 2.0574 0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0078 3.3233 0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2848 -0.1434 1.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9678 -1.6063 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6244 0.1469 1.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2769 -1.2505 0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1070 5.6835 0.9157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9237 -1.5183 1.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0957 -2.9682 0.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4570 -2.7900 -1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4086 -1.3255 -1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0725 -2.8880 -1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7989 -1.6717 -2.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7924 0.9069 -0.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8781 -4.1202 -1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1722 -4.4443 -0.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7249 -3.6209 1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1485 -1.5419 -0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5993 -2.3514 -1.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8619 -0.9113 1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4326 -2.4704 0.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1012 0.0935 -2.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4078 0.5889 -3.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3144 -0.0549 0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1931 3.8562 -1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3242 3.0094 -0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0606 4.0365 0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1797 4.4548 0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 1.9416 0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9019 2.2523 -3.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5245 0.3209 2.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7522 -2.3113 -0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9314 0.8386 2.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1007 -1.6668 -0.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8459 6.4359 1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2835 5.7483 1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7912 5.9312 -0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 22 1 0 0 0 0 2 56 1 0 0 0 0 3 28 1 0 0 0 0 3 33 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 5 21 1 0 0 0 0 6 13 1 0 0 0 0 6 20 1 0 0 0 0 6 24 1 0 0 0 0 7 31 2 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 22 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 41 1 0 0 0 0 17 20 2 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 27 2 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 28 2 0 0 0 0 25 54 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 29 31 1 0 0 0 0 29 57 1 0 0 0 0 30 32 2 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 M END > 60193972 > 1 > 1 15 8 13 12 11 3 7 5 9 4 2 10 6 14 > 45 1 -0.57 10 0.22 11 0.27 12 -0.16 13 -0.33 14 0.45 15 -0.1 16 0.63 18 -0.2 19 -0.2 2 -0.68 20 -0.15 21 0.41 22 0.28 23 -0.15 24 0.26 25 -0.15 26 -0.14 27 -0.15 28 0.08 29 -0.15 3 -0.36 30 -0.15 31 0.16 32 0.16 33 0.28 4 -0.51 41 0.1 42 0.1 43 0.1 44 0.1 45 0.1 5 -0.81 50 0.15 54 0.15 55 0.15 56 0.4 57 0.15 58 0.15 59 0.15 6 0.05 60 0.15 7 -0.62 8 0.16 9 0.22 > 7.8 > 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 cation 1 6 cation 1 7 acceptor 4 4 8 9 10 rings 5 6 12 13 17 20 rings 6 17 20 23 25 27 28 rings 6 5 8 11 12 13 14 rings 6 7 26 29 30 31 32 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967CB400000001 > 98.4941 > 61.076 > 10006869 2 18131637760085322193 10074138 170 17184448933819672106 10290309 65 18120920961883330052 10411042 1 18267868289948413294 1100329 8 17906447732144609564 11297750 10 18115020810499484517 11578080 2 17822570495598090141 12107183 9 18126298450121328729 12293681 160 17110130756433306557 12422481 6 18201438021684305755 12788726 201 17972607584677323986 12988421 55 17909245220707412952 13140716 1 18123185972799353904 13383668 251 18339630247937940474 13540713 4 18114727271022904101 13785724 45 18200325307802055622 14363568 33 18411418415025416376 14444916 359 18194123152126558748 14739800 52 17489303148351942075 14787075 74 18041854904414700794 14790565 3 17978232986617511941 14849402 71 18341060687085582002 14955137 171 18198349459421042534 15347590 135 18187921713309571074 15420108 30 18058448875492306623 15775530 1 18115005434305392813 15927050 60 18053949734368108390 17980427 26 18127689542208940852 18393751 57 17832984232550518633 20028762 73 17188131730632349174 20101258 96 18195245516446433766 20642791 268 17844824598391955955 21639891 77 18045777880191848348 22182313 1 17895177914480476015 244849 19 18041264518499602935 25223398 141 17099187403998417917 3411729 13 18200321038155962491 5171179 24 18335977589243659741 552612 73 18186804634626704837 6086070 43 18341611452543929541 6371380 46 18053395580808571176 > 641.59 11.64 6.36 1.66 12.13 5.77 0.57 -7.47 -5.07 -13.08 -1.62 1.86 0.23 1.58 > 1408.169 > 348.6 > 2 5 10 $$$$