4797032 -OEChem-05072401123D 41 44 0 0 0 0 0 0 0999 V2000 3.9415 -1.7238 -0.5364 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.7325 -0.2117 -0.0380 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9274 -0.0422 -0.0622 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6207 0.7094 0.2566 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6003 -1.1539 0.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7133 0.5777 -1.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9848 -0.7071 1.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0987 0.9358 -0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5565 0.0805 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7302 -1.0552 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9386 1.3453 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7519 0.3314 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3418 -0.9309 0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5502 1.4697 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6957 0.4611 0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5747 -0.5330 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9996 -0.3797 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3613 -0.7887 -0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9882 0.4919 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7083 -1.1613 -0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0012 1.4310 0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6910 -0.2131 -0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3442 1.0669 0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0441 -1.4822 1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6852 -2.0006 -0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8022 -0.1400 -1.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2399 1.4816 -1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5328 -1.5551 1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9239 0.0694 1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0445 1.7301 0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7289 1.2973 -1.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1543 -2.0559 0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5386 2.2496 -0.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7660 -1.8449 0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1084 2.4621 -0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0714 1.4463 0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2038 -1.5087 -0.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9865 -2.1588 -0.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7415 2.4337 0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7396 -0.4811 -0.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1221 1.7912 0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 17 2 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 11 14 2 0 0 0 0 11 33 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 2 3 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 4797032 > 0.8 > 1 4 3 2 > 33 1 -0.08 10 -0.15 11 -0.15 12 0.03 13 -0.15 14 -0.15 15 -0.18 16 -0.11 17 0.33 18 0.04 19 0.23 2 -0.56 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.84 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 5 0.37 6 0.37 7 0.28 8 0.28 9 0.1 > 4.2 > 7 1 2 acceptor 1 3 cation 1 4 acceptor 5 1 4 17 18 19 rings 6 18 19 20 21 22 23 rings 6 2 3 5 6 7 8 rings 6 9 10 11 12 13 14 rings > 23 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 0049326800000001 > 73.0946 > 35.595 > 10 15 18334572482482725144 10050765 1 18122061992500247499 10299344 5 16988843882149557951 10319688 140 17630899205303350918 10968037 39 18411698794695789367 11315181 36 18202003227534754969 11524674 6 16200431390462949799 11638347 137 17530677694286902706 11719270 70 18271803502505060702 12091667 2 18334574651441118391 12166972 35 17967536783194641964 12236239 1 17095239211385228946 125118 31 18186522103056618004 12516196 113 18412263939013774840 13073987 5 18339925905144023648 13533116 47 16845295990988188510 13685833 64 18411984658918138432 13885169 127 18334013865829694725 13914758 101 15574709166706885301 14123256 10 18341894086618283076 14170010 4 18341893017920876480 14251764 18 17489872630597237441 14251764 46 18410856563945338874 14856354 85 15769772481763015581 14933364 13 18410293609686381256 15183329 4 18131067117116921275 15419008 47 18187075157147283965 15419008 91 18041543823922522797 15510794 2 18335140887013249507 15716309 27 17846498127686636911 15840311 113 17749114435736688204 15849732 13 18259704505941980231 17093844 174 18113618981041072249 18006028 8 17846779607143204185 18335252 98 18408045117520208347 18608769 82 18336829783596083363 20157964 124 18272089397081649038 20238998 120 18334857216454410284 21236236 1 18200596896075475793 21267235 1 18409454682377834616 21315763 28 18341331115654229416 21521721 280 18060138769198064762 220451 1 16487252162273666511 22224240 67 16558746819469967254 23035841 295 16343982511439907055 23521765 1 18341894095129018374 23559900 14 18341604979463965545 249057 3 16877664591423747143 3004659 81 17894912940362109532 335352 9 18409726271378845989 34797466 226 17703796925198284196 3545911 37 18411981360646882172 4073 2 18187368783203140066 4325135 7 18202001032173431476 4339292 15 16588595322782248347 444735 82 18334296517770519284 5104073 3 18339644413008517434 54039377 194 17773865576217540543 59682541 35 18339643442076986890 59755656 520 16443062833140788963 67123 10 18343300380145971935 8209 1 18410573985151457652 > 461.35 24.94 1.46 0.8 1.18 0.01 -0.02 -0.33 0.25 -0.78 -0.01 0.67 0.03 1.51 > 994.649 > 254.8 > 2 5 10 $$$$