57808558 -OEChem-05032418513D 42 45 0 0 0 0 0 0 0999 V2000 0.3252 -1.9757 -0.0745 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3966 -1.3962 0.5468 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1985 0.7253 -0.5790 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0535 0.4250 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4465 -0.8664 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8662 -1.1498 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8027 1.5905 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4342 0.5885 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2611 -0.5286 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5490 -1.3325 1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5511 -1.2410 -1.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 -1.7773 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6015 -1.6974 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2163 2.1975 -1.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2146 2.1069 1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9166 -1.6063 1.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9187 -1.5148 -1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6988 -0.3922 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0418 3.3212 -1.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0400 3.2304 1.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0641 -1.9895 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4536 3.8376 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7361 -1.2365 0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.8200 -0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3719 -0.1390 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8553 1.5912 0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0296 -1.2657 2.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0332 -1.1022 -2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2403 -2.6959 -0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9044 1.8079 -2.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9015 1.6460 2.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4372 -1.7482 2.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4409 -1.5849 -2.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3641 3.7937 -2.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3610 3.6325 2.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2309 -3.0704 -0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5524 -1.5915 0.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5537 -1.5266 -0.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0964 4.7123 0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3037 -2.0421 0.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9527 1.7182 -1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4488 -0.0370 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 12 2 0 0 0 0 2 18 1 0 0 0 0 2 23 2 0 0 0 0 3 18 2 0 0 0 0 3 24 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 9 2 0 0 0 0 8 26 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 10 16 1 0 0 0 0 10 27 1 0 0 0 0 11 17 2 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 14 19 1 0 0 0 0 14 30 1 0 0 0 0 15 20 2 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 19 22 2 0 0 0 0 19 34 1 0 0 0 0 20 22 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 25 1 0 0 0 0 23 40 1 0 0 0 0 24 25 2 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 57808558 > 0.6 > 1 2 > 35 1 -0.62 10 -0.15 11 -0.15 12 0.16 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.62 19 -0.15 2 -0.62 20 -0.15 21 0.14 22 -0.15 23 0.16 24 0.16 25 -0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 39 0.15 40 0.15 41 0.15 42 0.15 5 0.31 8 -0.15 > 3 > 7 1 1 acceptor 1 2 acceptor 3 2 3 18 cation 6 1 4 5 8 9 12 rings 6 2 3 18 23 24 25 rings 6 6 10 11 13 16 17 rings 6 7 14 15 19 20 22 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 037216AE00000001 > 85.6193 > 35.523 > 10050765 1 18194965145746355630 104564 63 18411981339082459365 10670039 82 18263381269369001212 11045515 52 18261949756146855661 11101153 10 18263089958706815796 11578080 2 17129329496564131133 12107183 9 17685768031095174250 12166972 35 17822573927150222375 12236239 1 17775007950743242519 12390115 104 18269570359907476664 12516196 113 18339641264898209235 12760667 363 18410572907136174651 12788726 201 18336536149455889395 13004483 165 18339636836649276745 13073987 5 18409724033748636738 13134695 92 18197496449320433365 13140716 1 18195246856803836434 13631057 29 18410288103554132098 13911987 19 18188781685081940382 14028597 1 17749385928322621091 140371 6 18187941611127563622 14118638 360 18407760336098726286 14347332 77 18341898446606694534 14840074 17 18200601422216326670 14910302 57 17346335790402175078 14955137 171 18123756610855329755 15131766 46 15050021265140399434 15849732 13 17846220012134403559 16087824 20 18339642223720784837 16752209 62 18339065030721529426 17138139 8 17622397764507434061 17357779 13 18340757226387469909 17492 89 18265612092215122866 1813 80 18270697470578158007 19427546 62 17618507580240386361 200 152 18408600383428931822 21049683 271 18117844532600692477 21236236 1 18410856525559755976 21641784 216 18261688029134678788 21756936 100 17130150797517371280 21792961 116 18114452406038109615 22182313 1 17844820195981678926 23175994 123 18187928443137414927 23227448 37 18264490585705883252 23402539 116 18411980286378037791 23558518 356 18117006493738861922 23559900 14 17604144956072196282 25147074 1 18261127265736348564 283562 15 18408884018805828139 3027735 51 18338516339848807315 312423 11 18187939361107636422 350125 39 18412266142632899064 376196 1 16089801532295037981 3918712 181 17686066390011468724 404807 14 14930360048510233176 4409770 3 18339912728690788029 469060 322 18335713731880140257 497634 4 18113899338782746654 5104073 3 18337100161110069994 5171179 24 17916286398819573289 57527295 17 18044345350366065399 5969126 39 18341323453147672133 6009941 240 17458069249255277905 7164475 11 18411139100195833206 7237137 82 18411420605095156572 > 499.55 12.1 3.75 1.14 14.9 4.37 0.03 -7.16 -0.17 -5.11 0.19 -0.93 0.3 -0.59 > 1117.83 > 262.1 > 2 5 10 $$$$