54312876 -OEChem-04262420483D 52 56 0 0 0 0 0 0 0999 V2000 0.7914 -3.6214 -1.1816 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7631 -2.7352 1.5508 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8996 0.2395 -0.5045 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9576 2.1684 1.5278 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9181 3.7282 0.7121 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2509 3.9141 -1.5287 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9740 -2.1654 -0.6539 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8795 -1.4532 -1.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7273 -0.1972 -1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8102 -0.7484 -0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2322 -1.8111 -1.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3731 0.7191 -0.9207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1720 -2.2861 -2.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1314 -0.4800 -0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8083 1.1324 0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0062 1.1961 -2.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4061 0.7293 0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1407 -1.4298 -0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8767 2.0222 0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0746 2.0858 -1.9572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5098 2.4988 -0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6900 0.9888 0.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9337 -2.7873 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4245 -1.1700 0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6992 0.0392 0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2056 -1.7967 1.6568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7134 -1.5920 0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8422 -1.2788 2.7963 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9003 -0.8421 0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6218 3.4289 -0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0151 -0.5404 2.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5391 -0.3236 1.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2912 2.3677 1.9946 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7140 -2.7334 -1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2702 -2.7555 -3.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0089 -1.6772 -2.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3280 0.7680 1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6779 0.8892 -3.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6422 1.4905 0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9586 -2.3811 -0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1846 2.3158 1.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5537 2.4466 -2.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2099 -1.9100 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7174 0.1755 1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4385 -1.4435 3.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3172 -0.6652 -0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5231 -0.1299 3.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 0.2545 1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3247 3.3562 2.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5609 1.6380 2.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0090 2.3824 1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6696 4.3553 0.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 23 1 0 0 0 0 2 23 1 0 0 0 0 2 26 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 22 1 0 0 0 0 4 33 1 0 0 0 0 5 30 1 0 0 0 0 5 52 1 0 0 0 0 6 30 2 0 0 0 0 7 23 2 0 0 0 0 7 27 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 34 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 37 1 0 0 0 0 16 20 2 0 0 0 0 16 38 1 0 0 0 0 17 22 1 0 0 0 0 17 39 1 0 0 0 0 18 24 2 0 0 0 0 18 40 1 0 0 0 0 19 21 2 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 21 30 1 0 0 0 0 22 25 2 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 28 31 1 0 0 0 0 28 45 1 0 0 0 0 29 32 1 0 0 0 0 29 46 1 0 0 0 0 31 32 2 0 0 0 0 31 47 1 0 0 0 0 32 48 1 0 0 0 0 33 49 1 0 0 0 0 33 50 1 0 0 0 0 33 51 1 0 0 0 0 M END > 54312876 > 1 > 1 12 3 91 62 113 116 87 71 79 21 17 117 27 81 84 6 112 100 70 77 44 83 72 49 94 64 99 106 101 63 37 30 54 19 5 68 69 85 23 108 2 11 32 46 61 73 51 102 38 89 110 28 75 58 15 29 48 103 47 96 33 41 115 59 14 36 13 88 109 92 18 60 45 52 95 82 65 20 53 57 43 111 104 39 105 42 98 22 97 107 55 86 76 40 16 25 10 66 35 4 114 93 50 31 34 74 24 8 26 56 90 67 7 80 78 9 > 47 1 -0.29 10 0.09 11 -0.15 12 0.05 13 0.41 14 0.05 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.08 20 -0.15 21 0.09 22 0.08 23 0.43 24 -0.15 25 -0.15 26 0.04 27 0.23 28 -0.15 29 -0.15 3 -0.28 30 0.63 31 -0.15 32 -0.15 33 0.28 34 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.65 52 0.5 6 -0.57 7 -0.57 8 -0.18 9 0.09 > 7 > 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 5 6 30 anion 5 2 7 23 26 27 rings 5 3 8 9 10 11 rings 6 12 15 16 19 20 21 rings 6 14 17 18 22 24 25 rings 6 26 27 28 29 31 32 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 033CBFAC00000001 > 82.0478 > 55.954 > 10674148 151 18271814575347312588 10838868 217 17905604398785511165 11578080 2 13829564427059770965 12156800 1 14690358711040654838 12422481 6 18338795598848902109 12633257 1 18113893866747205811 13165054 342 17844509188757659160 13782708 43 16225757498173349971 13785724 45 18053393101784026454 14020679 6 18113901567423159843 14190465 44 18270970047422147233 14739800 52 18129658741896891409 14840074 17 18335127714110851118 14955137 171 18341615889044939622 15160629 35 17770748472630057240 15219462 58 15866561342739928374 15238133 3 17917994987937630945 15297060 5 17916576678985272690 15475509 35 16950570947913163627 15840311 113 17632011923859660739 15950262 2 15911894315170998034 15968369 153 17480288411393562242 1813 80 18041556936493872686 20554085 129 16989129772442306799 20642791 268 18342168930456003231 21033648 29 17417511541301713859 21421861 104 18407758136311040988 21796203 349 17823113723805844016 21859007 373 17753329774006827669 23559900 14 17844267129149049367 244849 19 16517059939777781231 25147074 1 18197766903047397559 3411729 13 18336551624080352548 3633792 109 18115286970256015319 392239 28 17894618253976702762 394071 54 18410008797535925379 4112364 45 18412832378473672233 5104073 3 18262249893347083843 56638632 10 17773851204059397193 5951187 136 17059493088145799760 6669772 16 11243412971781381246 86090 222 16008746914000874513 > 658.37 15.09 4.35 2.33 26.14 2.27 -0.6 5.55 -10.82 -4.82 1.12 -1.61 -0.22 -4.06 > 1439.269 > 359.6 > 2 5 10 $$$$