11958755 -OEChem-05042404513D 43 46 0 0 0 0 0 0 0999 V2000 3.2784 -3.6966 0.5897 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1173 0.2824 -0.1165 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5413 -2.2166 0.1390 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9171 0.1168 -0.1718 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4990 -3.1288 0.1489 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1112 -0.0943 -0.5152 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3921 -0.5103 -0.6104 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8871 -2.9356 -0.1786 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1644 -0.9220 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2800 -1.0382 -0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2620 -0.1590 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6090 -2.4795 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8505 -2.5720 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1901 0.9943 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7628 -1.3886 0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7944 1.3555 -1.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4591 1.7193 1.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4566 0.3345 -0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6681 2.4420 -1.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3327 2.8058 1.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7764 -0.1153 -0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2045 1.6319 0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9372 3.1672 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8341 0.7242 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2621 2.4716 0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5769 2.0176 0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1499 1.1937 0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8196 -1.5691 0.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5937 0.8005 -2.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9950 1.4502 2.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 -1.2210 -1.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0658 -3.9332 -0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6918 -2.3515 0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1386 2.7236 -2.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5422 3.3708 2.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9846 -1.1229 -0.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1931 2.0184 0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6174 4.0132 -0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0612 3.4787 0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3499 2.7218 0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1619 2.0757 -0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0883 1.4597 1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1045 0.6774 0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 24 1 0 0 0 0 2 27 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 4 9 2 0 0 0 0 4 11 1 0 0 0 0 5 12 2 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 7 18 1 0 0 0 0 7 31 1 0 0 0 0 8 12 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 28 1 0 0 0 0 16 19 1 0 0 0 0 16 29 1 0 0 0 0 17 20 2 0 0 0 0 17 30 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 19 34 1 0 0 0 0 20 23 1 0 0 0 0 20 35 1 0 0 0 0 21 24 1 0 0 0 0 21 36 1 0 0 0 0 22 25 2 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 M END > 11958755 > 0.8 > 2 6 3 7 5 4 1 > 40 1 -0.57 10 0.45 11 0.14 12 0.5 13 0.62 14 0.03 15 -0.14 16 -0.15 17 -0.15 18 0.1 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 0.28 28 0.15 29 0.15 3 -0.06 30 0.15 31 0.4 32 0.4 33 0.4 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 5 -0.51 6 -0.49 7 -0.46 8 -0.85 9 0.51 > 4 > 10 1 1 acceptor 1 2 acceptor 1 6 acceptor 1 7 donor 1 8 donor 3 5 8 12 cation 5 3 5 9 10 12 rings 6 14 16 17 19 20 23 rings 6 18 21 22 24 25 26 rings 6 3 4 9 11 13 15 rings > 27 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 00B679E300000002 > 116.2517 > 50.886 > 10 15 17894632582345979561 10050765 1 18410855490552720350 10165383 225 18334861632534546772 10411042 1 17833267520272843082 10595046 47 18413105053093528487 11273773 38 18263367056837941444 1200032 147 17967821591704101808 12390115 104 18267878339955107914 12788726 201 17489314044373326656 13540713 5 18267846415448269118 1361 2 18408888446748785952 13878862 14 18118381987011540853 13885169 86 18263934391499050844 13955234 65 18261951826268890626 14114211 68 18336562572601109284 14168556 18 18265336286921686699 14216079 64 8646776586462722673 14251764 75 18336828705749085396 14257110 125 18410857672110497188 14347332 77 9799422121713158475 14394314 77 18341901771244308145 14461889 52 18041285460528127203 14537116 161 16988841653568609545 14565420 104 18187643591899821595 14739800 52 18272358789814410944 14790565 3 18341052921742616425 14840074 17 17676492795394769108 14849402 71 18336265618493815418 15183329 4 15984834743446139492 15198563 99 17481981646077839655 15475509 35 16226599655640558922 15510800 12 11603356760740872792 1979834 28 17967535670687030868 21033648 144 18260540126421432991 21033648 29 18125433357782766008 21315764 268 18263077713337745141 21987483 16 18040437703199583795 2303208 19 13182728287034338501 23522609 53 17774455889006554201 23559900 14 17987520303813163982 23845131 108 18260830435792904730 245318 6 17896336880977209516 283562 15 17975125754030816210 2838139 119 18201431519515412380 3246875 12 18337955696672209691 335352 9 18410578349872679862 3411729 13 18407758131994760402 34797466 226 17846223224511062389 350125 39 18336546002696142572 38570 142 18340781389910361740 3918712 181 18341886441556540992 4073 2 18187651323468747299 437795 163 18339639062334302247 44249763 50 17344898840400233264 444735 82 18335423418557579709 5104073 3 18187077386535490778 5385378 56 18335134294179947130 54583773 228 18413101781125541237 550186 72 18410572882305972093 5758199 1 18341618131471360177 7288768 16 18113616832470994506 7808743 9 18339076102930765312 86090 222 14418680391354971376 9849439 229 18337668745707395480 > 514.02 18.3 4.13 0.89 21.99 2 -0.03 -18.38 0.36 -5.03 0.65 -1.04 -0.42 -1.05 > 1137.203 > 274.1 > 2 5 10 $$$$