69153691 -OEChem-05062408423D 45 46 0 0 0 0 0 0 0999 V2000 -3.8833 2.9134 0.1075 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.6009 0.3732 -0.0775 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9142 -0.3972 -0.6562 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4760 -1.7984 -0.0334 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5486 -1.2575 1.6874 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9518 0.9472 -0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3625 0.9367 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6233 1.0054 0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0453 0.3026 -1.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6827 0.3695 -0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9119 0.2608 0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1756 2.0923 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1387 2.0820 0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1303 2.6597 0.7567 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9138 0.7984 -0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1077 -0.9688 1.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1117 0.1067 -0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3056 -1.6606 0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3076 -1.1228 0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9730 -1.0300 -1.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8440 -1.7436 -0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1477 -1.4787 -0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0209 -2.1992 0.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4576 -1.1909 -0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3755 0.9886 1.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7652 2.0442 0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5953 1.0515 -2.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6216 -0.4054 -2.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4962 -0.5245 -1.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9006 2.5746 1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2870 3.5515 1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7738 1.7542 -0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3334 -1.3973 1.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8469 0.5812 -1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4524 -2.6181 1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5398 -0.2800 -1.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5611 -1.7598 -2.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3746 -2.5222 0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6183 -0.7035 -0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4736 -2.9654 1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8524 -2.6755 0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0994 -1.0897 -1.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8069 -0.2388 -0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3210 -1.8638 -0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1278 -1.7479 2.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 20 1 0 0 0 0 4 19 1 0 0 0 0 4 24 1 0 0 0 0 5 23 1 0 0 0 0 5 45 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 12 2 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 17 1 0 0 0 0 15 32 1 0 0 0 0 16 18 2 0 0 0 0 16 33 1 0 0 0 0 17 19 2 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 3 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > 69153691 > 1 > 1 11 2 10 13 26 14 23 27 17 24 22 21 6 19 3 12 18 5 25 4 15 8 7 16 20 9 > 34 1 -0.11 10 -0.15 11 -0.14 12 0.11 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 0.42 21 -0.29 22 -0.29 23 0.42 24 0.28 29 0.15 3 -0.56 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 38 0.15 39 0.15 4 -0.36 45 0.4 5 -0.68 6 -0.14 7 0.08 8 0.42 9 0.42 > 9 > 8 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 6 11 15 16 17 18 19 rings 6 6 7 10 12 13 14 rings > 24 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 041F339B00000001 > 70.8673 > 40.597 > 10554248 39 11025782194199058904 11103572 155 17969216738704818699 11961588 58 8142094160939169357 12166972 35 18186800292483411828 12236239 1 18339077091554192460 12592606 108 18341044229657575231 12760667 363 18341044194785659543 13530399 1 11167356450698092794 13533116 47 18338231690854406332 13668630 136 18333726901816110934 13673619 4 18260823830786811301 13690498 29 18187354429432713621 14123256 34 18412259549467436599 14347424 109 17203324571734574257 14428016 545 18273501161627436025 15142383 8 12031790271302466854 17134984 74 17385999581574041010 18335252 98 18411979200468600272 195137 95 13254810014467590091 20157964 124 8718561531059208512 21150785 3 15936407844801482254 21267235 1 18413388739535362988 21585481 151 17917995018256162159 22288116 15 13262403293540012803 23522609 53 18126593264650399065 23559900 14 17845915365772422208 23569943 247 17761211008978118162 246663 6 18409167722738722487 2838139 119 10879997952215482003 312425 54 14908176477864531758 4107672 100 17531796975654508133 439807 62 18335417963162558295 465052 167 18201434801033703796 5104073 3 17917418826860220440 5283384 27 10447936066277566483 54039377 194 18410013242869612943 5470011 282 17749389282455052734 54728670 133 15194732194801947969 6327066 14 8862949377134279497 636775 8 18411142433365157998 9995097 26 17894353301844330166 999808 66 18186803613041685843 > 476.37 24.73 2.83 1.19 0.27 1.19 0.01 -24.37 2.06 -4.01 0.64 -1 -0.27 0.53 > 975.856 > 280.4 > 2 5 10 $$$$