21229879 -OEChem-04262406073D 44 47 0 0 0 0 0 0 0999 V2000 -4.0949 5.5552 -0.0206 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.5918 -0.1031 0.3092 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1742 -1.0147 -0.2777 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2651 -4.5156 -0.0266 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8981 -0.4559 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 -2.7050 -0.0206 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3268 -2.3241 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1503 -1.9707 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5449 -0.8541 0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1809 0.9657 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0702 -2.7911 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4655 -0.4147 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0001 -1.3478 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4341 -3.3004 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7178 -1.5481 -1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7404 -1.6154 1.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6671 0.3913 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8754 -0.7701 -1.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8980 -0.8373 1.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6433 1.7806 -1.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9908 1.5190 0.9869 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9192 -0.2227 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5733 1.7825 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9157 3.1485 -1.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2630 2.8869 0.9824 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7255 3.7017 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0776 0.5544 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7316 2.5596 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9837 1.9455 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1303 -3.8586 -0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2690 -1.8171 -2.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3100 -1.9379 2.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3049 -0.4491 -2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3453 -0.5694 2.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4718 -3.3425 -0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0164 1.3626 -1.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4103 0.8983 1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0103 -1.3060 -0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6051 2.2774 0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4904 3.7692 -1.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8946 3.3025 1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0526 0.0764 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6588 3.6428 0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8856 2.5505 0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 9 2 0 0 0 0 3 13 2 0 0 0 0 4 14 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 35 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 7 14 1 0 0 0 0 8 11 1 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 10 20 2 0 0 0 0 10 21 1 0 0 0 0 11 30 1 0 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 15 18 1 0 0 0 0 15 31 1 0 0 0 0 16 19 2 0 0 0 0 16 32 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 24 1 0 0 0 0 20 36 1 0 0 0 0 21 25 2 0 0 0 0 21 37 1 0 0 0 0 22 27 1 0 0 0 0 22 38 1 0 0 0 0 23 28 2 0 0 0 0 23 39 1 0 0 0 0 24 26 2 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 27 29 2 0 0 0 0 27 42 1 0 0 0 0 28 29 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 M END > 21229879 > 0.8 > 1 2 > 42 1 -0.11 10 0.12 11 -0.18 13 0.69 14 0.62 15 -0.15 16 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.11 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.24 6 -0.49 7 0.03 8 0.03 9 0.62 > 3.4 > 9 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 6 10 20 21 24 25 26 rings 6 17 22 23 27 28 29 rings 6 5 6 7 9 13 14 rings 6 8 12 15 16 18 19 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 0143F13700000001 > 112.8144 > 45.672 > 10050765 1 18338798896972965139 100830 39 18410009970832390340 10087517 78 18337389465120992654 10411042 1 17834395996833028595 10670039 82 18411131468128573488 10675989 125 17619068326421975961 10864689 126 18049450236381894756 10937287 8 18194682562588311681 11059845 2 18121467234652016474 11101153 10 18266457792080089700 11135609 187 18191012410446191621 11135609 201 18342460288242126473 11477941 20 17912634997780284990 11720765 8 17337883621350434382 11761917 142 18341038688817857288 12107183 9 18118673337020216434 12390115 104 18341339894082046801 12788726 201 18335128830744774451 13726171 33 18342181050843416944 13911987 19 16629133250760948590 13965767 371 17752206080504626535 14223995 32 18269261392993428104 14251764 38 18337115682673925884 14251764 75 18125446302397717977 14347329 18 18341606015072985824 14739800 52 18337375141795386234 14790565 3 18338518512848577097 15320467 1 18410575046420966712 15400415 2 18194401078885906612 15419008 145 18262500599416300960 15419008 42 17988370248482796262 155225 5 18411419505510071784 15876981 60 18119528996904403903 18393751 57 18334870394162238267 19309040 13 17488186993573640205 19611394 137 17754183299392729643 21033650 10 18190203307199857910 21133410 127 17681842800169942436 21133410 32 15265339679369265732 21796203 349 17396451736619017139 22956985 138 16456024146866272595 23569914 2 17412699022674698800 24771293 8 18200606886554450235 283562 15 18409726245535760435 2838139 119 18342735243885580252 3418910 222 17682974537031713476 350125 39 18412262844287731529 4144715 1 18409174329253167418 4197921 191 18187644760747863748 469060 322 16877940555155512294 50009960 94 8977192457418168488 508706 21 18270668874591306304 5104073 3 18113901503251305930 5283173 99 18341333370759889000 563151 74 15719944714756732905 57527585 21 18199726121235692181 5951187 136 17553206501939152077 6036956 94 18116720801516224029 6327066 14 18263639563917150085 636775 72 18194962066904066928 6371009 1 18335134349487417532 6673363 416 17760944231231411500 6677587 24 15873294619601249719 6700243 42 17480341123574452286 7808743 9 18410572881635052200 9849439 229 18192715540465637053 > 575.18 15.17 5.93 0.96 21.72 3.15 -0.01 14.71 0.6 -9.82 -0.15 -0.03 0.08 -0.08 > 1262.452 > 316.7 > 2 5 10 $$$$