1122154 -OEChem-04262414253D 50 50 0 0 0 0 0 0 0999 V2000 2.8555 -2.0422 -0.9930 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4711 -2.0941 -0.2896 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9825 2.3773 0.5635 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0492 0.5620 0.2416 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 -0.0743 -0.1537 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6162 1.2904 0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1338 -0.5558 -0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6561 2.3274 -0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6074 -1.2713 0.9885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7090 -0.9042 -0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5253 3.7531 -0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0456 -1.7584 0.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3380 -0.3263 -0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1023 -0.6927 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2980 -1.1379 -0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3897 0.6458 0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1406 -1.6097 -0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4662 -1.1884 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7153 1.0673 0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7535 0.1501 0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9287 -2.7694 0.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8639 3.2489 0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6850 1.0024 -0.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4197 1.4818 1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6822 1.3795 0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7926 0.2873 -0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1919 -1.2492 -1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5985 2.2404 -1.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8581 2.1370 -1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5228 -0.6007 1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9540 -2.1272 1.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5648 4.4637 -1.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 3.9936 0.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5735 3.8924 0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1586 -2.4644 0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7303 -0.9206 0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3437 -2.2652 1.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2207 0.7345 -0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4580 -2.2062 -0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5654 1.3306 0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9276 -2.6556 -0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1187 -3.3551 1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3211 -2.0540 1.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7337 -3.4501 0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2552 2.9775 1.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2746 3.3177 -0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2621 4.2503 0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1618 1.8680 -1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7213 0.1937 -1.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7089 1.2980 -0.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 18 1 0 0 0 0 2 21 1 0 0 0 0 3 19 1 0 0 0 0 3 22 1 0 0 0 0 4 20 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 2 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 17 18 2 0 0 0 0 17 41 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 M END > 1122154 > 1 > 1 5 15 17 10 16 3 14 4 8 7 2 9 12 11 13 6 18 > 23 1 -0.57 10 0.62 13 -0.14 14 0.03 15 -0.18 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.36 20 0.08 21 0.28 22 0.28 23 0.28 3 -0.36 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 5 -0.66 6 0.3 7 0.3 > 10 > 7 1 1 acceptor 1 11 hydrophobe 1 12 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 14 16 17 18 19 20 rings > 23 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 00111F6A00000001 > 80.8032 > 35.531 > 10906281 52 18059591152942761821 11089746 13 18333724698139081511 11315181 36 18334577923684043018 12107183 9 18193277395329044208 12166972 35 17894915169413044404 12236239 1 17967814946614156926 12403259 118 18272087193082892206 12403260 363 18411136952775313086 12507557 5 18410853227167355936 12596602 18 18040714792455132162 12616971 3 18060137695166304806 12633257 1 18337113359027942972 13533116 47 18188772880841698458 13583140 156 17749396905858459785 14251764 18 18259982687575787458 14341114 176 18408887343563734520 14466204 15 18265893567306864906 14790565 3 18198073482699140985 14849402 71 18262521515722168700 15196674 1 18338800121117122757 17492 89 18336266855043294546 17844677 252 18336835276505456483 21033648 29 17416665996154939282 21315763 129 18410572890240992710 21623110 236 18341341092979822465 21709351 56 18412258437424367846 21792934 111 18341889710779844945 23402539 116 18410006637373513335 23559900 14 18341328916114249554 245318 6 17318747033511962788 345986 75 17461418262868163266 350125 39 18411982473022683188 351380 180 18409729564927782178 392239 28 18337686277436662203 4214541 1 18411139104142562718 474 4 17750801149969407884 5104073 3 18339367460463577379 5283173 99 18334287657278757293 59755656 520 17240202119185560411 67856867 119 18410853300245032028 9709674 26 18057333794692387783 9981440 41 17759521467237372016 > 444.87 15.03 3.56 0.9 8.68 2.8 0.02 -5.29 1.82 0.55 0.41 0.22 -0.06 -0.64 > 892.029 > 264 > 2 5 10 $$$$