70312761 -OEChem-05062409013D 47 50 0 1 0 0 0 0 0999 V2000 -3.5883 2.8739 0.0292 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3588 -0.1841 1.8776 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3320 -0.7872 -0.2429 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2632 0.9395 0.0232 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3322 -1.3690 0.2414 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8519 -1.1493 -0.0268 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9778 -1.8211 0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4388 0.1430 0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9742 0.3757 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4692 -2.0708 0.9824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7739 -1.7204 -1.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1081 1.1894 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4892 2.3264 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8233 -1.6264 0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6389 -3.2270 -1.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0901 2.6227 -0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4914 0.6622 -0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 3.1806 -0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2197 0.5180 0.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0594 0.3104 -1.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5039 0.0225 0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3620 -0.1894 -1.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0597 -0.3218 -0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5148 -0.6976 1.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4181 -1.6266 -0.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0738 -1.4229 0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8966 -2.9121 0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8839 -1.5271 1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2799 0.5096 -0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6658 0.4079 1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3763 -3.1552 0.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4102 -1.8798 2.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6421 -1.4353 -2.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0924 -1.3217 -1.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0460 -0.5901 0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6103 -2.2482 0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8893 -1.7268 -0.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1322 -3.5565 -0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3500 -3.5859 -2.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5828 -3.7234 -1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7838 3.2533 -0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4369 4.2516 -0.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7982 0.7835 1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5005 0.4421 -2.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8051 -0.4575 -2.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7413 -1.6973 1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3672 -0.0394 1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 21 1 0 0 0 0 2 24 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 12 2 0 0 0 0 10 14 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 18 2 0 0 0 0 16 41 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 20 22 2 0 0 0 0 20 44 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 M END > 70312761 > 0.8 > 1 2 4 11 9 3 8 6 10 7 5 > 23 1 -0.57 12 -0.03 13 0.62 16 -0.15 17 0.03 18 -0.14 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 0.08 24 0.56 3 -0.36 4 -0.47 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 6 0.14 8 0.3 9 -0.03 > 4.4 > 9 1 1 acceptor 1 14 hydrophobe 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 5 2 3 21 23 24 rings 6 17 19 20 21 22 23 rings 6 4 5 6 7 8 9 rings 6 4 9 12 13 16 18 rings > 24 > 0 > 2 > 0 > 0 > 0 > 1 > 3 > 0430E33900000001 > 67.3167 > 45.849 > 10319926 262 18267847425492434850 12236239 1 17676490536272943452 12403259 415 17846785083273673836 12422481 6 18198086732392933979 12553582 1 18268149936406947870 12633257 1 18190760785143606187 12788726 201 18261409878409465136 13004483 165 18337386157590239557 13052359 8 18189050911334070813 13140716 1 18053945331625560043 13583140 156 17987783139021407242 13726171 33 18122661389721138804 13862211 1 18337954597271708779 14178342 30 18200049334667934217 14420673 8 17905040353710310114 15042514 8 18335985276976903633 15885798 251 18337112375174015851 16728300 4 18042389266923524979 16752209 62 18408042909542696279 18222031 100 18269282420862547759 19141452 34 17917149523715382967 19784866 240 17168139044574001626 200 152 16153426130151097532 20028762 73 17916589890052072039 20554085 129 17768781218462720177 20905425 154 18268157448299655527 21033648 29 17774426222902153344 22182313 1 18129676196601420855 229495 10 14116694011788726145 23402539 116 18412541029361502983 23419403 2 15479250796008035279 23557571 272 18341901761656197728 23559900 14 18126294052032554454 23598291 2 17749404658532885548 23845131 108 17550123467683765169 2748010 2 18199767855211386879 3004659 81 17749107824536813426 335352 9 18335703858620504701 463206 1 18042966660667327131 465052 167 18190474942158878883 5104073 3 18412537700688373056 5265222 85 18343029904776114526 57527293 21 17916004937106909866 59554788 191 18408044018077211109 59755656 215 18337391526884850775 602551 16 18410855435033533008 7970288 3 18262236745598681531 8863177 126 17317905881874112747 9862522 239 18340197475968321799 > 471.32 10.22 3.18 1.33 4.07 1.46 -0.1 -4.92 3.92 -3.92 -0.7 1.22 -0.62 0.27 > 1027.007 > 253.3 > 2 5 10 $$$$