92132 -OEChem-03232317343D 74 77 0 1 0 0 0 0 0999 V2000 5.5568 3.3314 -0.0367 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6365 -1.2905 -0.3430 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1098 -0.8022 0.9175 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6244 -1.0238 0.8376 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1789 -0.2389 -0.3952 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7400 -0.3790 -0.5248 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0885 -0.9762 0.0929 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1298 -0.4685 -1.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3983 -0.5753 -1.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6735 -1.4323 2.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4151 0.0666 0.8168 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3237 -0.5946 2.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1321 -1.4280 1.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8442 -0.6864 2.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3303 0.4857 -1.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4584 -2.8008 -0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2004 -1.5890 -0.7464 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1453 -1.8428 -0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3352 1.5860 1.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1910 1.9851 -1.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6083 -1.2019 -0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8002 2.3677 -0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0493 -1.1613 -2.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9071 0.3016 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2913 0.6230 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6182 2.1292 0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5328 2.7533 -0.9921 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6671 2.8619 1.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0417 0.2865 1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 -2.0937 0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9612 0.8206 -0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1927 0.1173 0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3949 0.5889 -1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5576 -0.7872 -2.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6525 -1.5811 -2.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6942 0.1126 -2.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5675 -0.8630 2.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3403 -2.4570 2.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4849 -0.1815 0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9928 -1.2312 2.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0303 0.4282 2.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5608 -2.4299 1.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7420 -0.7392 2.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2923 -0.3005 2.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1350 -1.7423 1.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8878 0.2107 -2.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4024 0.2593 -1.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9536 -3.0915 -1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5910 -3.0857 -0.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8694 -3.4327 0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1501 -2.6843 -0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7976 -2.1498 -1.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2364 -1.9531 -0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7535 -2.5626 -0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9711 1.8549 1.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3200 1.9217 1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1458 2.3074 -1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7177 2.5181 -2.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3592 -1.6800 -0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7608 -1.6341 0.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8016 -0.1004 -2.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9876 -1.3244 -2.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3129 -1.7714 -2.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1553 0.7884 0.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8129 0.7169 -1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3678 0.2260 1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0516 0.1016 -0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6428 2.2482 0.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5047 2.8112 -1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9262 3.7758 -0.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1293 2.1831 -1.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6393 2.8894 0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9914 3.9007 1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6613 2.3942 2.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 2 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 31 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 20 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 21 1 0 0 0 0 17 23 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 22 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 22 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 24 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 25 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 26 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 M END > 92132 > 0.8 > 1 6 7 8 9 5 11 3 4 2 10 > 4 1 -0.57 19 0.06 20 0.06 22 0.45 > 7 > 8 1 1 acceptor 1 23 hydrophobe 3 26 27 28 hydrophobe 5 17 21 24 25 26 hydrophobe 5 2 3 7 10 13 rings 6 2 3 4 5 8 9 rings 6 4 5 6 11 12 14 rings 6 6 11 15 19 20 22 rings > 28 > 8 > 0 > 0 > 0 > 0 > 1 > 3 > 000167E400000001 > 88.9182 > 40.733 > 10 15 15068620530193639879 10554248 39 17346042164915387583 10556698 54 16557041357283579265 10674148 151 18114476608790122750 10693767 8 13254800113887328477 11763715 3 9439125432709039147 12422481 6 15791732971495807115 12596602 18 18113337531343347569 12633257 1 16081373002736810735 13140716 1 15865478483222585270 13690498 29 16772383140318135775 14211702 104 9655574123954103237 14251764 30 8646773283300120897 14347329 18 17988926626798429761 14790565 3 18411702088862138121 14848178 5 10159693591060459481 15082195 135 17489873743221121120 15163728 17 18343589529649037163 15183329 4 14764341622884340113 15188451 53 10665224878394482569 15238133 3 18410567401420338992 15475509 35 11097850813344338148 15840311 113 18187364290767302253 17913733 40 17022895719266464755 18222031 100 12175626187039327170 20567600 247 10519719894509901836 20691028 202 17986115111548509129 20775438 99 12966827058090509148 21033648 29 18338238270759491458 21424621 283 18334297578399613467 22122407 14 18263932201097222737 22393880 68 15841267167984799006 23559900 14 17918276454926190022 23569914 152 14113895682167603569 23569914 2 17838288079016944369 25222932 49 10881696740292192360 2748736 6 18341888546865416957 2838139 119 18341327894012396269 29717793 49 12679465278992109851 3472631 163 18411980256713901061 3680242 22 17167853188725348132 392239 28 16443339927181797841 465052 167 12035447237922025250 5104073 3 17095519647048523970 57724786 102 18260829323680555316 59682541 52 15841554016408747461 633830 44 18408880741587778855 > 570.36 15.53 3.05 2.03 17.35 2.29 -0.24 15.31 0.13 0.93 0.15 -0.81 -0.41 -1.07 > 1179.325 > 325.9 > 2 5 10 $$$$