108220 -OEChem-03282420043D 40 42 0 1 0 0 0 0 0999 V2000 6.0997 -0.0110 -0.2192 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.8935 -1.8824 -0.4232 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0251 -2.1598 1.6782 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8670 -0.2198 -0.4571 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.4771 0.0686 0.9374 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4938 1.0180 -1.1624 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9316 -0.0404 1.0283 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2137 0.9125 0.0323 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9579 0.9727 -1.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9523 1.5094 1.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9513 2.1427 -0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2911 0.6937 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2829 -0.5497 -0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5343 -1.4795 0.8288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1092 1.2197 0.9671 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8447 -0.0326 -1.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4884 1.0187 0.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2238 -0.2339 -1.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0458 0.2917 -0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5725 -3.2385 -0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9339 -0.6292 1.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9532 1.0971 -2.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6234 0.2268 2.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3202 1.9263 0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 1.8639 -1.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7216 0.1197 -1.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3162 2.0612 1.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9712 1.5203 1.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9681 2.4660 -0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3054 3.0252 -0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5089 -1.4697 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5195 -0.7475 -1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9595 0.2332 -0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6868 1.7857 1.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2442 -0.4740 -1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1104 1.4361 1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6375 -0.8070 -1.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9058 -3.4297 -1.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 -3.9232 -0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5092 -3.3944 -0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 14 1 0 0 0 0 2 20 1 0 0 0 0 3 14 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 21 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 16 18 2 0 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 M END > 108220 > 0.6 > 1 4 3 2 > 21 1 -0.08 12 -0.14 13 0.27 14 0.66 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.43 20 0.28 3 -0.57 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.81 5 0.27 6 0.27 7 0.06 8 0.14 > 4.2 > 5 1 1 hydrophobe 1 3 acceptor 1 4 cation 6 12 15 16 17 18 19 rings 8 4 5 6 7 8 9 10 11 rings > 20 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 0001A6BC00000001 > 59.2168 > 25.371 > 10863032 1 17703515380937399381 11315181 36 18411704318414303908 12236239 1 16298385769000716228 12403259 415 18341324552549095104 12500047 106 18412262844255744990 13004483 165 17697868525467516246 13538477 17 17023187196741907608 13581323 91 18186518830264644464 15042514 8 18192998334013372171 15209289 33 18342744004817010825 15309172 13 18040438771791585409 15375358 24 18059860554454803412 15775835 57 18334573508114673929 16945 1 18340777051840353031 18186145 218 18201158762974243848 19930381 70 17912653410485301374 200 152 15554448492202160372 20645476 183 17022903479655215986 21524375 3 18334576832440745955 23402539 116 18411416181479366596 23419403 2 17255177346917015947 23559900 14 18199461242049847720 25 1 18198911318183439800 3380486 145 17696758035702436427 465052 167 16952562266803287465 59755656 215 18412545379857516367 69090 78 18271804665628333879 7364860 26 17980196383798059055 81228 2 17974849776411005067 90525 40 17458061556114288436 9709674 26 18059009626522094692 > 406.81 8.9 2.22 1.36 11.78 1.79 -0.11 -1.92 0.99 -1.53 -0.08 -0.26 0.06 0.26 > 848.186 > 237.9 > 2 5 10 $$$$