60188455 -OEChem-04252410213D 83 87 0 1 0 0 0 0 0999 V2000 -0.0990 0.8841 0.3749 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6464 1.1112 1.7369 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1366 3.6497 -0.5413 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5425 1.1447 1.4707 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7629 2.1962 -0.1041 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7515 0.8331 -0.6827 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7385 -0.5192 -1.2882 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5285 2.6522 -1.2317 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4029 1.4742 -0.8317 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0075 2.2019 -1.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8435 1.9345 -0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9810 3.4982 0.5215 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0836 3.2935 -2.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1236 -0.2311 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2070 1.0499 0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5253 -1.4066 0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3082 -0.4708 0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7599 -2.4144 -0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7909 -1.5126 1.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5194 -1.8266 -1.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4587 -1.0660 1.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4739 3.7561 0.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2364 3.5688 1.8486 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5563 0.4844 0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7294 0.0823 -1.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4520 -0.7596 0.3249 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6143 0.3825 -2.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3982 -3.7717 -0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4460 -2.0731 2.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9390 -2.5271 -2.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1760 -1.1685 2.9613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8089 -4.4853 -1.9024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7938 -2.1752 3.9274 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5679 -3.8702 -2.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4857 -1.7199 4.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8527 -0.4263 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5376 -1.4783 1.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5802 -1.3659 -0.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4113 0.8192 0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8664 -1.0597 -1.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6974 1.1256 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4251 0.1860 -1.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4582 3.4238 -0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3252 0.7383 -1.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5585 2.8753 -2.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0087 1.2211 -1.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9186 2.4286 0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1852 2.6527 -1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5899 4.2689 -0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8020 4.0553 -2.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8789 3.8029 -2.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0056 2.5455 -3.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3656 -0.5406 0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1284 -1.0618 -0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9551 3.0676 1.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6295 4.7724 1.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7229 3.0202 2.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1810 4.6122 2.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2097 3.1993 1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3935 0.7258 -2.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7340 -0.2700 -2.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0691 -0.7820 -1.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9861 -1.4659 -0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4842 -0.1791 -2.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9746 1.1730 -1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0658 0.7928 -2.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8062 -4.2656 -0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4718 -2.4261 2.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5272 -2.0561 -3.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1983 -0.8196 3.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5317 -5.5309 -2.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3082 -2.6058 4.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8763 -4.4422 -3.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0219 -1.7945 5.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0772 3.8395 -0.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0348 -0.8611 2.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5359 -1.7169 2.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0982 -2.4159 1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1560 -2.3400 -1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8869 1.5724 0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4331 -1.7913 -1.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1342 2.0941 -0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4268 0.4242 -1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 15 2 0 0 0 0 3 22 1 0 0 0 0 3 75 1 0 0 0 0 4 24 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 43 1 0 0 0 0 9 11 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 21 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 20 1 0 0 0 0 18 28 2 0 0 0 0 19 21 1 0 0 0 0 19 29 2 0 0 0 0 20 30 2 0 0 0 0 21 31 2 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 26 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 36 1 0 0 0 0 26 37 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 32 1 0 0 0 0 28 67 1 0 0 0 0 29 33 1 0 0 0 0 29 68 1 0 0 0 0 30 34 1 0 0 0 0 30 69 1 0 0 0 0 31 35 1 0 0 0 0 31 70 1 0 0 0 0 32 34 2 0 0 0 0 32 71 1 0 0 0 0 33 35 2 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 35 74 1 0 0 0 0 36 38 2 0 0 0 0 36 39 1 0 0 0 0 37 76 1 0 0 0 0 37 77 1 0 0 0 0 37 78 1 0 0 0 0 38 40 1 0 0 0 0 38 79 1 0 0 0 0 39 41 2 0 0 0 0 39 80 1 0 0 0 0 40 42 2 0 0 0 0 40 81 1 0 0 0 0 41 42 1 0 0 0 0 41 82 1 0 0 0 0 42 83 1 0 0 0 0 M END > 60188455 > 1 > 1 2 25 47 45 24 33 22 38 28 49 53 9 8 13 32 4 12 19 6 10 35 26 34 3 51 48 5 16 43 37 44 36 50 30 52 18 11 31 23 27 29 39 7 17 21 42 40 41 14 20 46 15 > 51 1 -0.56 10 0.3 11 0.3 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 19 0.05 2 -0.57 20 -0.15 21 -0.14 22 0.28 24 0.57 25 0.3 26 0.2 27 0.26 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.14 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 5 -0.66 6 -0.66 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.4 79 0.15 80 0.15 81 0.15 82 0.15 83 0.15 9 0.28 > 8.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 37 hydrophobe 1 4 acceptor 1 7 cation 5 7 14 16 18 20 rings 6 18 20 28 30 32 34 rings 6 19 21 29 31 33 35 rings 6 36 38 39 40 41 42 rings > 42 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 0396672700000001 > 135.304 > 55.912 > 10165383 225 17560528301135924883 11007060 377 18113898234744834852 11135926 11 17095242498201418266 11227688 84 17614300169956875846 11285246 1 17752750600986093147 11445158 3 15648207138389099965 12788726 201 17968366863123532088 13911987 19 16805594863501938155 14040221 310 18336272336239150710 14114206 34 17531515555768365508 14340393 91 18271516597903522620 14395042 70 16979852931358199961 14659021 117 18339919441255426122 14844126 61 18341619234829471401 14856354 85 17989490701981080892 14950920 106 16414920876162079282 15274700 242 16878217551109555008 15297060 5 17988355950605232449 15361156 5 18261684735659549500 15484559 13 14939379157756589348 18603816 31 18268708321374791526 19315092 285 17200513223644940418 20775438 99 16539014189330196327 23516275 137 17979658744187738354 3552219 110 16155712113635853427 4017518 198 18199186179184614351 5080951 261 18335127662418367052 57527306 92 18335145272264328433 57527585 103 17605012444913755355 70251023 43 17546432841056873431 > 825.92 15.43 5.01 3.42 43.68 0.9 2.42 -0.58 -6.95 -9.5 -1.77 -3.49 -2.96 -2.28 > 1781.533 > 453.1 > 2 5 10 $$$$