68695833 -OEChem-04192404523D 69 72 0 1 0 0 0 0 0999 V2000 5.8425 1.4230 -0.6597 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2261 -4.5111 0.2032 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2114 1.1007 1.3916 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4424 1.1391 -0.9169 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5987 -1.1097 1.0198 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5688 -0.2281 -2.5229 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1009 -2.6112 -0.1186 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2288 -3.0643 1.2837 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1436 1.6138 1.4808 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6287 2.1532 0.1280 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2048 2.6999 2.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0842 3.4396 -0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5009 3.9907 2.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0067 4.5056 0.7963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5255 -0.1438 0.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5020 0.7120 -1.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7547 -0.3336 0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7938 1.3189 -1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -1.6235 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7067 0.6914 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9472 -2.3007 0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2243 -1.8519 -0.8772 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9173 0.4353 -0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5092 0.7266 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2802 2.4742 -1.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1761 -0.8379 -1.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0237 -3.3698 0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7111 1.2898 0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4822 3.0374 -1.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2838 -4.0258 1.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1975 2.4452 -0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5949 -3.6182 0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4723 -3.5004 -0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0610 1.0857 -1.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8074 -3.1522 -1.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8141 0.8079 1.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6426 2.4880 0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2351 2.3347 3.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2564 2.9297 2.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3536 3.8276 -1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1393 3.2325 -0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5832 3.8256 2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 4.7574 2.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5723 5.3867 0.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0489 4.8317 0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9531 1.6276 1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5283 1.6982 0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4518 -0.5093 -2.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7284 -0.6737 -2.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4502 -2.8404 -1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1384 -0.1736 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7307 2.9431 -2.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0948 -1.1138 -1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2679 0.8283 1.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8608 3.9371 -1.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3628 -2.1240 1.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9745 -5.0168 1.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4270 -4.0852 2.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3632 -4.3590 1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9290 -2.6571 1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1332 2.8837 0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1091 -4.4465 -1.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7431 -2.7267 -0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6795 1.9890 -1.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8856 0.7958 -2.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6220 0.3250 -0.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1847 -2.1959 -0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6972 -3.0697 -2.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5556 -3.9235 -1.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 34 1 0 0 0 0 2 27 2 0 0 0 0 3 9 1 0 0 0 0 3 15 1 0 0 0 0 3 46 1 0 0 0 0 4 10 1 0 0 0 0 4 16 2 0 0 0 0 5 15 2 0 0 0 0 5 21 1 0 0 0 0 6 16 1 0 0 0 0 6 48 1 0 0 0 0 6 49 1 0 0 0 0 7 19 1 0 0 0 0 7 21 2 0 0 0 0 8 27 1 0 0 0 0 8 30 1 0 0 0 0 8 56 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 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 14 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 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 47 1 0 0 0 0 21 27 1 0 0 0 0 22 26 2 0 0 0 0 22 50 1 0 0 0 0 23 26 1 0 0 0 0 24 28 1 0 0 0 0 24 51 1 0 0 0 0 25 29 2 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 28 31 2 0 0 0 0 28 54 1 0 0 0 0 29 31 1 0 0 0 0 29 55 1 0 0 0 0 30 32 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 33 35 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 M END > 68695833 > 1.2 > 7 46 26 42 39 38 53 31 48 44 22 3 18 50 17 15 23 49 33 52 45 35 54 55 1 56 19 11 47 40 34 24 27 30 41 57 29 51 2 28 58 9 14 37 21 4 43 10 25 16 36 32 13 8 20 5 6 12 > 39 1 -0.36 10 0.25 15 0.41 16 0.41 18 0.09 19 0.31 2 -0.57 20 -0.15 21 0.71 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 0.54 28 -0.15 29 -0.15 3 -0.87 30 0.3 31 -0.15 34 0.28 4 -0.7 46 0.4 47 0.15 48 0.4 49 0.4 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.37 6 -0.85 61 0.15 7 -0.62 8 -0.73 9 0.37 > 11.2 > 13 1 1 acceptor 1 2 acceptor 1 3 donor 1 35 hydrophobe 1 6 donor 1 8 donor 3 3 5 15 cation 3 4 6 16 cation 3 5 7 21 cation 6 17 19 20 22 23 26 rings 6 18 24 25 28 29 31 rings 6 5 7 15 17 19 21 rings 6 9 10 11 12 13 14 rings > 35 > 2 > 0 > 0 > 0 > 0 > 1 > 12 > 0418371900000007 > 114.8418 > 66.15 > 10675989 125 17613711523388806253 11421498 54 18196649592890601561 11513181 2 17693372652612749487 12156800 1 17409143214316009551 12788726 201 17556287372216947193 13911987 19 18336273357624118328 14114211 80 18126853694977279883 14790565 3 18121220870516478453 15775530 1 17909531089488031960 19319366 153 18194389005415365327 20764821 26 18119502398456769515 23559900 14 17251446601258802725 3380486 145 18192176925421959953 354706 132 18259985972824810820 4058900 60 18049727313306500669 469060 322 16443345424571781766 50150288 127 16913424913625514497 5171179 24 18055911241098562953 > 678.66 10.94 6.55 1.87 10.34 2.78 -0.24 -0.93 6.28 -6.3 -2.32 -0.64 -0.9 1.03 > 1447.969 > 372.3 > 2 5 10 $$$$