68357513 -OEChem-04262423473D 90 93 0 1 0 0 0 0 0999 V2000 -1.2828 0.2959 0.2086 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3581 1.5438 0.2197 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4807 1.4518 2.5030 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5486 3.6035 -0.6789 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8665 1.5558 0.2851 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9321 -4.3870 0.7087 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8535 -2.5913 -1.1530 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5340 1.1934 0.1828 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7042 1.7031 -1.7260 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7623 -2.0425 0.7384 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2948 -3.0127 -1.2439 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0749 0.6319 -1.7937 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1483 -0.0898 -1.1716 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3762 0.3429 -1.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1596 2.4930 -0.0351 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4648 0.2980 -1.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2739 0.2280 -3.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2017 0.8129 1.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7742 -0.6606 1.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4461 -0.4382 1.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4995 2.5754 0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2197 3.6028 0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5081 -1.8188 1.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9394 -1.3796 2.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 2.5619 -2.7985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4125 2.2411 -0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0059 -2.7651 2.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2154 -2.5465 2.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2601 4.2070 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6173 1.5734 0.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5222 3.8897 1.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2878 5.7135 0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6791 3.6406 0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4767 0.4673 0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3828 -3.2701 0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7415 -3.1815 -0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2352 -0.8526 0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5170 0.7593 -0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0341 -1.8804 0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3160 -0.2685 -1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0746 -1.5883 -0.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2216 -4.2130 -0.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5367 -2.0657 0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4933 -4.0813 -1.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7943 -2.0302 -0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8996 -2.2220 -2.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 1.7120 -1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0184 -1.1754 -1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2577 0.5060 -1.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4198 -0.7129 -0.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3365 2.6130 -1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2983 -0.2205 -1.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5005 -0.0026 -2.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5338 -0.8343 -3.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0968 0.7996 -3.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6017 0.3894 -3.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9635 3.5444 0.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4070 2.5094 1.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0787 3.6347 1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2308 3.4950 -0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6181 4.5788 0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8814 -1.2175 3.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3342 3.1468 -2.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9610 3.2761 -3.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9239 1.9958 -3.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5524 -3.6627 2.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5950 -3.2780 3.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1879 -1.2112 0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4841 1.4391 1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0970 2.5470 0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8521 4.5626 2.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4401 4.0183 1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6860 2.8792 2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8192 6.2486 0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2698 6.1144 0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7731 5.9405 -0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3283 4.2660 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7605 2.6314 0.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1089 3.6133 -0.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4262 -1.0913 1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7144 1.7832 -0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8409 -2.9067 0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1060 0.0286 -1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6321 -5.0979 -1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2307 -1.2423 0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9136 -4.8572 -2.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4561 -1.1851 -0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5031 -1.7764 -2.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6398 -1.5786 -1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4173 -3.1425 -2.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 21 1 0 0 0 0 2 30 1 0 0 0 0 3 18 2 0 0 0 0 4 26 1 0 0 0 0 4 29 1 0 0 0 0 5 26 2 0 0 0 0 6 35 2 0 0 0 0 7 41 1 0 0 0 0 7 46 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 9 16 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 23 1 0 0 0 0 10 35 1 0 0 0 0 10 68 1 0 0 0 0 11 44 2 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 47 1 0 0 0 0 13 16 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 27 2 0 0 0 0 24 28 2 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 27 28 1 0 0 0 0 27 66 1 0 0 0 0 28 67 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 34 37 2 0 0 0 0 34 38 1 0 0 0 0 35 36 1 0 0 0 0 36 42 2 0 0 0 0 36 43 1 0 0 0 0 37 39 1 0 0 0 0 37 80 1 0 0 0 0 38 40 2 0 0 0 0 38 81 1 0 0 0 0 39 41 2 0 0 0 0 39 82 1 0 0 0 0 40 41 1 0 0 0 0 40 83 1 0 0 0 0 42 44 1 0 0 0 0 42 84 1 0 0 0 0 43 45 2 0 0 0 0 43 85 1 0 0 0 0 44 86 1 0 0 0 0 45 87 1 0 0 0 0 46 88 1 0 0 0 0 46 89 1 0 0 0 0 46 90 1 0 0 0 0 M END > 68357513 > 1.4 > 1 50 9 19 16 38 13 47 20 43 28 21 41 51 6 52 48 32 57 46 49 54 31 55 23 10 39 29 59 26 33 30 7 2 17 56 22 24 53 25 12 44 15 42 58 34 4 37 36 27 45 18 35 8 3 14 11 5 40 > 52 1 -0.36 10 -0.55 11 -0.62 13 0.28 14 0.3 15 0.3 16 0.3 18 0.54 19 0.08 2 -0.56 20 0.09 21 0.28 23 0.12 24 -0.15 25 0.3 26 0.78 27 -0.15 28 -0.15 29 0.28 3 -0.57 30 0.42 34 -0.14 35 0.54 36 0.09 37 -0.15 38 -0.15 39 -0.15 4 -0.43 40 -0.15 41 0.08 42 -0.15 43 -0.15 44 0.16 45 0.16 46 0.28 5 -0.57 6 -0.57 62 0.15 66 0.15 67 0.15 68 0.37 7 -0.36 8 -0.66 80 0.15 81 0.15 82 0.15 83 0.15 84 0.15 85 0.15 86 0.15 87 0.15 9 -0.66 > 15 > 12 1 1 acceptor 1 10 donor 1 11 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 4 29 31 32 33 hydrophobe 6 11 36 42 43 44 45 rings 6 19 20 23 24 27 28 rings 6 34 37 38 39 40 41 rings > 46 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 04130D8900000001 > 170.3389 > 60.904 > 10190206 1 17967527986985321322 11828042 74 18269570360144594556 12608794 3 14620511280685884073 12857493 111 18339078310391338225 12977781 61 17845110479445684150 13782708 43 18270683202744682366 14068700 675 18189606327840755093 15274700 242 13326586128574366413 15927050 60 18263640662921758713 16090146 7 17168145688519117931 19311894 1 18410288095044280480 21792965 25 17916035572765975377 21814621 53 17845923079396120248 22889206 1 17474667252812575005 437795 70 17895190060748273994 563151 40 18115027407199713264 > 885.65 21.84 6.69 2.46 49.39 2.98 -0.25 -16.25 -10.37 -15.15 0.55 0.17 -0.57 0.18 > 1877.208 > 490.8 > 2 5 10 $$$$