5255814 -OEChem-10171914233D 72 76 0 1 0 0 0 0 0999 V2000 1.0808 1.1378 1.0335 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5739 0.8215 0.6037 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0748 -0.7629 2.0843 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4960 -2.6059 -0.0657 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7712 -1.8463 0.6752 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2280 -3.4434 1.1225 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3028 -1.7555 -1.5281 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9245 2.4790 0.6774 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4435 0.6386 -0.7286 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6036 -0.3302 -0.3049 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5350 0.9514 -0.3993 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9918 -0.4715 1.1793 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3282 0.8555 1.7035 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7464 2.2034 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 1.1423 -1.7947 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2270 2.0869 1.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9583 -1.6249 1.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5152 -1.5314 -0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4884 -0.3506 -1.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0386 0.8290 3.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7095 -0.2006 -2.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5606 1.9896 -1.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4217 1.8755 -2.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4182 -1.3993 -1.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5405 -1.2025 1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2008 0.0848 0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4978 -2.2567 0.9674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1463 0.4704 0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0853 -0.4765 0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4684 -0.1887 0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0461 1.0193 0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2368 -1.1166 -0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5697 -0.8393 -0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3790 1.2965 0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1408 0.3673 -0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2907 -1.6539 -2.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8220 3.5783 -0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4230 0.2299 0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9086 2.4030 -0.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3950 3.0870 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0779 2.0743 2.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6623 3.0025 1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0151 -2.0283 2.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2127 -2.4657 0.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8675 0.5470 -1.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8827 -0.4575 -2.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8370 -1.2228 -1.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9566 0.7423 3.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5233 1.7474 3.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3768 0.0059 3.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3518 -0.1801 -3.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3119 1.4875 -1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0359 2.1810 -2.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3477 2.9643 -1.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2315 2.9152 -2.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9466 1.9110 -3.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4547 1.4114 -3.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1116 0.0387 0.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3987 -1.6583 1.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8212 -2.3087 -2.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3438 1.5265 0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4868 1.7560 1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8088 -2.0606 -0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6898 -0.6865 -3.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9262 -2.4460 -3.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2749 -1.7882 -3.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7718 3.8253 -0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3094 4.4438 0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3270 3.3504 -1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4010 -0.8563 0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4082 0.5152 -0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2594 0.7294 1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 26 1 0 0 0 0 2 11 1 0 0 0 0 2 58 1 0 0 0 0 3 12 1 0 0 0 0 3 59 1 0 0 0 0 4 18 2 0 0 0 0 5 27 1 0 0 0 0 5 29 1 0 0 0 0 6 27 2 0 0 0 0 7 33 1 0 0 0 0 7 36 1 0 0 0 0 8 34 1 0 0 0 0 8 37 1 0 0 0 0 9 35 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 25 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 24 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 24 2 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 60 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 34 1 0 0 0 0 31 62 1 0 0 0 0 32 33 2 0 0 0 0 32 63 1 0 0 0 0 33 35 1 0 0 0 0 34 35 2 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 38 70 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 M END > 5255814 > 0.8 > 5 40 85 81 33 73 89 14 9 100 22 112 95 121 54 61 139 17 99 97 20 92 84 124 144 11 109 41 94 122 16 142 21 131 111 38 36 53 96 62 19 123 60 12 117 13 25 148 31 3 88 110 134 15 113 32 125 102 63 8 86 141 29 18 119 72 107 7 87 82 132 149 146 80 64 6 23 58 98 133 108 120 143 114 126 145 27 130 57 140 101 147 115 50 106 59 136 129 116 68 30 24 74 47 93 66 77 28 34 71 83 35 26 65 76 67 45 104 48 75 51 69 91 138 10 105 118 44 42 43 103 135 46 90 55 1 137 37 49 4 52 39 78 70 2 56 128 79 127 > 39 1 -0.36 10 0.06 11 0.28 12 0.28 13 0.28 15 0.14 17 0.14 18 0.49 2 -0.68 21 -0.29 24 -0.14 25 -0.12 26 0.08 27 0.71 28 -0.15 29 0.05 3 -0.68 30 0.03 31 -0.15 32 -0.15 33 0.08 34 0.08 35 0.08 36 0.28 37 0.28 38 0.28 4 -0.57 5 -0.23 51 0.15 58 0.4 59 0.4 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.36 8 -0.36 9 -0.36 > 5 > 16 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 15 22 23 hydrophobe 6 1 12 13 17 25 26 rings 6 10 11 12 13 14 16 rings 6 10 11 15 18 21 24 rings 6 30 31 32 33 34 35 rings 6 5 25 26 27 28 29 rings > 38 > 0 > 4 > 0 > 0 > 0 > 1 > 1 > 0050328600000005 > 180.4824 > 81.335 > 10 15 12757157895765385165 10533779 1 16952256658274420980 10554248 39 17895181186787158082 10670039 82 18334297522491815661 10675989 125 18187369805578896928 11115154 58 17346612862594646632 11505856 67 15072885652295201778 117089 54 14906526025529203668 1200032 147 17386016082927724696 12166972 35 14117802414093737992 13617811 41 18260267460222725181 13690498 29 18059852901060530679 13782708 43 14836115568639410325 13944108 23 17831583080805532241 14068700 686 16408131541894144427 14537116 161 18201999902734552761 14840074 17 17385725803146764349 14904525 67 17458337495348453181 14931854 50 18200051602842767718 15001296 14 17749677384355570789 15082195 135 18042399295555531471 15183329 4 17632304458213602089 15324884 4 17626391482569828418 15326921 28 8861573897190751991 15352257 5 16200148846408497919 15361156 5 18272654584797518767 15575132 122 17676766488154177957 17349148 13 13542474180120414544 19315092 285 13757246064873945958 19319366 153 16733254716529578504 19377110 9 12757440496018324449 1979834 28 11746933170479650504 19958102 18 17703493468552468903 20105231 36 18201445792436003119 20715895 44 18187656825469143396 20775438 99 17415536960463456958 21033648 144 17240202157929657135 21792934 111 9223242827902993259 22061861 79 16343984715259406573 22122407 14 15936677204128911213 22393880 68 18201990007329882379 2303208 19 16773793732074046991 23522609 53 18266197058017786601 23559900 14 18202284748759164808 25269216 80 18201157784534259879 3004659 81 16989127560423314286 3178227 256 13695857144161930112 34797466 226 17418088854079083321 3504750 166 10087652459779642963 394071 54 16877949355543807357 397830 11 15140974971355465665 4058900 60 18041003895357291763 4258327 124 16950568839527572671 46194498 28 17274255183465471792 4756326 101 17915182541613873276 504579 68 18341036468466392757 5109719 28 14418433091105246135 513532 50 17917985105834684874 57527295 17 17774457022492518834 6036956 94 15584602877756866988 86090 222 14404920084805331724 9831232 110 16988565706156312655 > 729.2 20.31 2.84 2.45 29.01 0.29 0.53 5.64 12.29 0.94 0.01 -2.75 -0.01 -1.82 > 1597.108 > 390.4 > 2 5 10 $$$$