51515584 -OEChem-04262418443D 60 63 0 1 0 0 0 0 0999 V2000 3.1866 -2.5030 1.7171 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8696 1.6344 0.4431 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5746 -0.2784 1.7556 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0644 1.5192 -0.3058 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6162 -1.0536 -0.1415 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0710 -0.7353 0.5555 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8598 -1.2704 1.5019 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8685 -0.4298 1.7045 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2943 2.9488 -0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2726 3.5677 -1.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9168 -0.5365 0.2065 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0998 3.5906 0.9528 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7380 3.1908 -0.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8629 0.9842 0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3414 3.0284 -2.8386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3640 -1.0083 1.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5415 -0.8778 0.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5189 -1.8813 -1.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8276 -1.4625 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2027 -0.3854 2.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1573 -3.2243 -1.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7877 -1.3279 -2.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5471 0.4670 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7619 -1.1452 3.8563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -2.3198 3.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7012 0.6433 0.8695 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0645 -4.0141 -2.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6950 -2.1175 -3.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3335 -3.4606 -3.6352 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0954 1.3848 -0.8277 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4735 1.7994 0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8750 2.5338 -1.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0422 2.7392 -0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2447 3.4510 -1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4406 4.6523 -1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8326 0.8927 -0.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -0.8881 -0.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0644 3.5515 1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7208 3.0960 1.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3848 4.6491 0.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9605 2.6628 -1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9328 4.2574 -1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4542 2.8250 -0.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2990 3.2633 -3.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5551 3.4871 -3.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1954 1.9452 -2.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9572 -2.4956 0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8908 -1.3968 -0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7166 0.5719 2.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0286 -3.6800 -0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0638 -0.2819 -2.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7501 -0.8447 4.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8209 -3.0790 4.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2108 -5.0614 -2.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9032 -1.6863 -4.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2625 -4.0757 -4.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1894 1.2252 -1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3807 1.9673 1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5657 3.2818 -1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6253 3.6429 -0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 25 1 0 0 0 0 2 14 2 0 0 0 0 3 17 2 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 4 36 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 6 23 1 0 0 0 0 7 8 2 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 20 2 0 0 0 0 17 19 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 24 1 0 0 0 0 20 49 1 0 0 0 0 21 27 1 0 0 0 0 21 50 1 0 0 0 0 22 28 2 0 0 0 0 22 51 1 0 0 0 0 23 26 1 0 0 0 0 23 30 2 0 0 0 0 24 25 2 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 31 2 0 0 0 0 27 29 2 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 32 1 0 0 0 0 30 57 1 0 0 0 0 31 33 1 0 0 0 0 31 58 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 M END > 51515584 > 1.4 > 1 46 28 61 116 93 70 44 45 106 69 72 65 112 76 60 20 47 98 23 15 82 49 110 55 32 108 33 121 74 73 83 48 17 100 27 58 51 123 11 50 115 127 101 109 85 81 21 80 97 10 92 14 19 34 56 95 99 104 42 62 57 67 103 94 90 29 9 119 78 124 25 43 114 122 75 126 87 88 52 26 16 118 12 41 71 64 86 84 30 39 40 54 4 91 66 22 111 107 105 113 5 63 38 18 35 89 3 96 68 77 36 31 125 59 6 102 53 2 8 79 117 120 37 7 13 24 > 42 1 -0.08 11 0.54 14 0.57 16 -0.14 17 0.57 18 0.12 19 0.32 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.11 26 0.23 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 36 0.37 4 -0.73 49 0.15 5 -0.48 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.31 60 0.15 7 -0.42 8 -0.23 9 0.3 > 10 > 9 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 3 9 12 13 hydrophobe 5 1 16 20 24 25 rings 5 6 7 8 23 26 rings 6 18 21 22 27 28 29 rings 6 23 26 30 31 32 33 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 031210C000000001 > 100.216 > 45.782 > 10721379 63 17341572619820066477 10985338 15 17272855561377371507 11421498 54 17545869886270466350 11582403 64 18194417803508363562 11763715 3 16761365037249280090 12160290 23 17199931564967407127 12422481 6 17480828984276851066 12633257 1 18043519530769509673 12788726 201 17624668530057785055 133893 2 17557736605893913139 13583140 156 17604413159383613031 17974551 9 17603862261224352715 17980427 23 18195781047307590337 17980427 26 17969214707000527946 19319366 153 17971753530160930240 21033648 29 17841398515394951483 21033650 10 17689173613659517676 21716022 299 16698685967582838213 21857420 4 17691976959555009901 21860390 5 18265608784530187845 22440779 20 16083881895140526222 23559900 14 18128265493287102031 25222932 49 17682972346704427051 25223398 141 17702927245375428055 44802255 64 17767434592187250884 57527573 199 16819081219519706557 6523845 18 17060063704631368991 > 646.33 9.09 5.29 3.95 13.14 1.67 0.75 7.78 -5.29 -4.55 4.38 -3.89 -3.92 -2.19 > 1376.153 > 361.6 > 2 5 10 $$$$