50746469 -OEChem-03182423313D 63 66 0 1 0 0 0 0 0999 V2000 1.2420 -0.2514 -2.0085 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8722 0.1102 -2.9266 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7814 -4.4740 0.5401 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4802 1.7597 -1.1070 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4599 1.3854 0.8693 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1510 0.8548 -0.7184 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1018 -2.1563 0.2908 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5400 1.9563 -2.1305 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6818 2.7563 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2734 0.6158 -1.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6837 2.5478 0.8411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2771 0.4622 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0745 1.9494 -3.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5841 0.8502 -1.9902 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0886 -0.7734 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0740 3.9389 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9187 3.5196 1.8242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1479 -0.0139 -0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4916 -2.0253 0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6188 0.1191 1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1682 4.8994 0.9182 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1658 4.6908 1.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4778 -0.6664 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0885 1.1802 2.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6598 -1.0133 -1.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2839 -3.1702 0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6017 -0.7471 1.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2702 -1.8113 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6733 -3.0632 0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6427 -1.8796 -0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1137 -1.7465 0.7431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7141 0.8275 2.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3492 -3.3303 0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1411 -3.0257 0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9933 -4.2756 0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0935 2.8883 -2.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6733 2.2571 -4.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4366 0.9706 -3.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9089 2.6566 -3.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8696 4.1860 -0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8120 1.5664 -0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6937 3.3637 2.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4233 5.8101 0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3561 5.4357 2.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9576 0.3017 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7764 1.3332 2.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0574 2.1487 1.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3482 -1.1886 -2.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9052 -4.1751 0.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9774 -0.6594 2.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5666 -1.2939 0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3519 -1.7282 0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2916 -3.9539 0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0404 -2.6600 -1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8775 -2.4224 1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7607 -0.0910 3.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3562 1.6323 3.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9673 0.6721 1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3873 -2.5107 -0.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3425 -2.3506 1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7428 -4.8289 1.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0551 -4.0231 0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8342 -4.9456 -0.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 14 2 0 0 0 0 3 33 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 14 1 0 0 0 0 6 18 1 0 0 0 0 6 41 1 0 0 0 0 7 19 1 0 0 0 0 7 33 1 0 0 0 0 7 51 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 36 1 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 10 12 1 0 0 0 0 11 17 2 0 0 0 0 12 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 15 19 1 0 0 0 0 15 23 2 0 0 0 0 16 21 1 0 0 0 0 16 40 1 0 0 0 0 17 22 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 25 2 0 0 0 0 19 26 2 0 0 0 0 20 24 1 0 0 0 0 20 27 2 0 0 0 0 21 22 2 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 28 1 0 0 0 0 23 45 1 0 0 0 0 24 32 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 30 1 0 0 0 0 25 48 1 0 0 0 0 26 29 1 0 0 0 0 26 49 1 0 0 0 0 27 31 1 0 0 0 0 27 50 1 0 0 0 0 28 29 2 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 31 2 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 M END > 50746469 > 1 > 1 103 19 15 75 145 7 71 53 141 46 124 66 122 127 97 118 93 131 20 69 134 52 38 26 90 101 50 64 51 68 144 114 88 121 125 98 37 126 99 43 91 41 123 30 55 109 58 40 23 95 79 44 74 87 67 31 62 84 77 70 63 133 136 110 35 138 13 60 130 115 39 72 42 113 108 106 22 129 29 33 140 59 18 76 32 94 24 142 34 116 16 86 143 36 96 100 89 49 25 135 92 21 120 132 82 117 107 56 48 102 14 54 139 61 5 3 11 27 12 57 83 128 137 45 81 104 4 80 2 9 28 10 85 6 78 47 105 73 65 112 119 8 17 111 > 46 1 -0.57 10 0.63 11 0.18 12 0.36 14 0.57 15 0.09 16 -0.15 17 -0.15 18 0.12 19 0.12 2 -0.57 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 33 0.57 34 0.06 4 -0.48 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 48 0.15 49 0.15 5 -0.63 50 0.15 51 0.37 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.55 7 -0.55 8 0.36 9 0.12 > 9 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 32 hydrophobe 1 35 hydrophobe 1 5 acceptor 1 6 donor 1 7 donor 6 15 19 23 26 28 29 rings 6 18 20 25 27 30 31 rings 6 4 5 9 10 11 12 rings 6 9 11 16 17 21 22 rings > 35 > 0 > 1 > 0 > 0 > 0 > 1 > 10 > 0306546500000001 > 118.8279 > 60.926 > 10675989 125 15883179040129961700 11370993 70 17834946856436797753 12104220 1 18270680858251747106 12156800 1 16177696509278290687 12677640 9 18340773646680439057 12788726 201 18269005193793077022 13103583 49 18129955472375410673 13402501 40 18187080620503595135 13583140 156 18271238426405639013 13615921 28 17989200465006659827 14068700 675 18202282519877048547 150020 26 17897749740739396467 15324884 4 17823956005019449589 19315092 285 18129095800844199039 20764821 26 17903906765020177754 35225 105 16685144786160557293 3737641 26 18123477085630669902 392239 28 18339918196189528050 463206 1 18336275582485691539 469060 322 15652728179736305945 484985 159 17831577570230077042 50150288 127 17053293732102378544 5080951 261 17176305985317737410 563151 40 17258812238317607582 > 682.75 8.15 6.5 2.37 2.01 1.95 1.59 -8.04 -2.14 -3.65 -2.92 1.35 2.21 0.51 > 1481.292 > 369.4 > 2 5 10 $$$$