5315659 -OEChem-12282220003D 55 55 0 0 0 0 0 0 0999 V2000 -1.0685 -1.0345 -2.2656 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4525 -2.7105 2.1844 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9083 0.1290 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4289 -1.2606 -0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4126 0.3351 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9583 -1.4761 -0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 1.7340 0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7797 -1.8748 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2672 -2.0919 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1153 -1.1540 -1.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4256 -1.9984 0.9111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2603 -1.3543 -1.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 -2.1988 1.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9358 -0.1486 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6331 1.0338 0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9755 -0.8866 0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0035 2.3883 0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3295 1.9586 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4164 -0.5065 -1.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6118 2.5381 0.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4700 2.7633 0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1069 2.9029 0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4916 2.9125 -1.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3592 0.9014 -0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6585 0.2687 1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7315 -1.4214 -1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9601 -2.0323 0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.1904 -1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -0.4208 0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6212 1.8732 1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2760 2.4915 -0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4835 -2.9511 0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6625 -2.4271 -0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5317 -0.7441 -2.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0775 -2.2491 1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6344 0.9074 1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6900 1.0348 0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6820 -0.6002 1.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6180 3.1757 0.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0646 2.5591 -0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5785 1.8599 -0.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6167 2.9637 0.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9289 1.2356 0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3629 -1.0532 -1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7176 -1.0927 -1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5975 0.4070 -1.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5404 2.4537 1.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5247 -0.6799 -2.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3797 -2.4518 2.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5617 2.1181 0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1483 2.8207 1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3255 3.8780 0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2990 2.3610 -1.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5655 2.5146 -1.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5622 3.9698 -1.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 48 1 0 0 0 0 2 13 1 0 0 0 0 2 49 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 6 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 7 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 18 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 16 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 11 13 2 0 0 0 0 11 35 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 2 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 M END > 5315659 > 1 > 1 59 116 63 61 77 43 93 107 68 136 57 52 9 26 53 71 108 125 23 138 128 104 119 144 143 41 132 145 109 2 38 24 66 33 14 40 25 135 100 90 36 39 37 42 137 7 141 49 78 17 80 58 112 60 101 117 30 94 89 140 47 31 103 13 102 114 73 54 10 65 67 113 62 79 91 120 88 95 29 72 133 115 97 110 44 99 45 27 3 142 81 70 106 126 129 74 64 87 127 75 121 55 134 83 11 130 85 4 82 118 51 21 76 139 124 131 84 86 16 123 8 35 6 56 19 105 46 5 28 20 98 96 18 34 12 122 92 48 22 32 111 69 15 50 > 25 1 -0.53 10 -0.15 11 -0.15 12 0.08 13 0.08 14 -0.28 15 0.14 16 -0.29 17 0.14 19 0.14 2 -0.53 20 -0.29 21 -0.28 22 0.14 23 0.14 34 0.15 35 0.15 38 0.15 4 0.14 47 0.15 48 0.45 49 0.45 6 -0.14 8 -0.14 9 0.28 > 9 > 8 1 1 donor 1 18 hydrophobe 1 19 hydrophobe 1 2 donor 3 21 22 23 hydrophobe 4 14 15 17 20 hydrophobe 4 3 4 5 7 hydrophobe 6 6 8 10 11 12 13 rings > 23 > 0 > 0 > 1 > 0 > 0 > 1 > 10 > 00511C4B00000001 > 35.4799 > 40.604 > 10498660 4 18124317099960938089 10675989 125 17255113446647468861 10871710 139 18341608196921717789 12596602 18 17385719240510563232 13402501 40 18343584083768091544 14251764 38 18126853690260481912 14251764 75 17983024349154013409 14739800 52 18410562982110079170 14765038 42 18057905583662377673 14787075 74 18411134727549971020 15209294 21 18114181925808404878 15876981 60 18267583704987619638 17492 54 18270945887429188765 20715895 44 16526939851456503149 20765182 5 18410014351113827332 21344244 246 17551775342196236727 21623110 236 18342183228265208841 2838139 119 18273212006668892528 338550 245 18265054807365795532 392239 28 18188788235354998595 469060 322 17603304847193904716 57527585 21 17416110690785017941 7226269 152 18261390100549303628 7288768 16 18113621183663002234 9981440 41 18334584550687180386 > 461.59 11.78 3.97 1.43 21.08 2.04 -0.24 8.82 0.27 -1.15 0.85 -0.79 -0.63 -0.14 > 918.873 > 274.5 > 2 5 10 $$$$