46861519 -OEChem-04252408133D 68 72 0 1 0 0 0 0 0999 V2000 4.1407 -3.4635 3.1130 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.4585 0.4068 1.1378 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0370 -0.9776 -1.0928 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 0.3958 1.2690 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1452 -0.5193 -1.8305 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9496 -0.6865 0.6932 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2754 -3.1274 -1.5282 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8620 2.9557 0.9820 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3219 3.6921 2.0071 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0394 4.6864 1.4954 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6548 -0.0497 0.4207 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0356 -3.3528 -2.7441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4813 -2.0055 0.4527 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3430 -1.9502 -0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2546 -2.5265 1.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7237 -4.7531 -3.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6436 -2.2969 -3.7829 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5328 -3.2442 -2.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5016 -0.5211 0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7577 0.4237 1.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0049 1.7408 1.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 -2.6566 2.9505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5707 -2.9301 1.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1681 -0.7215 -0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2193 -0.1630 1.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 3.4529 -0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6253 -3.1549 3.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5523 -0.5638 -0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6035 -0.0053 1.6965 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2701 -0.2058 0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0233 4.5632 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0575 3.0524 -1.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6166 5.3421 -0.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6545 3.8379 -2.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4200 4.9618 -2.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4881 -0.2091 -0.6946 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9379 0.0001 -0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9902 -0.0851 -1.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2401 0.1875 -0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0958 0.4703 0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6482 -2.7008 0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6859 -3.8820 -1.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2802 -4.9602 -4.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6554 -4.8622 -3.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9845 -5.5263 -2.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1217 -2.5050 -4.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5594 -2.2880 -3.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9393 -1.2828 -3.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1318 -3.4992 -3.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8192 -3.9329 -1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8364 -2.2390 -2.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6483 1.8538 2.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1850 1.8640 0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6918 -2.4034 3.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2474 -2.9446 0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6187 -0.9957 -1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7210 -0.0290 2.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4785 -3.3531 4.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9944 -0.7352 -1.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1509 0.2681 2.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4653 2.1798 -1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2122 6.2160 -0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1054 0.2082 1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5205 3.5677 -3.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 5.5510 -3.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8773 -0.3301 -2.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1966 0.1767 -1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8734 0.7111 1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 27 1 0 0 0 0 2 37 1 0 0 0 0 2 40 1 0 0 0 0 3 14 2 0 0 0 0 4 20 2 0 0 0 0 5 36 2 0 0 0 0 6 13 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 8 26 1 0 0 0 0 9 10 2 0 0 0 0 10 31 1 0 0 0 0 11 30 1 0 0 0 0 11 36 1 0 0 0 0 11 63 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 15 22 1 0 0 0 0 15 23 2 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 27 2 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 28 1 0 0 0 0 24 56 1 0 0 0 0 25 29 2 0 0 0 0 25 57 1 0 0 0 0 26 31 1 0 0 0 0 26 32 2 0 0 0 0 27 58 1 0 0 0 0 28 30 2 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 31 33 2 0 0 0 0 32 34 1 0 0 0 0 32 61 1 0 0 0 0 33 35 1 0 0 0 0 33 62 1 0 0 0 0 34 35 2 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 38 66 1 0 0 0 0 39 40 2 0 0 0 0 39 67 1 0 0 0 0 40 68 1 0 0 0 0 M END > 46861519 > 1.2 > 1 138 154 45 15 70 135 158 54 137 136 152 51 56 36 131 46 87 143 134 66 147 78 133 19 114 115 110 75 53 38 24 167 101 29 161 23 148 72 50 28 81 43 84 14 113 42 150 103 108 149 160 132 86 82 89 32 8 159 76 59 35 141 95 126 119 145 63 85 164 124 118 64 99 98 21 52 127 130 166 83 57 165 33 120 77 168 140 117 91 4 68 121 80 111 116 20 30 107 41 144 162 93 105 12 62 18 79 102 55 88 11 48 153 169 13 112 106 122 71 26 47 104 100 61 2 125 146 25 123 155 44 92 156 31 3 69 94 139 65 74 142 109 10 163 16 17 129 97 22 67 40 58 128 5 27 73 39 7 96 157 60 34 37 6 49 90 151 9 > 53 1 -0.08 10 -0.23 11 -0.55 12 0.3 13 0.54 14 0.57 15 -0.18 19 0.12 2 -0.08 20 0.57 21 0.32 22 -0.15 23 -0.11 24 -0.15 25 -0.15 26 -0.15 27 -0.11 28 -0.15 29 -0.15 3 -0.57 30 0.12 31 0.23 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.71 37 -0.05 38 -0.15 39 -0.15 4 -0.57 40 -0.11 42 0.37 5 -0.57 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.48 60 0.15 61 0.15 62 0.15 63 0.37 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.73 8 0.31 9 -0.42 > 12 > 11 1 11 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 4 12 16 17 18 hydrophobe 5 1 15 22 23 27 rings 5 2 37 38 39 40 rings 5 8 9 10 26 31 rings 6 19 24 25 28 29 30 rings 6 26 31 32 33 34 35 rings > 40 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 02CB0CCF00000001 > 121.044 > 55.933 > 10554248 39 18059561479156048437 10721379 63 18408608062825130545 11093857 51 17418100956986038462 11115154 58 18123207718224210837 11763715 3 17755860818796502482 12160290 23 17184197145778379840 12633046 712 17387434354048376257 12660671 118 18409446977412357368 12788726 201 17395592588460794096 14918310 93 18200297841876652650 15082195 135 18202010932273352625 15131766 46 18192417792633665957 15439362 3 18116997895889821736 15484559 13 18266459991235324324 23559900 14 18202284702026662375 376196 1 18050011283511127456 4046055 25 17696775275679992334 4058900 60 18116719710377811217 57527306 92 18409444783628373146 6086070 43 18117270355777228713 6609424 69 17968642861743180605 9962374 69 18337934750433744419 > 783.39 17 7.46 3.77 68.11 9.83 1.06 -1.3 3.69 -20.04 1.85 -6.44 -4.6 -0.44 > 1676.39 > 436.1 > 2 5 10 $$$$