11826112 -OEChem-04252412033D 83 85 0 1 0 0 0 0 0999 V2000 1.5023 2.5180 -1.0472 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7218 -0.2697 0.4432 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8646 0.0529 -0.5939 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4199 0.5046 -0.0377 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1674 -0.8163 -0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6202 2.0375 -0.2742 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4525 -1.8033 0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1146 1.5712 -0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8534 2.2988 -1.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 -2.3142 -0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7046 -2.6667 0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0844 0.1066 1.9003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1546 0.1985 0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0504 -0.6080 -1.7455 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0548 -0.4780 0.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6657 2.9080 0.9884 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0978 0.5967 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3277 0.2941 0.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0344 -0.8528 0.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8169 -0.3368 -0.2206 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9947 -0.6782 -1.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2877 -1.0719 1.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4857 -1.4492 0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3569 -0.6201 -0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1040 0.9530 0.5334 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5832 0.6905 0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4289 1.0197 1.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6169 -2.0127 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9990 0.3292 -2.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8299 -2.0835 -1.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2426 1.9821 0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4423 -0.2306 -1.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2024 0.0900 -1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7568 -2.0978 1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9712 -2.0648 -0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8930 1.7859 -1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4711 1.9894 0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6291 1.9965 -2.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0556 3.3760 -1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3999 -2.6020 -1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6606 -2.9370 -0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4247 -3.7197 0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1118 -2.5896 1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6343 -0.6831 2.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1936 0.2706 2.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7019 1.0024 1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1792 0.7012 1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0887 -0.8705 1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4700 -0.7355 -2.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5063 0.3869 -1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8722 -1.3337 -1.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0025 -1.0282 0.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6002 -0.7462 1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3053 0.5872 0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5176 2.6984 1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 2.8152 1.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7246 3.9698 0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 1.6725 -0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1422 0.1288 -0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6457 3.4611 -1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6451 1.0932 1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9349 -0.1873 -0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5078 -0.2063 2.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0966 -1.8966 2.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2698 -2.3910 0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3416 -1.6583 1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4230 -1.4498 0.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1801 -0.7662 -1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7250 1.5127 -0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5135 0.6192 0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5971 2.0125 1.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4252 0.3137 2.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2431 -2.0757 -0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7155 -2.9513 0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5750 -1.9656 -0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0907 1.3669 -2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8324 0.1315 -3.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0721 0.2548 -2.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8392 -2.2033 -2.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9650 -2.8758 -1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5757 -2.2587 -2.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3199 1.9576 -0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4659 2.8971 1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 60 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 12 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 32 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 33 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 7 11 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 17 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 17 18 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 18 19 2 0 0 0 0 18 61 1 0 0 0 0 19 22 1 0 0 0 0 19 28 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 20 25 1 0 0 0 0 20 62 1 0 0 0 0 21 24 1 0 0 0 0 21 29 1 0 0 0 0 21 30 1 0 0 0 0 22 23 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 24 26 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 25 27 1 0 0 0 0 25 31 2 0 0 0 0 26 27 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 28 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 29 78 1 0 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 30 81 1 0 0 0 0 31 82 1 0 0 0 0 31 83 1 0 0 0 0 M END > 11826112 > 1 > 12 46 95 57 97 45 138 49 102 171 135 42 40 113 84 115 103 148 175 143 37 52 65 98 132 56 7 10 17 126 91 158 100 154 141 31 157 32 173 11 114 60 35 111 50 14 88 64 172 124 82 75 125 136 144 6 146 8 21 150 62 112 80 69 36 76 2 110 166 3 92 72 153 162 133 168 123 130 145 140 164 119 71 94 13 1 55 109 16 66 99 96 151 87 101 163 121 33 155 48 106 59 147 53 63 78 83 90 85 30 116 108 15 68 54 161 104 86 105 142 20 128 118 38 18 159 28 149 58 134 152 26 129 156 89 81 9 74 4 44 19 174 122 27 139 67 61 23 24 73 167 93 165 117 127 170 107 79 137 25 70 51 5 131 43 176 34 47 160 169 77 29 120 41 22 39 > 15 1 -0.68 17 0.14 18 -0.29 19 -0.28 20 0.14 22 0.14 25 -0.28 27 0.14 28 0.14 31 -0.3 6 0.28 60 0.4 61 0.15 82 0.15 83 0.15 > 8.6 > 8 1 1 acceptor 1 1 donor 1 28 hydrophobe 3 21 29 30 hydrophobe 3 5 14 15 hydrophobe 6 2 3 4 6 8 9 rings 6 2 3 5 7 10 11 rings 6 20 21 24 25 26 27 rings > 31 > 4 > 1 > 1 > 0 > 0 > 1 > 1 > 00B473C00000000C > 108.682 > 40.61 > 10 15 11386362626582335271 10299344 5 18342741801741342159 10554248 39 18335427897537848700 10670039 82 16805597037056135917 10763959 59 17676202472774521701 10835480 77 18188775075385526280 11719270 70 17060341798930852359 12166972 35 17917710210036170088 12516196 113 18343864390460553808 12522641 33 18191030191985336908 12664476 115 17240483615879342981 13533116 47 18413387648392383656 1361 2 18340207397327919154 13668630 136 17418096515942030087 13782708 43 17131827685887953075 14068700 675 18131070398757298616 14856354 85 12324251559765798841 15064981 113 17917423169705172485 15082195 135 17972035018070061245 15183329 4 18333733507180211491 15361156 5 17749400311609276071 15419008 47 17095521786475396733 15439362 3 16590862579872171156 15461852 350 17346883372888731380 1577012 14 18413672431090023925 17349148 13 17489313005233294273 19958102 18 18408037425122524125 21792961 116 17677050141022087890 22061861 79 18333730234562974343 221357 26 18187364316115112652 23081809 10 18131073740304729241 23522609 53 18056789643911652153 23559900 14 18261675973145504737 249057 3 18408045125666719370 29717793 49 18342463646921992340 3004659 81 18409167718559507624 3459 83 18410573985837272857 3633792 109 18411699872347589033 3882209 13 17102810268499232922 4015057 19 18337673113504389657 4017518 198 17632584833943385278 4073 2 17823145668896553858 4340502 62 10087640390921710080 504579 68 18409739464748278668 5085150 59 16845574218974794847 59682541 35 11455880378287035535 > 632.1 23.03 2.65 1.61 13.27 0.45 0.4 -4.78 5.4 -2.32 0.16 0.94 -0.07 -1.3 > 1285.231 > 365.6 > 2 5 10 $$$$