9552017 -OEChem-04242410313D 55 57 0 1 0 0 0 0 0999 V2000 4.4671 -2.5340 2.1200 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3153 1.4541 -0.2960 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2807 1.1208 -1.4410 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0678 -2.8405 -1.6119 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7063 1.2210 0.4888 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5932 4.6656 0.9601 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6234 -0.5882 -2.6384 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6276 -1.0279 -0.2778 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9889 0.7326 -1.7047 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0418 -1.5941 -0.1123 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9338 -0.7983 -0.8436 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9203 -1.3974 1.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0356 -3.0801 -0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2666 0.6893 -0.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0513 -2.0425 2.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7926 -2.0455 -0.7171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5509 2.8658 -0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 -2.1669 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0633 2.9662 0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4190 3.5876 0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6033 1.5777 -0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3311 2.1529 -0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4743 1.8062 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8057 3.1927 1.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6103 -2.7153 -0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6342 -1.7319 1.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0721 2.6070 1.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2241 0.7807 -0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2597 0.2109 -1.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8339 -2.8289 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8577 -1.8455 1.9656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9575 -2.3940 1.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0152 -1.1950 -0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8944 -1.1144 -1.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9134 -0.3253 1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9745 -1.8100 1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9467 -3.5776 -0.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9994 -3.2023 -1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1814 -3.6069 -0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3154 -0.3791 0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0266 -1.6985 1.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0193 -3.1338 2.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9671 -1.7774 3.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6164 3.2355 -1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4784 3.0739 0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 1.9919 -1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5084 3.8144 2.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7374 2.7775 2.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5349 -3.0538 -1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2035 -1.3262 1.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3051 0.4859 -2.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7577 1.6158 -1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9643 0.0034 -0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6833 -3.2557 -0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9386 -1.5070 2.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 14 1 0 0 0 0 2 17 1 0 0 0 0 3 14 2 0 0 0 0 4 16 2 0 0 0 0 5 23 1 0 0 0 0 5 28 1 0 0 0 0 6 20 2 0 0 0 0 7 29 2 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 40 1 0 0 0 0 9 21 1 0 0 0 0 9 29 1 0 0 0 0 9 51 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 12 36 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 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 25 2 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 19 24 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 46 1 0 0 0 0 23 27 1 0 0 0 0 24 27 2 0 0 0 0 24 47 1 0 0 0 0 25 30 1 0 0 0 0 25 49 1 0 0 0 0 26 31 2 0 0 0 0 26 50 1 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 30 32 2 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 M END > 9552017 > 1.2 > 3 129 31 163 34 52 78 37 118 11 62 17 177 35 72 67 15 175 128 79 64 143 41 181 63 172 149 176 109 145 132 93 12 69 141 76 169 48 89 80 170 46 18 106 121 33 42 40 114 190 77 39 88 74 90 4 103 156 24 22 153 70 60 85 7 147 148 188 20 151 139 195 185 102 119 135 71 14 137 86 104 130 193 158 194 25 68 159 30 174 83 160 122 54 189 43 187 192 55 94 95 21 97 61 96 191 120 51 131 154 138 182 38 58 115 10 105 161 113 136 166 171 180 146 57 36 6 45 75 155 184 196 110 125 165 99 178 50 144 123 152 183 81 168 124 162 127 23 111 82 134 140 150 9 133 44 116 29 56 27 142 92 16 19 66 186 13 107 73 126 173 26 117 167 49 87 53 179 32 98 108 65 59 8 1 157 28 112 84 91 47 5 100 2 101 164 > 37 1 -0.18 11 0.36 14 0.66 16 0.54 17 0.34 18 0.09 19 0.09 2 -0.43 20 0.42 21 0.12 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.34 29 0.57 3 -0.57 30 -0.15 31 -0.15 32 0.18 4 -0.57 40 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.37 54 0.15 55 0.15 6 -0.57 7 -0.57 8 -0.73 9 -0.55 > 10.6 > 12 1 13 hydrophobe 1 15 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 6 18 25 26 30 31 32 rings 6 19 21 22 23 24 27 rings 6 5 9 21 23 28 29 rings > 32 > 2 > 0 > 0 > 0 > 0 > 1 > 8 > 0091C09100000003 > 80.209 > 60.931 > 1100329 8 17691971466286160013 11513181 2 17771610270702972878 11578080 2 17024002931449375799 12156800 1 18126291840093157278 12788726 201 18339376261500932596 13122387 1 18341047428310451453 13140716 1 18337105671088905891 15297060 5 17483388626288007482 15968369 153 18129936772668546401 17909252 39 18199206009334131558 18336668 15 17899121729634869136 19319366 153 17971477557511884590 20764821 26 18268977825612633317 20905425 154 18410856542570716534 2818148 4 18194991580884460379 463206 1 18192430771001272616 469060 322 17823440325365544921 513532 50 17773573061792256588 57091435 65 18265880518547633226 5895379 119 18126002655386282838 6287921 2 16758598141843436744 > 615.24 8.39 5.51 2.02 4.19 3.21 -0.11 -4.97 -0.86 0.78 -1.87 -0.94 -0.75 -0.32 > 1302.125 > 343.1 > 2 5 10 $$$$