53846675 -OEChem-03282421363D 59 59 0 1 0 0 0 0 0999 V2000 5.3767 0.3814 -0.1963 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2876 3.8844 0.3097 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1485 -4.2243 -0.6182 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1650 -0.3933 -1.3401 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8387 1.6516 -2.2719 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8961 1.5274 -0.1199 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9632 0.4288 0.0001 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2097 1.0564 -0.6381 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2072 2.5009 -0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7983 1.4178 0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7383 2.7750 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4193 2.2648 0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5513 -0.8480 -0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5059 2.1797 1.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4693 -2.0251 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7538 3.0048 1.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0558 -3.3065 -0.6909 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8504 -3.9716 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4707 2.6392 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3766 -3.0587 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0156 1.2115 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5556 -3.6912 0.8157 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8058 -2.8109 0.8377 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7043 0.8850 -1.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9408 -3.4791 1.5989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4820 1.5472 -1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1777 0.2366 1.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1676 1.0179 -1.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6324 3.1766 -0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7340 2.6132 0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1732 1.7286 1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4753 0.3744 1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8095 1.9036 -0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1400 3.3138 0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3054 -0.8024 -1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0970 2.5412 2.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7852 1.1327 1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1428 0.8584 -0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7192 -2.0790 1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4611 2.9129 2.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4716 4.0641 1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8283 -3.1474 -1.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1331 -4.2968 0.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5961 -4.8920 -0.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3065 3.3378 -0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8080 2.8016 -0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1223 -2.1220 0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6919 -2.7929 -0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8015 -4.6517 0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2484 -3.9128 1.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7371 1.0789 0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1987 0.4933 0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 -3.8259 -1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1309 -2.6012 -0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5728 -1.8485 1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2174 -4.4312 1.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6563 -3.6722 2.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8247 -2.8335 1.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6104 -0.6136 -2.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 38 1 0 0 0 0 2 11 2 0 0 0 0 3 17 1 0 0 0 0 3 53 1 0 0 0 0 4 24 1 0 0 0 0 4 59 1 0 0 0 0 5 24 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 2 3 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 24 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 M END > 53846675 > 1.2 > 1 97 85 50 119 135 115 177 192 202 175 25 126 80 64 176 22 197 6 110 100 39 162 109 144 130 150 117 186 83 46 24 146 47 56 72 193 123 16 82 90 52 211 66 40 3 32 89 140 65 141 102 168 124 81 67 76 199 84 114 86 74 171 99 48 138 180 210 214 142 216 113 154 201 120 45 7 23 103 148 203 118 61 212 145 122 158 128 159 191 181 34 172 132 207 107 187 68 200 79 169 137 182 42 29 54 194 43 73 10 151 189 134 55 147 44 174 205 49 112 184 37 58 51 166 188 33 62 106 155 96 53 69 143 94 111 153 9 95 125 198 71 101 157 104 204 196 183 190 98 167 77 108 178 161 38 152 70 19 75 156 78 87 149 164 5 163 93 173 91 15 129 11 208 92 170 13 160 139 31 121 35 215 17 179 28 2 127 59 8 41 213 21 133 131 60 116 63 14 26 18 206 88 209 165 4 136 27 195 30 57 105 185 36 12 20 > 20 1 -0.68 11 0.45 13 -0.29 15 -0.29 17 0.42 2 -0.57 21 0.06 24 0.66 3 -0.68 35 0.15 38 0.4 39 0.15 4 -0.65 5 -0.57 53 0.4 59 0.5 6 0.06 7 0.14 8 0.28 9 0.06 > 13.8 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 10 12 14 hydrophobe 3 16 19 21 hydrophobe 3 4 5 24 anion 4 18 20 22 23 hydrophobe 5 6 7 8 9 11 rings > 25 > 3 > 1 > 0 > 1 > 0 > 1 > 3 > 0335A29300000001 > 21.1476 > 66.031 > 10688039 33 17683249427522716467 1100329 8 18050016493296505722 13402501 40 18194688305144696763 14931854 50 18341604898397274333 15250474 111 18129653085509235077 16067689 391 17628106428520060350 17138139 8 17916284160819338973 20028762 73 18201715112369721900 20764821 26 18196368341504994855 21054139 6 18273209777576098140 21304303 94 18337378362941820833 21857420 4 15662759999759444533 373842 8 18410569548973195338 3882209 13 15662796223519055931 4283 87 17836644120048148115 463206 1 17834403319577038761 50150288 127 16986623921571997713 66674814 147 18191856838842368275 > 485.14 10.24 6.87 1.35 4.07 5.86 -0.24 -3.81 -3.51 0.4 1.35 2.19 -0.33 2.09 > 945.145 > 292.9 > 2 5 10 $$$$