70630807 -OEChem-04262421423D 65 65 0 1 0 0 0 0 0999 V2000 1.1317 -4.2724 -0.4948 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3517 -3.6323 0.7311 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7509 1.9049 1.5007 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8886 1.7484 -0.5941 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5542 2.3380 1.1926 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1952 -2.2518 -0.2456 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6516 -2.0067 0.1686 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0012 -3.7167 0.1462 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3721 -3.3022 -0.2444 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2924 -4.3889 -0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8034 -1.3247 0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2430 -0.7844 -0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1314 -1.2889 -0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1197 -0.3326 0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7406 0.2454 0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4405 -0.2687 -0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3329 1.4810 -0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7820 1.7845 0.0686 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4165 0.7146 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2614 3.1608 -0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7275 0.6758 -0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7365 0.8212 -0.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6787 3.5885 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0541 4.9130 -0.7207 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7397 1.7345 0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4776 -0.0908 0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9507 2.5504 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0955 -2.1457 -1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6997 -1.9118 1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1168 -3.8266 1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8791 -3.2077 -1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5208 -5.2675 0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1834 -4.7377 -1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4024 -0.3042 0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9645 -1.6245 1.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2689 -0.7455 -1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5818 -2.2856 -0.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9624 -0.9708 -1.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1535 -5.2200 -0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6795 0.6706 0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3089 -0.6592 1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7594 -4.4730 0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7031 0.2153 1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8945 -1.2662 -0.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2495 0.0413 -1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2925 1.4146 -1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6832 2.3186 -0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9539 1.7076 0.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6152 0.3977 1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5686 3.9376 -0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1900 3.1555 -1.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7992 0.4984 -1.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1903 -0.1733 -0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5452 1.2059 -1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7513 3.6860 1.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4091 2.8337 -0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1314 2.6181 1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0282 4.8359 -1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0664 5.2060 -0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3673 5.7086 -0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1216 -0.8548 0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4697 0.0208 1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6405 3.5980 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2525 2.1798 0.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8033 2.4747 -0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 39 1 0 0 0 0 2 9 1 0 0 0 0 2 42 1 0 0 0 0 3 18 1 0 0 0 0 3 57 1 0 0 0 0 4 25 1 0 0 0 0 4 27 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 15 2 3 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 16 19 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 23 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 26 2 0 0 0 0 21 52 1 0 0 0 0 22 25 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 M END > 70630807 > 1.2 > 1 99 147 86 106 153 204 76 196 125 146 142 67 189 149 78 184 132 44 16 158 148 117 89 162 88 164 135 84 49 195 103 36 168 71 94 210 138 150 22 31 118 171 167 174 190 70 4 105 74 136 180 197 187 159 77 154 202 59 137 130 156 119 96 143 194 166 37 193 177 170 208 43 81 27 124 52 98 111 69 39 155 38 145 211 82 120 9 185 133 53 83 160 178 191 90 18 75 113 100 182 32 54 140 163 126 55 85 14 165 175 102 144 33 198 87 91 25 23 181 213 97 17 192 214 24 26 48 157 207 19 107 28 11 104 40 101 115 139 110 72 151 169 108 5 15 66 141 46 73 80 109 131 188 60 212 21 57 7 200 206 41 161 12 79 62 121 203 3 116 172 209 112 56 45 61 8 179 176 51 199 134 152 205 201 29 186 129 64 34 6 63 123 114 30 2 215 122 42 95 47 10 58 13 127 50 183 128 173 92 20 68 65 35 93 > 25 1 -0.68 12 -0.29 15 -0.29 17 0.14 18 0.42 2 -0.68 21 -0.29 22 0.06 25 0.66 26 -0.3 27 0.28 3 -0.68 36 0.15 39 0.4 4 -0.43 42 0.4 43 0.15 5 -0.57 52 0.15 57 0.4 61 0.15 62 0.15 7 0.14 8 0.28 9 0.28 > 15 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 24 hydrophobe 1 26 hydrophobe 1 3 acceptor 1 3 donor 1 5 acceptor 3 11 13 14 hydrophobe 3 16 19 22 hydrophobe 5 6 7 8 9 10 rings > 27 > 4 > 1 > 0 > 1 > 0 > 1 > 1 > 0435BD9700000001 > 43.1058 > 60.898 > 10050765 1 18410575063432180254 10190206 1 18271511100973287831 10411042 1 17618223244831774471 11135609 127 17904474109669635285 11135609 187 18339642231566576921 12522641 68 18201996620809989791 12895836 83 18410291406378734331 12895837 130 18261398909627636380 13248334 5 17906451026469571207 13726171 33 18337394821536367073 14415360 78 18337936944476601045 14919807 6 18340783572608576868 15152005 290 18410291393705082180 15198563 99 17913191338233602439 15419008 91 17845365726487069296 15439362 3 18267022756716239694 15778101 99 18410856603412557750 15803439 3 16917061148865261726 16120349 189 18410006607319018893 16126227 98 18411985779630296137 19053607 189 18267852900711236425 20691028 202 18410570700124696084 21133410 127 18044371621753048828 23516275 100 18043807576841793869 23523787 8 16128080170579506349 23523788 1 12685092523684720664 23569914 152 10919266048487822225 23569943 247 9654993595143093405 270888 7 18338233769428270717 3918712 181 18340764832485329712 4403749 210 18335419058980638061 5718773 13 9151165459318806132 59567204 34 18340206387819778001 6327066 14 18410009905658690869 636775 72 18339922722848193872 636775 8 9007065686693024288 9896288 288 18189056563337531378 > 526.3 25.78 6.54 0.84 56.17 2.42 -0.11 -44.78 0.21 -8.46 0.72 -0.11 -0.22 1.32 > 1025.9 > 318.4 > 2 5 10 $$$$