68651829 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 8 8 8 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 17 18 20 20 21 21 22 23 23 24 24 25 25 26 26 27 29 29 29 30 31 31 32 32 33 33 34 16 43 16 17 28 14 15 16 12 17 42 18 20 19 22 19 46 47 28 29 53 30 33 13 14 35 15 36 37 38 39 40 41 18 19 21 22 23 25 44 24 45 26 28 27 48 27 49 50 30 51 52 31 32 54 34 55 34 56 57 1 1 2 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 12 6 13 14 35 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 2.7837 1.5341 -4.1616 2.9849 0.5034 -2.1294 -2.5513 -4.8515 -5.6696 2.22 5.0306 -1.7592 -0.8966 -0.8456 0.5106 1.5931 -3.3175 -3.539 -4.6686 -2.7341 -1.6768 -3.8639 -0.3612 0.662 -1.9695 0.3693 -0.9465 2.034 3.5199 4.053 3.5323 4.0484 5.5075 5.055 -2.6739 -1.2002 -0.9304 -0.9052 -1.0366 1.2927 0.7159 -1.4697 3.5246 -4.0324 -0.1382 -5.3904 -6.4865 -2.9831 1.1508 -1.1749 3.4269 4.2125 1.4209 2.7448 3.6657 6.2911 5.4719 -3.1547 -3.2738 -2.508 3.3227 -3.5 -2.1123 0.5078 1.5979 -0.5995 1.1346 1.0901 -3.4955 -4.0009 -3.6738 -3.5527 -3.3104 -1.7314 -0.2683 0.2671 1.8384 2.6659 2.3739 2.2026 3.0034 3.9303 4.2678 4.731 2.5212 0.5032 0.26 -0.7788 -0.9783 0.8655 -0.1449 -4.0884 -3.6275 -5.0972 -4.6954 -2.9714 -4.2281 -2.5425 -1.3943 -3.0208 3.4369 1.2356 -1.494 -0.1581 4.3196 4.9051 5.7128 -0.4405 1.1394 0.5141 -1.4181 -1.781 1.5429 -0.2817 1.2401 3.113 -0.8536 0.8347 1.0522 0.1912 -0.0576 -1.2353 -1.6192 0.8967 -0.888 0.3697 -0.7852 1.5773 -0.4067 1.8862 -0.4146 -0.5466 -1.1249 -0.1681 0.3549 -0.7466 0.3511 0.8586 0.8666 1.3703 1.3745 0.8544 0.9216 -0.4606 -1.2156 -2.4912 -2.133 -2.9661 0.4748 -1.7678 -0.8113 1.9699 2.3952 -0.7647 -0.7738 0.4784 1.8688 -0.8725 -0.0926 -2.002 -2.0244 0.9109 1.7756 1.7791 1.4686 1.4846 0.969 -0.8388 -3.1143 -2.4562 -3.9573 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04178B3500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 96.6613 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.048 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11285246 1 18272938236441992489 11445158 3 16607740735524239117 11513181 2 16547178591140922767 12788726 201 18341619170167351366 13122387 1 18337661039945067067 14251757 5 18337404836714116668 14400156 260 17482549686707345681 14931854 50 18410854334968063415 15351339 4 18335130986274940395 161222 10 18048630090896294388 17627616 140 18262797363378994762 19319366 153 18113614573571677330 20764821 26 18194953059270028539 21133410 32 16810136027519733112 238918 7 17480289515458133480 245318 6 17895202051806834958 24771750 20 16754117640213970996 24941158 1 16127794383856563074 3298306 158 18336529587125467455 3534868 343 17834935505318925927 437795 70 18202013152223092006 437795 96 17839179954839454300 44344687 77 17550363569530859191 463206 1 18194679263541862392 474144 1 18044089047459063602 5265222 85 18261117413065904789 9982175 49 17682127578271291282 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 641.36 10.25 7.24 2.24 2.9 0.3 0.14 -1.2 9.19 -2.3 -4.73 2.61 1.2 -0.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1393.854 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 347.6 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 174 19 157 194 30 72 50 102 130 158 42 145 196 14 140 59 48 189 28 91 38 183 36 68 178 87 192 161 146 121 112 115 71 23 79 93 97 160 198 133 33 34 147 9 153 26 109 44 154 177 141 29 176 24 111 4 165 54 103 7 82 118 49 172 184 77 31 175 86 12 173 88 123 124 98 136 134 43 200 21 69 188 100 144 138 125 46 167 129 142 5 191 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acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 acceptor 1 9 donor 3 1 2 16 anion 3 8 9 19 cation 5 5 12 13 14 15 rings 6 11 30 31 32 33 34 rings 6 21 23 24 25 26 27 rings 6 7 8 18 19 20 22 rings 34 1 1 0 0 0 0 0 1 14