68516187 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 9 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 21 21 21 22 23 23 24 24 25 25 26 26 26 27 25 49 4 8 12 14 15 20 20 21 40 20 22 9 13 10 28 29 11 30 31 12 32 33 34 35 14 15 16 17 18 19 22 36 23 37 24 38 25 26 39 41 27 42 27 43 44 45 46 47 48 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 21 6 25 26 39 3 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 3.6145 4.6185 -3.2149 -2.2749 0.5046 2.4459 1.1178 -2.7673 -3.6669 -4.9232 -5.5381 -4.5473 -1.44 -1.1941 -0.5811 0.0501 -0.8808 0.6554 0.649 1.2995 2.7696 0.0131 1.8595 1.853 3.4093 3.7103 2.4583 -3.1428 -3.9639 -4.6679 -5.6536 -6.4527 -5.8237 -4.8745 -4.4591 -1.7502 0.2063 0.1906 1.8698 3.0718 -0.1376 2.3319 2.3191 3.6485 2.7551 4.6251 3.9982 3.2235 4.9995 3.9829 -0.8988 0.9259 1.8865 -1.4265 -2.7135 -3.1124 -0.3003 -1.4837 -1.2874 0.0943 1.2027 -0.1188 1.2431 -1.155 1.952 -1.8103 2.5616 2.0283 -2.4021 -2.0444 -2.7894 3.2477 2.7144 -0.6932 -2.9275 3.3241 -2.3866 -1.6441 -1.3912 -2.0702 0.2105 0.1836 2.1606 1.3025 -1.5815 2.5091 1.5653 -1.8854 -3.4096 -3.357 3.7212 2.7749 -0.1598 -0.0579 -3.173 -2.4368 -3.8757 -0.021 0.6006 -0.4989 -0.4943 -0.4837 -0.0263 -0.3101 1.5827 -0.0812 -0.0154 -0.8703 -0.6323 -0.9906 0.2341 -0.0326 0.7273 0.1312 1.9042 -0.9677 1.3887 0.4532 -1.5309 2.287 -0.8091 1.5473 -1.2208 -2.3403 0.4483 -0.3484 1.0283 -1.9327 -0.6372 -1.2239 0.4236 -0.5732 -2.0784 2.5082 -1.9567 2.2593 -2.1383 0.0789 3.199 -1.6647 2.5263 -2.1468 -0.6169 -1.7892 -3.2761 -2.5956 -0.3262 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0415795B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.8757 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.851 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 17038696585509342377 107951 10 17752759406000729640 11524674 6 17913761993484770336 12156800 1 14277350210286322070 12166972 35 17604712132484816758 12293681 160 18044669598109459490 12553582 1 18122618354522514875 12597179 24 18194118757662449216 12788726 201 17472140574800846921 13149001 5 18335154106110287675 133893 2 18412272735270282457 13402501 40 18409729586735200900 14787075 74 18408611340122301110 15475509 8 17627235551081166165 15664445 248 18198903617502607839 17492 54 18261126183631157388 17909252 39 18199757014883269223 19319366 153 17390795458168356683 20028762 73 17332244707438052007 20567600 347 18123176072788947583 20600515 1 16091450851280778571 20642791 105 16385055563197141241 20642791 239 18045793294756114381 20642791 35 18338231571032834053 20691752 17 17822002134281163685 20775438 99 18125709326200511903 22182313 1 17971768910829071019 23366157 5 18041826347408524313 23419403 2 18047787993606314963 23557571 272 17697861597674445298 23559900 14 18338236084426654284 238 59 18269283524310446894 238918 7 17906175405400539539 3027735 51 17408242928830827198 3298306 158 18196374951396541900 352729 6 17613161084674884341 5265222 85 17762341710067566388 532947 4 18410855511726097004 57527585 103 17611515944596909626 59755656 215 18264759021356834613 6138700 20 18335691737821804000 70251023 43 18342744001208066531 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 517.6 8.18 4.98 1.78 7.44 1.96 -0.34 -1.19 4.77 -6.2 -0.79 -1.15 -1.3 2.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1128.136 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 282.3 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 68 69 58 52 40 71 44 42 13 50 16 59 22 4 43 3 14 11 6 70 60 64 48 26 24 19 66 25 39 53 15 63 57 45 62 41 65 46 2 37 72 23 30 5 33 54 27 17 12 18 8 21 28 34 32 38 49 29 31 7 61 51 36 47 55 67 10 56 9 35 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.19 12 0.26 13 -0.05 14 0.23 15 0.36 16 0.05 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 0.72 21 0.37 22 0.16 23 -0.15 24 -0.15 25 0.28 27 0.19 3 0.31 36 0.15 37 0.15 38 0.15 4 -0.71 40 0.4 41 0.15 42 0.15 43 0.15 49 0.4 5 -0.62 6 -0.87 7 -0.62 8 -0.33 9 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 2 donor 1 4 acceptor 1 5 acceptor 1 6 donor 4 5 6 7 20 cation 5 3 4 8 13 14 rings 6 16 18 19 23 24 27 rings 6 3 8 9 10 11 12 rings 6 5 7 15 17 20 22 rings 27 1 0 1 0 0 0 0 1 12