15047 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 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 16 11 12 9 24 10 25 14 27 15 17 15 17 28 16 17 29 10 11 18 12 19 13 20 14 21 15 16 22 23 26 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 9 2 11 10 18 2 1 10 3 9 12 19 1 1 11 1 13 9 20 2 1 12 1 10 14 21 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 1.4149 1.1873 3.3611 2.5492 -1.5548 -4.6345 -3.1049 -2.3969 1.395 2.8364 0.672 2.6947 -0.7394 2.696 -1.8144 -1.0962 -3.4653 1.0795 3.491 0.7074 3.4548 1.8668 3.6392 0.2348 2.8937 -0.3798 2.558 -3.8596 -2.5794 0.5721 -2.3249 -1.6555 3.0353 -2.296 0.9592 -0.6774 1.4925 -0.9591 -0.6402 -0.54 0.6511 -0.1189 1.8978 -1.139 1.1226 0.6207 -0.3602 -0.5689 -1.3297 0.7417 1.8972 1.9853 -2.4525 -1.6269 1.9203 3.8167 -1.3486 2.4555 0.9889 -1.1148 0.3806 0.2802 0.7261 -0.3756 0.1786 -0.3268 -0.8154 -0.4741 0.4571 0.3225 0.2302 -0.5517 0.4055 -0.1221 -0.1892 -1.6785 -1.3465 1.2173 1.1068 -1.2652 -1.0999 -1.2617 1.2319 -0.2726 -0.2984 0.2899 -0.5932 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00003AC700000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 41.8322 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.035 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18409166640448986329 11031198 65 18060701693033424861 11132069 177 18409441522772314497 11471102 20 18342174436271409668 12507560 14 18119517744158458082 13380535 76 18411697677587788267 13897977 150 18339363066770340933 14250199 8 18341614785169499773 14252887 29 10735582640166795133 14415576 193 18413109467623875493 14648413 74 18410014346918618984 15219456 202 18411141367542809539 15375462 6 18192715759371487662 15775835 57 17676489397811165451 16945 1 18269571458822966514 18175812 5 18408605880854877279 18186145 218 18337389327756067493 200 152 17417523627676781255 20201158 50 18272090439904373975 20645477 70 18342175544584137727 21486144 27 18335416880988997061 21501502 16 18411980303541822755 21524375 3 17909555291892430048 22802520 49 18337684048063707507 23402539 116 18266446625185816423 23419403 2 14867354171084589474 23557571 272 18118418451357411351 23559900 14 18411415090430845370 2748010 2 18267876153610889510 3060560 45 18202569462584101316 4047638 21 18409451362378573433 495365 180 17988910193683985737 5104073 3 18335422383016125241 633830 44 18339355259210789669 69090 78 18412538787198839239 7364860 26 18411699885549079576 74978 22 18335422356929796642 8809292 202 18408328765228079299 93112 12 18409169908876647238 9709674 26 18411986853573151879 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 304.67 6.37 2.44 0.85 3.99 0.42 0.05 1.82 0.46 -1.42 0.09 -0.24 -0.18 0.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 644.937 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 169.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 5 14 9 12 11 6 10 8 13 7 1 4 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 23 1 -0.56 10 0.28 11 0.42 12 0.28 13 -0.12 14 0.28 15 0.62 16 -0.04 17 0.69 2 -0.68 24 0.4 25 0.4 26 0.15 27 0.4 28 0.37 29 0.37 3 -0.68 4 -0.68 5 -0.57 6 -0.57 7 -0.49 8 -0.54 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 1 9 10 11 12 rings 6 7 8 13 15 16 17 rings 17 4 4 0 0 0 0 0 1 6