1911770 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 8 8 8 8 7 7 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 2 3 4 4 5 5 5 6 6 6 7 7 8 9 9 11 11 12 12 13 13 13 15 16 17 17 18 18 18 19 19 20 20 21 22 22 23 23 24 8 10 14 21 24 7 8 10 10 14 29 11 12 9 14 17 15 25 16 26 15 16 18 27 28 19 30 31 32 33 20 34 21 35 22 23 36 24 37 38 2 2 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 9 8 14 17 30 19 2 1 19 17 34 20 35 21 2 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 -1.0497 -2.6159 1.8771 5.6831 -1.9285 -0.4037 -3.2923 -0.8926 0.4812 -1.7299 -3.5548 -4.3169 -5.9044 0.7482 -4.8673 -5.6293 1.5295 -7.3078 2.901 3.9409 5.3581 6.4008 7.5314 7.0418 -2.8051 -4.157 -5.0719 -6.4269 -0.2638 1.3786 -7.5325 -7.4673 -8.0216 3.2443 3.7552 6.3942 8.5727 7.5043 1.6862 -2.6894 -2.0102 -0.5266 -0.461 -2.2897 0.0296 0.4894 -0.0785 -1.8616 1.3034 -0.7808 0.9699 -1.5292 1.7758 -0.3086 0.7584 1.4747 0.3098 1.1588 0.759 1.6009 0.7519 -0.5321 1.9409 -1.7442 2.7671 -0.9371 -3.2945 1.8342 1.9918 2.1698 0.6537 -0.7016 2.2302 2.68 1.0397 -1.5065 0.4082 -0.3503 0.0148 -0.078 0.0122 -0.0349 -0.0048 0.1665 0.0894 -0.1174 -0.4904 0.4645 -0.0376 0.025 -0.5068 0.448 0.0922 -0.055 0.0384 0.0419 -0.0032 0.023 -0.0429 -0.103 -0.9457 0.9354 -0.9029 0.8355 -0.0996 0.1391 0.8831 -0.8863 -0.1829 -0.0246 0.0934 0.0806 -0.0464 -0.1637 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 001D2BDA00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 90.4767 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.598 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18040999519091396385 10050765 1 18050568447785145233 10165383 225 18411981343762808401 10411042 1 17833833051591338475 11315181 36 17203331147287215136 11524674 6 17489868254036392262 11578080 2 16589971742971153823 12236239 1 17967813873183283480 12788726 201 17774441572872825609 12838862 33 18338781364900281349 13533116 47 17775004540976728142 14856354 85 16081377370760800987 14933364 13 18334295375050157660 15183329 4 18273218582353552176 15849732 13 18040718069172430636 15927050 60 18334855034605892154 18608769 82 18339645637665397235 19611394 137 17823714142942471249 20281389 69 18259701199028554636 20621476 66 18335985341548963212 21033648 29 18200300156800488424 21150785 3 16988840579921185101 21236236 1 18341330106152720943 21267235 1 18338238288208840635 21279426 13 18341618092610952438 23198884 109 16128378172790635819 23402539 116 18343016731351398252 23559900 14 18129936892837771568 2838139 119 18341608230743535661 3004659 81 18408324389906176448 3009799 131 17060618902110643256 335352 9 18411981381620942356 34934 24 18411133636707541939 350125 39 18409728443793923672 3545911 37 18411982464216152368 4073 2 17968944218792806082 445580 204 17417539016803365313 5104073 3 18115878408489588683 5385378 56 18337676304164099235 59755656 215 18341335505258492822 59755656 520 18335413586606916135 6669772 16 18060144201920861799 7226269 152 18202003235054070913 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 460.47 19.67 2.16 0.65 16.67 1.04 0 -9.17 0.25 -1.29 0.17 -0.2 -0.04 0.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1010.328 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 247.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 4 3 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 35 1 -0.57 10 0.69 11 -0.15 12 -0.15 13 -0.14 14 0.62 15 -0.15 16 -0.15 17 -0.15 18 0.14 19 -0.15 2 -0.57 20 -0.11 21 0.09 22 -0.15 23 -0.15 24 -0.01 25 0.15 26 0.15 27 0.15 28 0.15 29 0.37 3 -0.57 30 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.28 5 -0.24 6 -0.49 7 0.12 8 0.62 9 0.03 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 5 4 21 22 23 24 rings 6 5 6 8 9 10 14 rings 6 7 11 12 13 15 16 rings 24 0 0 0 2 2 0 0 1 3