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0.4106 -0.8077 0.4837 0.9104 -0.2649 1.5181 -0.4822 0.8264 -0.2337 1.5172 1.5864 -0.4141 0.6202 1.3441 -0.7865 2.0298 1.9424 0.6951 -0.8846 -1.5068 -1.7446 -2.4942 -1.725 -2.5126 -2.1251 -1.0982 -0.5455 0.492 0.8854 0.0704 -0.966 0.7721 0.4227 1.3309 2.2829 -1.3102 1.597 2.4011 -1.171 1.2847 2.4916 2.3392 -0.5519 -1.7514 -2.1917 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E90A700000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 84.1638 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.798 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17114076895508067491 10165383 225 18115866481096804333 10190108 129 18265912422493369729 10653451 467 17543933637498628299 10675989 125 18411984693420750028 10940486 97 17620758284409227210 11115154 58 17048455975894357717 11135609 187 18335423525409269308 11421498 54 18412265051700584889 11488393 25 18187350013721224439 11578080 2 16301232275413611861 11763715 3 17468485815663311846 12160290 23 16598687932258587363 12202916 173 17986678267517481316 12293681 160 18269560601177687192 12440605 4 18124899887661743696 12440610 7 17609175222598058287 12788726 201 18272379715006262056 12977781 61 16008754610286668585 133893 2 17823142220338306432 13911987 19 18191599737694351092 14028597 1 18342178868641034872 140371 6 17980752741377926351 14114211 68 18188223081972623533 14955137 171 18195220377887137571 15219462 58 17828526567671608537 15324884 4 14957418492989012145 15351339 4 18339640139252449689 15927050 60 17980787964441741388 17627616 140 18338805520017783265 18365409 1 17049619143296081141 19311894 1 17843971574936998967 19319366 153 18338513148487074935 21120745 212 17981886350202243858 23536364 44 18343867727619306581 24771293 8 15818195669493645800 283562 15 18341624745019934744 3178227 256 18193850460119793033 3418910 222 17974562508510823722 44802255 64 17387421349124767636 469060 322 16825010847226863389 5265222 85 17828213412436140492 6679774 75 17970324109748525570 6700243 42 17266393379581630286 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 686.49 10.6 8.25 1.83 9.39 9.44 0.15 -3.68 -7.79 -6.97 6.04 -0.35 -0.7 -2.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1512.188 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 366.8 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 11 36 16 34 33 46 56 47 5 57 10 25 9 29 14 42 39 31 41 49 18 55 23 53 32 40 17 44 35 59 38 48 2 54 26 13 37 58 27 43 30 52 21 19 51 45 3 8 28 24 20 4 6 22 50 15 12 7 60 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 43 1 -0.34 10 0.3 16 0.5 17 0.57 18 -0.14 19 0.12 2 -0.34 20 0.63 21 -0.15 22 -0.15 23 0.18 24 0.53 25 -0.15 26 -0.15 27 -0.15 28 -0.14 29 -0.15 3 -0.34 30 0.05 31 -0.15 32 -0.15 33 1.16 34 -0.15 35 -0.15 36 -0.01 4 -0.57 48 0.37 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.28 60 0.15 7 -0.73 8 -0.48 9 -0.63 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 9 acceptor 5 6 30 34 35 36 rings 6 10 11 12 13 14 15 rings 6 18 21 22 26 27 28 rings 6 19 23 25 29 31 32 rings 6 8 9 19 20 23 24 rings 36 1 0 1 0 0 0 0 1 2