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0.7453 -1.2816 0.4665 -1.2833 0.458 -0.966 0.7761 0.7625 -0.9983 0.5273 -1.2115 0.0048 0.1798 -0.3066 -0.0268 -0.2719 -0.7096 2.0109 0.8956 -1.0464 -1.401 -0.6363 1.6351 1.0847 0.464 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.07.01 02C0A59500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.0129 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.82 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10029044 110 18342458132632702345 10066227 49 9727625112880267581 10168742 298 12535338035819241009 10533779 1 18341888636796005920 10533779 47 16370991976755027888 11374522 155 18261395606518607781 11409948 8 18114473332009800059 11421887 21 18343592854524339432 11421887 45 18269540810370112784 11578821 258 18338795621047230781 11607047 141 17750787762604313450 12125137 17 18272377447616932393 12144603 126 18202282490624653917 12522641 68 18130791226110522846 13383665 225 16127826154562938913 13530399 1 18272374123692326145 13553643 46 18336262337619258285 14142895 15 18411416233509597711 14394314 77 18335980981730130804 14428016 248 18272934900317649729 14617042 71 18411139130572048349 14747282 540 18261959643700473548 15152005 1 9654485594827403948 15152005 77 7853586698908829361 15840311 113 18335423448015299814 15890870 6 18411419548954973736 16087824 20 18409166650200048652 16728433 110 18335984174378025517 19302320 297 18113615725171376348 19315958 150 18410295775305401735 20580484 21 18410292489992627670 20609170 45 18338812152997917324 20721686 146 18269278023343649100 20766409 102 18200595801466042113 20771845 171 17346038857691168247 21298829 104 18336545036228339436 21585482 111 18336267933269963948 21895431 317 8142091961879458369 23523787 8 16128379315748511654 23524908 199 17917722293134505886 24771293 8 18261108608577626727 25242607 90 11746937611744950195 25269216 80 16987708156075364191 2835820 83 9151181951682116277 2851757 41 8935010290707953024 306946 40 17096070434867730279 3711267 37 18342186548923690617 3918712 181 18412261770076441416 406291 66 8718835283805637639 4073 2 18335139796192432891 4403749 210 18335707191405350851 45270241 37 18130510721938481871 474113 269 9223232944982616159 54039377 194 9151179757132598113 54583773 228 18341326791361180383 5718773 13 9583250439543649102 57676310 151 17418384579852943208 57676310 78 17702955722005782726 57828716 57 13480228534615963016 6204607 403 18272094864734013457 6327066 14 18339923822549712950 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 590.47 41.34 4.88 0.83 102.02 0.57 0.08 -60.47 5.64 -6.28 -0.33 0.75 -0.41 -2.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1245.928 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 330.9 Conformer RMSD 7 2010.07.01 1.6 Diverse Conformer ID List 6 2012.02.08 1 54 8 30 61 67 36 29 53 41 44 39 51 49 19 71 5 25 66 56 4 70 50 28 34 38 12 62 31 59 11 55 14 17 15 64 63 26 3 10 60 58 27 52 57 2 16 65 33 9 35 18 24 23 6 69 40 68 21 37 46 45 22 48 13 7 20 42 43 47 32 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.57 14 0.06 15 0.06 16 0.57 17 0.57 18 0.12 19 0.05 2 -0.57 20 -0.15 21 0.17 22 -0.15 23 -0.15 24 -0.15 25 -0.3 26 -0.02 27 -0.15 28 -0.15 29 0.1 3 -0.44 30 -0.15 31 -0.15 4 -0.55 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.59 50 0.37 51 0.15 52 0.15 53 0.15 54 0.15 55 0.4 56 0.4 57 0.4 6 -0.39 7 -0.23 8 -0.42 9 -0.9 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 4 donor 1 6 donor 1 9 cation 1 9 donor 3 10 12 14 hydrophobe 3 11 13 15 hydrophobe 5 5 7 8 21 25 rings 6 18 19 20 22 23 24 rings 6 26 27 28 29 30 31 rings 31 0 0 0 0 0 0 0 1 6