25333527 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 17 16 8 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 2 2 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 17 17 18 18 20 20 21 22 22 23 23 24 25 24 19 21 9 10 7 8 11 19 20 26 9 27 28 10 29 30 31 32 33 34 12 13 15 35 16 36 15 16 17 37 38 18 39 19 26 21 22 23 24 40 25 41 25 42 1 1 1 1 1 1 1 1 2 1 3 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 17 14 39 18 19 26 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 30 31 32 33 34 35 36 37 38 39 40 41 42 8.2541 3.545 -8.1285 -5.3433 3.2764 0.181 -6.0101 -6.0782 -7.4544 -7.5193 -3.9455 -3.2303 -3.2667 -1.1576 -1.8364 -1.8728 0.2959 1.1461 2.6132 4.6363 4.9814 5.6669 6.3176 6.9992 7.3181 0.612 -5.5084 -5.9885 -6.0732 -5.6205 -7.9873 -7.5069 -7.5725 -8.1003 -3.7254 -3.8065 -1.2926 -1.3582 0.7029 5.4133 6.5738 8.355 -2.2138 1.8248 -0.0919 -0.2963 -0.7241 2.7418 1.0081 -1.3086 0.8109 -1.3819 -0.3288 -0.8393 0.1494 -0.3938 -0.8718 0.1169 -0.4277 0.5467 0.4059 -0.4738 0.871 -1.4382 1.2832 -1.0349 0.3087 1.7576 1.6698 1.4965 -1.0315 -2.2991 1.7666 0.4299 -1.7761 -2.0502 -1.2069 0.5386 -1.2703 0.4903 -1.3502 -2.4874 2.3304 0.622 -0.0137 -0.144 0.2005 -0.1159 0.1445 1.124 -0.2297 0.6505 -0.676 0.1579 -0.1535 0.9298 -1.2744 -0.2287 0.8922 -1.3119 -0.2679 0.1452 0.0665 0.0312 -0.1341 0.0684 -0.2633 -0.0595 -0.2231 0.6851 -0.944 0.7524 1.7119 0.5434 -0.6488 -1.7031 -0.8641 0.8013 1.824 -2.1337 1.7455 -2.1941 -0.6793 0.1963 -0.3913 -0.3227 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01828F1700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.7299 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.669 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18048595923972179983 100830 39 18336263436724684813 10299344 5 18408604768516467223 106641 1 9871458829435739845 11315181 36 18335423478950060169 11408170 108 17131559315695928766 11524674 6 17988644125251435999 11719270 70 18202283593824951566 12166972 35 18333734645183664380 12236239 1 17418373631421128254 12516196 113 18201719574302860400 12592606 108 18413669127743293255 13533116 47 14261086341535894004 13685833 64 18410576193197372354 13885169 127 18334012770517893933 13914758 101 17418099784665109673 14123256 10 13334735730355064422 14251764 18 18202286904880232913 14251764 46 17967813856314494678 14933364 13 18260547831255015005 15131766 46 17912075368122569444 15183329 4 18260265231044326345 15439362 3 18053939838684818016 15461852 350 18411972595362625295 15510794 2 18113338622603033802 15849732 13 17917993897147644261 18006028 8 18131069324878070712 19301679 30 17916874495980143982 19841028 212 18115866309689120010 20105231 36 16588031203589978403 21236236 1 18272654497964983497 21267235 1 18412829062937767462 21315763 28 18410293613986623301 21365058 27 14129061400541455201 21792934 111 18201991119589697520 21792961 116 18338791213397038740 22224240 67 10303814280488411077 22956985 138 16913996690554445870 23559900 14 18188488098239146465 23622692 88 16988843903951610941 28498 318 18410011018260968318 3004659 81 18187081754833130760 335352 9 18342175587348895645 34797466 226 17240767307064265110 4073 2 17749676310692712282 4098825 35 18187643583178069821 4325135 7 9727633904071849345 59682541 35 11383823879159838846 59755656 215 17676205762381918530 59755656 520 18261105310148562543 6201320 215 16987726675969024321 6691757 9 15482673524298122543 9663363 56 18273208686901798416 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 519.97 25.35 1.88 0.92 4.98 0.4 0.05 -8.73 1.55 -2.08 -0.39 0.67 0.12 0.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1113.655 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 289.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 10 11 13 4 7 8 5 2 14 12 9 3 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 34 1 -0.18 10 0.28 11 0.1 12 -0.15 13 -0.15 14 0.03 15 -0.15 16 -0.15 17 -0.18 18 0.11 19 0.33 2 -0.08 20 0.23 21 0.04 22 -0.15 23 -0.15 24 0.18 25 -0.15 26 0.49 3 -0.56 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.84 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.56 7 0.37 8 0.37 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 3 acceptor 1 4 cation 1 5 acceptor 1 6 acceptor 5 2 5 19 20 21 rings 6 11 12 13 14 15 16 rings 6 20 21 22 23 24 25 rings 6 3 4 7 8 9 10 rings 26 0 0 0 1 1 0 0 1 1