8273177 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 16 8 7 7 7 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 1 1 2 2 3 3 3 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 14 15 15 16 16 17 18 19 20 20 21 21 22 22 23 16 18 12 41 6 7 11 17 18 24 9 10 12 25 26 13 14 15 13 27 14 28 29 30 31 32 33 34 35 19 36 17 20 21 19 24 22 37 23 38 23 39 40 1 1 1 1 1 1 1 1 2 3 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 15 8 36 19 18 24 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 3.582 -7.2247 -5.3504 3.0827 0.2163 -3.9447 -6.1823 -1.1802 -3.1618 -3.337 -5.9816 -6.4379 -1.7716 -1.9466 0.2856 4.9298 4.4631 2.523 1.1327 6.3013 5.4045 7.2117 6.7713 0.6147 -7.1456 -5.7573 -3.5953 -3.8896 -5.5387 -5.9048 -7.0489 -5.5261 -6.9955 -1.1724 -1.4845 0.6778 6.6524 5.0713 8.2778 7.4941 -7.3872 -1.5681 1.4593 -0.113 0.9196 -2.4001 -0.0109 0.8755 0.1899 -0.6909 0.7702 -1.2153 0.4648 -0.59 0.8711 0.2963 -0.5134 0.7826 -0.2465 -0.4923 -0.8115 1.8153 0.2286 1.5256 -1.5468 0.9662 1.886 -1.3002 1.3361 -2.1763 -1.0868 -1.2786 0.3218 -0.4783 -1.1224 1.4862 1.0966 -1.8218 2.832 0.0194 2.3217 1.1517 0.3716 2.0148 -0.7261 -0.0907 1.705 -0.6755 -0.0689 -0.5761 -1.6086 0.3077 -1.4241 1.3713 -1.5585 0.3577 -0.5233 0.1615 -0.0774 0.133 0.1909 0.205 -0.2796 0.0017 -0.2376 1.0265 -0.5886 -0.1264 -2.396 1.0481 -1.1388 -2.509 -1.1825 1.9553 1.4022 -2.2925 1.1255 -1.15 0.3913 -0.4674 0.0313 -0.3935 2.9228 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 007E3D1900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.5553 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.668 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 16515685581009263172 10299344 5 18201718461552792423 10595046 47 18342735208992812646 106641 1 14346080854369860412 11315181 36 18201435909509714925 11646440 116 17748829618135996356 11796584 16 16056874763084281606 12091667 2 17967246491018713941 12236239 1 18343579650807499285 12516196 113 10737284645506806758 12730499 353 17821445738695964034 13533116 47 18336259060305419418 13631057 29 18263638645226931519 14251764 18 18060136549079507831 14849402 71 18337115686436558837 14856354 85 17703790358240547271 15183329 4 16558755606756620905 15419008 47 16515678952999377644 1577012 14 18201999923665719580 17093844 174 16343698842457743839 18006028 8 11312058755499781322 21033648 29 17458886220385695692 21033650 10 17844274890239458904 21236236 1 18041560363836142131 21521721 280 18260832609309314480 220451 1 18273210893750364015 22224240 67 17749109997943174923 23081809 10 18059848463599742911 23522609 53 18129962159640198529 23536379 177 17846495937527668086 23559900 14 18264762332439139504 23569943 247 18124317095846436418 29717793 49 17846782910600510108 3178227 256 17603592923598678384 335352 9 18260830398498668934 34797466 226 16199870678709884000 3545911 37 17822007614791224190 397830 11 16299242365578359141 4073 2 18114744945061441474 4258327 124 16879086298613050812 4340502 62 17894914023026242506 5265222 85 16701167750332114382 5758199 1 18334859424045318858 59682541 35 17458352978314638217 59755656 520 18260260875874121926 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 476.95 20.48 1.65 1.35 1.6 0.29 0.18 -6.72 1.94 -0.97 0.45 2.63 0.27 -2.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1018.857 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 265.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 11 27 17 6 24 15 2 22 23 21 4 25 18 28 26 3 8 12 10 7 20 13 16 19 14 5 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.08 10 -0.15 11 0.37 12 0.28 13 -0.15 14 -0.15 15 -0.18 16 0.04 17 0.23 18 0.33 19 0.11 2 -0.68 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.49 27 0.15 28 0.15 3 -0.84 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.4 5 -0.56 6 0.1 7 0.37 8 0.03 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 2 donor 1 3 cation 1 4 acceptor 1 5 acceptor 5 1 4 16 17 18 rings 6 16 17 20 21 22 23 rings 6 6 8 9 10 13 14 rings 24 0 0 0 1 1 0 0 1 1