22630682 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 16 8 8 8 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 26 2 3 4 11 58 6 7 8 9 11 10 12 14 27 28 15 29 30 16 31 32 13 13 17 18 19 20 33 21 22 34 23 24 35 25 36 26 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 26 56 57 1 2 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 -2.8583 -2.9133 -3.2268 -3.5483 0.4964 -0.8348 1.5145 0.8349 -1.9126 2.9365 -1.153 1.2125 -0.1411 0.9289 -2.8147 3.5838 2.2242 -0.4431 1.333 -0.3909 -3.9136 -2.0127 5.0086 3.6089 1.9061 0.5749 0.1811 1.7875 -1.5483 -2.4962 3.0336 3.5537 1.6959 -3.4145 3.0082 3.279 -1.3813 0.5919 2.2989 1.4282 -1.1961 -0.6974 -0.2564 -4.571 -4.5338 -3.4888 -2.6777 -1.3057 -1.4515 5.6407 5.0063 5.4697 4.2228 2.6087 4.0663 2.6976 0.3336 -3.8156 -1.2674 -2.7215 -1.4676 -0.3022 0.9446 0.539 -0.0042 2.4008 1.5737 0.474 -0.8172 -1.3735 -1.7861 3.1103 1.4251 0.5821 -2.3425 -3.1554 4.5745 3.036 2.4907 1.5287 1.1283 -0.7667 -3.6988 -4.1045 2.9468 2.5474 2.5936 1.6178 1.4335 -0.1613 2.6254 0.5456 1.2769 -2.1056 -3.6261 5.118 4.6468 5.0808 3.5909 2.0111 3.5133 2.391 2.3992 3.5004 1.4961 0.6996 2.468 0.4636 2.1146 1.2359 -1.5056 -1.1634 -0.6375 -4.4389 -5.1637 -3.102 -0.1625 -0.8977 1.2258 -0.9952 -0.1375 -0.1165 -0.2354 -0.0542 -0.0106 -0.2525 -0.1934 -0.3137 -0.2924 -1.4248 1.236 1.1461 -0.4129 -0.3709 -1.235 -2.1968 1.2224 2.5358 1.0252 1.8695 -0.4898 -0.4688 0.6332 0.4651 0.0679 -0.9353 -0.7699 -0.8989 -2.0403 1.3128 1.7691 -0.4788 -0.1385 -0.639 -0.7242 -2.2014 -1.7092 -2.4154 -3.1762 2.0933 0.3242 1.2398 3.4059 2.6379 2.584 0.4265 0.5494 2.0126 1.348 2.0584 2.8586 -0.5646 -0.4815 -1.0129 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0159511A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 109.0542 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 45.752 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18198914621704432536 10967382 1 18051699845255479567 1100329 8 17978505669948459914 11578080 2 16978385130131307337 12156800 1 13568166704539288757 12403259 327 17024053521942975785 12553582 1 18190471466881022229 12788726 201 17911810376643738812 13140716 1 18267869376121348354 133893 2 17460892918662526165 13965767 371 18266457603465532552 14142880 1 18341600508534807365 14178342 30 18413393120248978731 14223421 5 18195519286463097670 14787075 74 17559379456453717352 14790565 3 18337973267220504564 14943834 7 17542782457756055028 14955137 171 18047228282158571300 16945 1 18341336711511566391 20510252 161 18058727034695865762 20600515 1 18198338666516016924 20691752 17 18263085413924203202 20739085 24 18336843991236582866 20775438 99 17329376772768387359 2334 1 18411986831892372702 23419403 2 16690979452414352655 2748010 2 16753535981334502598 283562 15 18200302350890758531 3380486 145 18262233301150584005 352729 6 18052261992108207750 394222 165 17609490888780360801 59554788 191 18190446332959220589 59554788 62 18263922150831252925 81228 2 17247817147219067308 90316 7 18116133529157087032 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 521.31 6.21 5.43 1.68 0.79 0.09 0.52 0.94 3.53 1.11 -2.86 -0.48 1.33 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1082.278 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 301.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 2 4 6 5 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 1.49 10 0.14 11 -0.01 17 -0.15 18 -0.15 2 -0.68 25 -0.15 26 -0.15 3 -0.65 36 0.15 37 0.15 4 -0.65 5 -0.14 56 0.15 57 0.15 58 0.5 6 -0.14 7 -0.14 8 0.14 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 14 19 20 hydrophobe 3 15 21 22 hydrophobe 3 16 23 24 hydrophobe 4 1 2 3 4 anion 6 12 13 17 18 25 26 rings 6 5 6 7 11 12 13 rings 26 0 0 0 0 0 0 0 1 1