131195 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 17 8 8 7 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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 15 15 16 16 17 17 18 18 20 20 20 19 14 20 14 5 6 13 7 10 21 9 11 22 8 14 23 9 12 24 25 26 11 27 28 29 30 15 16 31 32 33 17 34 18 35 19 36 19 37 38 39 40 1 1 1 2 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 1 1 1 1 2 1 2 1 1 1 1 1 1 5 4 7 10 21 1 1 6 4 9 11 22 3 1 7 5 8 14 23 3 1 8 7 9 12 24 3 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 5.7656 -0.883 0.0355 -2.8504 -2.459 -2.4731 -0.9139 -0.193 -0.9374 -2.929 -2.9262 1.3111 -4.2676 -0.5218 2.1329 1.8607 3.5115 3.2393 4.0647 -0.567 -2.918 -2.9326 -0.6042 -0.2957 -0.6016 -0.7046 -2.2906 -3.9476 -3.9419 -2.2771 -4.4966 -4.5054 -4.9413 1.7138 1.2578 4.1424 3.6565 -0.9012 -1.0925 0.5142 0.025 -1.8823 -2.165 -0.2126 0.073 1.0246 -0.0416 0.9097 0.9739 1.5154 2.15 0.6855 -0.5373 -1.4819 1.2094 -0.0419 1.0049 -0.2465 0.2768 -3.2392 -0.6238 1.1063 0.2236 1.9235 1.8644 0.1207 2.0642 1.5295 2.4772 3.0302 -1.457 -0.733 0.2477 1.7766 -0.4814 1.4183 -0.819 -3.4282 -3.9227 -3.3991 -0.2178 -0.4241 1.6766 -0.4556 0.9391 -1.1598 1.0292 0.0338 -1.3248 1.1694 -0.224 -0.0292 -0.5946 0.8282 0.9661 -1.0826 0.9078 -1.1409 -0.1457 -0.751 1.6509 -2.1514 2.0498 0.45 -1.8723 -1.9698 1.8693 1.5751 -0.4766 -0.2731 -0.0451 -1.6459 -0.2363 1.7928 -1.8684 1.6905 -1.9654 -1.7745 -0.0774 -0.6994 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002007B00000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 58.5332 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 17703515380926849877 11315181 36 18411704318409029152 11370993 70 18131631192573625518 12236239 1 16370723738472078524 12500047 106 18412262844239914246 13004483 165 17697587054775210366 13538477 17 17023468671718618264 13581323 91 18186518830285743472 15042514 8 18192998334029189931 15209289 33 18342744009175275169 15309172 13 18040438771770479897 15375358 24 18059859459222351108 15775835 57 18334573508098856169 16752209 62 17895184502448825444 16945 1 18340777051829803527 18186145 218 18201158758695094312 19930381 70 17912935989247488630 200 152 15482672368824883284 20645476 183 17022902380117220946 21524375 3 18334577927641575667 23402539 116 18343858926835028269 23419403 2 17255177346901198171 23557571 272 17979906439124774578 23559900 14 18200305666932526408 25 1 18198911318204538816 257057 1 17404013120531049879 3380486 145 17624700445991111307 465052 167 16952281891332962329 5845 1 8862941667235635491 59755656 215 18412827954382765063 69090 78 18271804661328091839 7364860 26 17980196383782234799 74978 22 18339924930408318264 81228 2 17974848672588572739 90525 40 17458061556124837932 9709674 26 17917436457848234382 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 396.74 7.96 2.25 1.36 8.46 1.83 -0.11 -2.04 0.89 -1.42 -0.08 -0.23 0.06 0.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 840.822 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 223.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 16 20 12 17 8 6 15 18 22 9 7 11 14 10 5 21 23 19 2 13 4 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.18 12 -0.14 13 0.27 14 0.66 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.18 2 -0.43 20 0.28 3 -0.57 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.81 5 0.27 6 0.27 7 0.06 8 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 3 acceptor 1 4 cation 6 12 15 16 17 18 19 rings 8 4 5 6 7 8 9 10 11 rings 20 4 1 3 0 0 0 0 1 1