6829043 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 17 17 8 7 7 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 2 3 4 4 4 5 6 6 7 7 8 8 8 9 10 10 11 12 12 12 13 13 13 14 14 15 16 16 17 18 19 17 18 15 5 6 26 14 7 9 10 12 9 11 13 20 11 21 22 23 24 25 27 28 29 15 16 17 18 30 19 19 31 1 1 2 1 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 5 -1 4 14 15 16 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 5.0575 3.5765 2.1359 -0.6753 0.1989 -2.0255 -2.9407 -3.8032 -2.4649 -4.2789 -4.71 -2.5065 -4.2649 1.4038 2.4601 1.8053 3.8412 3.0861 4.1045 -1.7799 -4.999 -5.7558 -1.704 -2.1605 -3.3262 -0.4272 -4.4732 -3.505 -5.175 1.0876 5.1169 -2.0489 3.0826 -2.3899 0.5036 -0.5205 0.2907 1.3492 -1.2296 -1.0001 1.1195 -0.1697 2.7402 -2.608 -0.1673 -1.2429 1.217 -0.8377 1.4679 0.4436 -1.8448 1.9335 -0.3354 3.0639 2.7978 3.4587 1.3919 -3.1665 -3.146 -2.5885 2.0272 0.7469 0.1057 0.7273 -0.5316 -0.5711 -0.581 -0.2517 -0.2416 0.3815 0.0618 0.0782 0.3898 -0.5716 0.7147 -0.2797 -0.2635 0.0468 0.0809 0.3438 0.3615 0.0614 0.0885 0.6352 0.0997 -1.609 -0.4612 -0.9887 -0.2032 1.2915 1.3237 0.0708 0.6155 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 006833F300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.4201 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.379 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18261964028038213546 10608611 8 18411133610884964789 1100329 8 16393242487832373970 11045977 3 18409166597483346247 11405975 8 18411702058522833473 11552529 35 17916587682327669499 12403259 226 18409726270382333192 12507557 5 18272366439034912432 12507560 40 18411416211074437788 12633257 1 18341339881476843561 12916754 54 18411703196794694209 13167823 11 18408884052965106283 13583140 156 18338790113853723703 13675066 3 18202273689608514090 14341114 176 18409453565723345456 14420673 8 18192997015395245138 14866123 147 16324286611955097762 15196674 1 18410293626866243955 17492 89 18408886273495009274 17844677 252 18413396422968286816 1813 80 17022903479892671069 18785283 64 18336541729299005256 19050596 39 18411702088592794511 20645477 56 18189335680698306285 20681677 274 18409728465036437321 20681677 76 18410283727156959661 21033648 29 17129558186566951682 21065198 57 18410573963829686425 21065199 12 18410572915783845801 21065201 7 17822004302859749185 21267235 1 18410864221888092310 221490 88 18411140234130320794 23402539 116 18411693263168276621 23559900 14 18410569552755822745 26918003 58 18341892957099978067 3286 77 18334574638171101286 350125 39 18410858785002860052 3545911 37 18410013213089554757 4214541 1 18337673014398199469 49207404 50 18339359789820875728 5104073 3 18411419522594184169 5283173 99 18115570601153223989 5924683 9 18343017835511921167 7495541 125 18407762530331272310 77779 3 18410293622634677665 7808743 9 17692243463072590512 9709674 26 18340208492633737343 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 378.92 11.26 3.08 0.77 0.72 0.74 -0.03 -2.64 -2.02 -1.02 -0.29 0.04 0.05 1.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 789.778 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 217.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 2 3 5 7 9 8 10 4 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 25 1 -0.14 10 -0.15 11 -0.15 12 0.14 13 0.14 14 0.44 15 0.56 16 -0.14 17 0.15 18 0.14 19 -0.15 2 -0.14 20 0.15 21 0.15 22 0.15 26 0.4 3 -0.57 30 0.15 31 0.15 4 -0.46 5 -0.49 6 0.1 7 -0.14 8 -0.14 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 5 1 3 acceptor 1 4 donor 1 5 acceptor 6 14 15 16 17 18 19 rings 6 6 7 8 9 10 11 rings 19 0 0 0 1 0 1 0 1 1