46312079 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 9 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 6 6 7 7 8 8 9 10 10 11 12 12 13 13 14 9 5 13 15 5 6 7 8 9 16 10 17 12 18 11 11 19 20 14 21 14 15 22 1 1 2 3 1 2 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 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 3.604 -1.2169 -4.0206 0.9998 -0.4145 1.6329 1.7297 -0.8746 2.9958 3.0926 3.7256 -2.2466 -2.5444 -3.1043 -3.3583 1.0816 1.2544 -0.2021 3.6608 4.7866 -2.6466 -4.1764 1.8761 0.4338 2.2741 -0.3691 -0.6089 0.6575 -1.1627 -1.8298 0.8908 -0.9296 0.0972 -1.9906 0.2403 -0.9406 1.3615 1.2847 -1.9643 -2.6456 -1.5465 0.2791 -2.9319 -1.0575 -1.1016 0.2088 0.654 0.0877 -0.1016 -0.613 0.9729 -0.5683 -0.4287 1.157 0.4565 -0.7269 0.0421 -0.4181 0.3794 -1.3096 1.5334 -0.8132 1.8471 0.6 -1.0915 -0.5392 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.07.16 02C2AA8F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 37.3716 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 10465860 228 18267869380305227459 10980938 120 18113614590946068732 12173636 292 18271517684677558367 122479 349 18337395946295175241 12251169 10 18188770539820537721 12491281 212 18335704978588883250 12500047 106 17988634186263959050 12932764 1 16845288384157833086 13583140 156 17386287567773841441 14144814 61 18335414690423781026 14897335 6 18199744765657055191 15442244 35 18336257943107416122 15669948 3 18271802492464683015 15775835 57 18408608058377058777 16752209 62 18130212848459779207 16945 1 18129935805852329647 1741750 31 18130509639379109409 17844478 74 16008743580910741862 18186145 218 17967810552962638526 19422 9 18334852840019086226 201361 129 18260548931093573378 20233049 118 18131626755967244160 20279233 1 16271923826680914806 20510252 161 18059859497560701843 20645477 56 18131353011926209257 20711983 171 18342176669685948278 21501502 16 18408316709354898166 21524375 3 18269830931162111735 2255824 54 17967525784120766426 23048698 100 17967805076610317271 23402539 116 17774428413372461716 23557571 272 17774718766188881416 23559900 14 17775567508030689386 23598291 2 18335134306479637574 474 4 17677615444063764812 5104073 3 18335133202841516946 57096353 35 18191862546864636470 6049 1 16988282113291187074 633830 44 18113911489313850518 7097593 13 18189602852890667506 7615 1 18263063535360537518 77492 1 18334568070812866050 7832392 63 18410575089301184476 88987 49 18060129972772700318 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 291.46 7.25 2.03 0.97 0.2 0.24 0.04 3.26 0.59 -1.53 -0.17 0.53 0 -1.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 636.368 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 158.1 Conformer RMSD 7 2010.07.16 0.4 Diverse Conformer ID List 6 2012.02.08 1 6 3 2 4 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.19 10 -0.15 11 -0.15 12 -0.15 13 0.38 14 -0.15 15 0.48 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.62 20 0.15 21 0.15 22 0.15 3 -0.56 5 0.31 6 -0.15 7 -0.15 8 -0.15 9 0.19 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 3 acceptor 6 2 5 8 12 13 14 rings 6 4 6 7 9 10 11 rings 15 0 0 0 0 0 0 0 1 1