65029 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 8 8 8 8 8 8 8 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 2 2 3 3 4 4 5 6 6 7 8 8 8 9 10 10 11 12 12 13 13 14 15 15 16 17 17 19 21 21 21 11 12 9 17 16 29 18 30 14 20 31 20 9 11 13 10 12 14 15 22 23 16 20 19 18 24 18 19 21 25 26 27 28 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 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 23 24 25 26 27 28 29 30 31 0.1539 -1.4121 3.6675 4.577 -4.0418 0.8584 0.8318 0.4765 -0.9692 -1.7686 0.9615 -1.2423 1.3954 -3.2353 2.3374 2.7693 -2.7766 3.2399 -3.6893 1.0077 -3.1413 -1.778 -1.4248 2.6982 -4.7554 -4.2254 -2.7402 -2.7224 4.5657 4.7138 0.5951 2.7955 -1.1456 -1.4543 1.1401 1.9213 -2.6532 -2.7071 0.3803 0.1586 1.2286 1.6932 2.6263 -0.678 1.0014 1.9412 -0.4272 -1.3831 0.8812 -0.4042 -2.0857 -2.8297 3.2642 3.0301 2.9656 -0.598 -2.9829 -3.2645 -3.3771 -1.0809 2.1018 -3.5961 0.1434 0.0905 -0.0877 0.0526 -0.1398 1.0913 -1.1809 0.0063 0.0164 -0.059 0.0665 -0.1425 -0.0455 -0.0652 0.0892 -0.0335 0.0933 0.0352 0.0213 -0.1335 0.1815 0.5694 -1.1451 0.1469 0.0224 0.1804 1.1026 -0.669 -0.0688 0.1028 1.0276 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000FE0500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.4006 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.939 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17041479987033022838 10608611 8 18410572868676472397 10616163 171 18411140268189424285 10863032 1 18412262843744178432 10967382 1 18410856563966437857 1100329 8 17114665112279064256 11132069 177 18410289207461213928 11578080 2 16663730225610123878 12382932 28 18411420579330231091 12553582 1 18338513024138809513 13140716 1 18411412921234990824 14178342 30 18411410730902052641 14223421 5 18266460914520852519 14251745 187 18411132562833498784 14790565 3 18194128631972273436 15196674 1 18410573976566804292 15536298 74 18342738498969494188 16945 1 18267024959712260616 19107657 46 18410573989636517525 19591789 44 18267585899895086188 20028762 73 17697603551481285543 20645477 70 18269269076151135653 20905425 154 18340488855034264942 21267235 1 18338244854870613483 21421861 104 17897724262613179400 21501502 16 18409727352861330139 221490 88 18337398243865561402 2334 1 18267022941072350253 23402539 116 18340480175300940084 23463225 33 18409166627600994724 23559900 14 18340765945397810412 238 59 17685168887109348117 2748010 2 18339359780967333261 2871803 45 18337383967700374071 335352 9 18266458702591667893 34934 24 18410849928616641869 350125 39 18194406816845286081 5104073 3 18411418401512800456 7364860 26 18198061383010558270 8809292 202 18335143055153738171 9709674 26 18341334388166439455 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 391.08 6.57 3.41 0.69 0.35 0.64 0.01 -0.29 -0.06 -0.88 0.02 0.05 0.26 0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 875.463 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 204.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.36 10 -0.12 11 0.08 12 0.42 13 0.09 14 0.54 15 -0.15 16 0.08 17 -0.06 18 0.08 19 -0.14 2 -0.15 20 0.63 21 0.14 24 0.15 25 0.15 29 0.45 3 -0.53 30 0.45 31 0.5 4 -0.53 5 -0.57 6 -0.65 7 -0.57 8 0.03 9 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 6 7 20 anion 6 1 8 9 10 11 12 rings 6 2 9 10 14 17 19 rings 6 8 11 13 15 16 18 rings 21 0 0 0 0 0 0 0 1 48