704519 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 7 7 7 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 2 2 3 4 4 5 6 7 7 8 8 9 9 10 11 11 12 12 12 13 13 14 14 15 15 16 17 18 18 18 19 19 20 21 21 21 4 5 6 3 5 6 7 11 8 9 10 15 13 14 10 22 23 19 24 16 17 18 16 25 17 26 20 27 28 29 21 30 31 20 32 33 34 35 36 1 1 1 1 2 2 1 2 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 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 32 33 34 35 36 -1.3747 -0.5055 -1.8782 -1.5764 -0.2207 -2.3978 -2.9143 1.1433 -3.7386 -4.0051 -0.5162 3.7783 1.8005 1.8023 -3.1774 3.1184 3.1202 5.1876 -0.7971 -2.1196 5.2713 -4.5453 -5.0293 0.5284 1.2991 1.3023 -4.1986 3.6193 3.6226 5.7218 5.7197 0.0168 -2.3265 4.7842 6.3179 4.7864 0.7658 2.7786 2.9059 -0.6278 1.4953 1.6954 -1.0667 1.0234 1.2371 -0.0788 -1.5337 0.1098 0.794 0.7965 -2.4386 0.3372 0.3396 -0.3781 -2.9005 -3.351 -1.9033 1.962 -0.4359 -1.279 0.9653 0.9698 -2.8112 0.16 0.1644 0.0167 0.0148 -3.6205 -4.4176 -2.3274 -2.2239 -2.3255 -0.0014 -0.0001 0.0008 -0.0017 -0.0014 0.0004 0.0001 -0.0002 0.0015 0.0014 -0.003 0.0006 1.2079 -1.208 0.0013 1.2084 -1.2077 0.0019 -0.002 0.0007 0.0003 0.0025 0.0023 -0.0051 2.1575 -2.1579 0.0031 2.1565 -2.1554 -0.8713 0.8774 -0.0029 0.0017 0.8848 0.0013 -0.8864 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000AC00700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 61.7617 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 38.13 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18270095986974690520 10616163 171 18410576201835156510 10693767 8 17625801027762934159 10759866 29 18189066454899323700 10967382 1 18410575059510628999 11458722 379 18409448063886167466 11582403 64 16620610725185177360 12236239 1 17748829596618785972 12553582 1 18049730907787880495 12633257 1 17917161553881219536 13140716 1 18268154334833208513 13862211 1 18339643442979287303 14790565 3 18338813225601238033 14866123 147 18411985771726729107 15042514 8 18408891762969375355 15196674 1 18410856590016050342 16752209 62 18334844031288718097 16945 1 18410855473609545893 17804303 29 18341613741223317552 19591789 44 18122908633575657387 19784866 135 18410573994058157098 20028762 73 17985834959326994383 20510252 161 18272088258066529049 20600515 1 18343310261948673188 20905425 154 18270403767634818383 21267235 1 18335990834664513267 21634736 98 18043253637770728780 21781051 124 18043273339213230571 23184049 29 18050283970884497661 2334 1 17762337316299178209 23402539 116 18342450431070460461 23559900 14 18341890810302340072 23598291 2 17749398082858788524 23728640 28 18409731746444432915 2748010 2 17978783833948399549 335352 9 18410856590490551095 350125 39 18121782725305532113 43471831 8 18264487278633429411 465052 167 17897186799860881771 5104073 3 18343018913289776184 559249 180 18043527223087591666 56633871 153 18196946676169271867 59755656 215 18338795607344027719 602551 16 18412259524235540824 6437827 68 18267303119676332446 67856867 119 18188773985113037204 77492 1 17676204684476872096 8809292 202 18342175578901554400 9709674 26 18270674406424423480 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 417.23 8.64 3.32 0.89 8.95 1.31 0 2.93 -0.01 -2.93 0 0.71 -0.15 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 935.617 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 220.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 30 1 0.33 10 -0.18 11 -0.15 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.14 19 -0.15 2 -0.34 20 -0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.34 32 0.15 33 0.15 4 -0.02 5 0.13 6 0.14 7 0.03 8 0.05 9 -0.11 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 2012.05.21 7 1 21 hydrophobe 3 1 2 5 cation 3 1 3 6 cation 5 1 2 3 5 6 rings 6 1 4 6 7 9 10 rings 6 4 7 11 15 19 20 rings 6 8 12 13 14 16 17 rings 21 0 0 0 0 0 0 0 1 1