70222393 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 17 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 12 13 14 14 14 11 13 6 8 18 5 13 19 6 7 15 16 17 8 9 10 11 20 12 21 12 22 14 23 24 25 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 5 4 6 7 15 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 -3.5303 3.7348 -0.1181 1.8113 0.9702 1.058 -0.4826 -1.0524 -1.2254 -2.3744 -2.5676 -3.137 3.1286 3.785 1.2463 1.9793 1.0186 -0.3991 1.4304 -0.7661 -2.8174 -4.18 3.1288 4.7192 4.0006 2.4486 0.4938 -2.3153 0.3258 -0.3298 -1.8729 -0.1011 -1.2841 1.0608 -1.3159 1.0273 -0.1515 0.6834 1.331 -0.0053 -2.216 -2.3154 -3.284 0.4988 1.9695 -2.2206 -0.1708 2.094 1.8077 0.5701 0.2117 0.9462 -0.2392 -0.3558 0.612 0.5044 0.3304 -0.1498 0.4557 -0.5576 0.0743 -0.4328 -0.1049 -1.2947 1.6214 0.0219 1.508 -0.2999 -1.2824 0.8317 -0.9609 -0.7404 -1.7231 -0.9854 -2.0496 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042F823900000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 41.3724 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.537 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 228 18264772047538884688 11206711 2 18271798073164504645 12173636 292 18339358677234546124 12346645 44 18410009922975612537 12491281 212 18334018314951362456 13380535 21 18342183207000803547 14123255 52 18339924805675158913 14614273 12 18261944176968435949 14897335 6 18339917109066851561 15669948 3 18194963165639435502 15775835 57 18408606933079874428 16945 1 18268706276294923947 1741750 31 18271806774715784721 18186145 218 17775292672540662216 19107657 9 18333736814326401284 20510252 161 18199190761603462696 20645476 183 17969788660364912014 20645477 56 18270970162515825824 20653085 51 18335433365099696706 20671657 1 18053666867410088563 21501502 16 18267857303379449867 21524375 3 18334571330539907106 23402539 116 18199173143795398446 23552423 10 18194957449011876467 23559900 14 17988924462493562872 2748010 2 18340775836206716551 305870 269 18334574594852409970 474 4 18040719134324170200 53812653 8 18411416237129097587 57096353 35 18341882013860846887 7364860 26 18055631716169308334 77492 1 17968365836330624544 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 274.15 6.38 2.27 0.9 3.12 0.21 0.08 -4.46 0.85 -1.12 0.1 0.53 -0.13 -0.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 573.756 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 157.3 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 2 4 5 3 6 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.18 10 -0.15 11 0.18 12 -0.15 13 0.57 14 0.06 18 0.4 19 0.37 2 -0.57 20 0.15 21 0.15 22 0.15 3 -0.87 4 -0.73 5 0.44 6 0.37 7 -0.14 8 0.1 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 5 3 5 6 7 8 rings 6 7 8 9 10 11 12 rings 14 1 0 1 0 0 0 0 1 2