3439114 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 53 8 8 7 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 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 14 14 15 16 16 17 15 13 29 13 7 12 24 6 7 8 18 9 10 19 13 20 11 21 22 12 14 11 23 25 15 16 26 17 17 27 28 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 5 6 7 8 18 3 1 6 5 9 10 19 3 1 7 4 5 13 20 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 2.1418 -3.7136 -2.6443 -0.2417 -1.4895 -0.174 -1.3881 -1.8444 1.0753 -0.299 -1.2055 0.9856 -2.6192 2.3402 2.1639 3.5006 3.4119 -2.2772 -0.1791 -1.2809 -1.4332 -2.929 0.2913 -0.2361 -1.4318 2.4278 4.4712 4.3294 -4.5329 -3.2976 -0.859 -2.2525 -1.2119 0.8751 1.6326 -0.6178 1.2463 0.8096 2.802 2.5871 -0.5582 -1.3441 1.4141 -1.2656 0.6886 -0.6486 1.3062 1.9653 -0.7775 0.5508 1.3058 3.7043 -2.2106 3.284 2.461 1.1697 -1.1923 -1.3229 0.744 -0.8709 0.5819 -0.0184 -0.3744 -0.6785 -0.6742 1.0792 -0.4279 0.261 1.2197 -0.0978 -0.235 -0.5323 0.1895 -0.2678 0.102 -1.0133 -1.7235 -1.7552 1.8178 1.2128 0.1812 0.1573 2.0132 -0.8124 -0.344 0.3126 -0.5956 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00347A0A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 49.3563 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 45.954 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 108231 29 18123193673396082410 10967382 1 18337107968443007854 1100329 8 17833834154995896208 12251169 10 18051131389496479930 13140716 1 18411421726155395872 13172582 1 17546445579380512954 14178342 30 18266166241795372408 14617773 55 18271521996703299953 14787075 74 17838047466316006220 15001771 113 18409448068070137564 15099037 8 18265886961040969746 15309172 13 17185874991626280962 15375462 189 18338806731330033411 15442244 35 18050284769838494834 15490181 8 17768814156487245829 15906896 17 17843678868415392501 16945 1 18265617567960029148 19591789 44 16319508821694386132 200 152 18412254060404254590 20510252 161 18342177808327321240 21069387 34 15647317612292196576 21501502 16 18267304223155418686 21524375 3 17337582354752725817 21731228 192 17623017789442059065 22112679 90 18058189352114382049 22445834 79 18192438476346070616 23184049 29 18266455395799548774 2334 1 18410858793117755182 23388829 49 18411423933451944764 23402539 116 18200023083785408854 23419403 2 15595726318676436220 23559900 14 18337938001385799066 23566358 27 18191608366779657374 2748010 2 18339917212061833252 3312278 4 18408886273552615703 34934 24 18270952565623292687 394222 165 17242725631599577640 427121 178 16339245695668814641 43471831 8 18335417968048362834 568465 68 17829339325222395547 589210 1 18194685869449677838 6992083 37 17760927342665109386 7097593 13 18048879585467247602 7364860 26 17766838707907105293 74978 22 18050002191065439806 81228 2 18341057302582735233 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 345.07 5.12 3.48 0.98 1.84 1.03 -0.18 1.95 -0.22 -0.22 -0.61 -0.36 -0.12 -1.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 735.417 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 195.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 4 5 3 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.08 10 -0.29 11 -0.29 12 0.1 13 0.66 14 -0.15 15 0.08 16 -0.15 17 -0.15 2 -0.65 23 0.15 24 0.4 25 0.15 26 0.15 27 0.15 28 0.15 29 0.5 3 -0.57 4 -0.87 6 0.28 7 0.43 8 0.14 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 3 2 3 13 anion 5 5 6 8 10 11 rings 6 4 5 6 7 9 12 rings 6 9 12 14 15 16 17 rings 17 3 0 3 0 0 0 0 1 1