5346600 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 8 8 8 8 7 7 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 2 3 3 4 5 5 5 6 7 7 7 8 9 9 11 11 12 12 13 13 14 14 14 15 15 16 17 17 18 19 19 20 20 22 16 22 10 21 34 21 6 9 10 8 8 10 11 14 12 13 16 23 15 24 17 25 26 27 28 18 21 19 18 29 30 20 31 22 32 33 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 7 8 10 11 23 16 2 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 -4.4586 -1.3533 5.1216 6.2741 0.322 0.354 -1.8184 -0.885 1.4656 -0.9769 -3.1491 2.7314 1.365 -1.3002 3.8818 -4.0405 2.5154 3.7737 -4.4854 -5.2899 5.1939 -5.2411 -3.665 2.8044 0.4464 -1.8861 -0.4186 -1.9032 2.4332 4.6576 -4.2842 -5.8363 -5.6836 6.0116 -0.4972 -1.1968 1.5072 -0.452 0.4969 1.8896 1.1721 2.2983 -0.2866 -0.0406 1.1988 0.31 -1.6824 3.7295 -0.4789 0.0218 -2.4714 -1.8696 -0.601 -1.6506 0.1477 -1.5448 2.1557 1.3942 -2.2478 3.9415 4.3762 3.9423 -3.5546 -2.5022 -0.3675 -2.3921 -2.1068 1.9199 -1.1178 0.0255 -0.0218 -0.0186 0.0105 0.0045 0.0172 0.01 0.0084 0.0188 0.0217 -0.0017 0.0147 0.0062 -0.0055 0.029 0.011 0.0008 1.1271 0.6229 -0.0152 -0.7476 0.0144 -0.0066 0.0228 -0.8921 0.0145 0.893 0.016 -0.0018 2.1629 1.1877 -1.5571 -0.0289 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051952800000009 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.8866 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.732 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18259984885892109334 10366900 7 18335144189520879488 10447042 23 18335129886768567742 10670039 82 18261972756329871948 11045515 52 18114180817939107461 11806522 49 18407761425838803572 11963148 33 18409160047939022522 12166972 35 17749112201488374796 12236239 1 17846784026611700059 12403260 363 18334294220051867872 12516196 113 18411418436400104115 12553582 1 18341035398307749359 12596602 18 17131836503271436467 12788726 201 18334570213853659515 13544653 18 18335145275999905261 13740256 8 18336549421194814979 13862211 1 18410571807766841714 14767858 380 18335429023088318652 14787075 74 18334296491445826962 14840074 17 18060136574211151535 15183329 4 9223235139436558834 15196674 1 18338798909899337490 15352361 1 18410012148222579843 15927050 60 17548982612336416996 17349148 13 17894920615584439020 17492 89 18266740169406438990 1813 80 18271823327852007613 19489759 90 15791727499258949343 200 152 18334856112973738439 20286276 3 18052263886404835638 21049683 271 18190187977881810573 21267235 1 18410864273459348342 21641784 216 18114759160854773644 221490 88 18196657289783089238 23402539 116 18408038490031885325 23558518 356 18044951072917079232 23559900 14 17979910511017794258 283562 15 18336264535892726281 314194 84 18341332283774836947 335352 9 18410571791620733413 3737641 26 18058179344571745511 4325135 7 18411699889506495526 474229 33 18410292519097445674 5104073 3 18268708308146537786 5283173 99 17895184464084315941 5486654 2 18409735083897759406 59755656 215 18408609150143251710 6913067 236 17894620466174302244 7495541 125 17917422125689904824 9709674 26 18265903453815736498 9862886 166 17241054313532046451 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 419.31 12.62 2.86 0.74 3.86 1.98 0.01 -5.43 -0.03 -0.82 -0.01 -0.73 -0.15 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 926.443 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 225.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 9 32 28 20 24 6 8 19 23 27 31 13 14 22 1 21 25 4 15 7 30 11 26 17 29 2 3 18 5 16 12 10 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 31 1 -0.28 10 0.62 11 -0.11 12 -0.15 13 -0.15 14 0.06 15 0.09 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.63 22 -0.01 23 0.15 24 0.15 25 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 34 0.5 4 -0.57 5 -0.11 6 -0.51 7 0.03 8 0.37 9 0.12 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 3 3 4 21 anion 5 1 16 19 20 22 rings 5 5 6 7 8 10 rings 6 9 12 13 15 17 18 rings 22 0 0 0 1 1 0 0 1 1