35685 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 8 8 8 7 7 7 7 7 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 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 13 13 13 15 15 15 16 16 16 17 17 17 18 18 19 19 19 12 14 18 36 9 11 15 11 13 16 10 14 17 10 11 12 14 19 10 12 18 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 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 -1.4928 -4.1939 4.5338 0.7918 2.7416 -1.9048 0.5363 -2.8656 -0.5435 -0.6722 1.3999 -1.6276 3.6301 -3.0702 1.4383 3.4161 -1.9908 3.9267 -4.0534 3.1599 4.5658 2.4692 0.9235 1.3945 4.0537 2.6918 4.0389 -1.3837 -3.021 -1.6099 3.0115 4.6057 -3.8287 -4.7558 -4.5304 5.3665 -2.6776 1.1462 -0.9023 -0.771 0.5207 1.4412 1.4437 -0.7773 -0.5412 0.8209 0.4544 -1.4571 1.2077 0.6498 -2.0624 -0.0768 2.8962 0.2947 -1.6097 2.1341 1.4888 -1.9966 -2.7625 -2.412 0.6701 -0.4173 -0.9264 3.2902 3.2378 3.2727 0.0209 0.778 -2.6784 -1.374 -1.3578 -0.6554 0.0007 0.3063 1.0919 -0.3117 -0.5771 0.0103 -0.3019 0.1562 -0.1426 -0.1405 -0.4026 0.0051 0.3844 0.1681 -0.3821 -1.7492 0.0068 1.562 0.316 0.7345 -0.1133 -0.0372 0.279 -1.4161 -2.2343 -2.4975 -1.4563 0.8276 0.1347 -0.9476 2.0962 2.2712 0.2971 -0.49 1.2687 0.6546 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00008B6500000004 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 47.8132 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.635 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18334008428026480235 10319926 262 18270100380541552928 10608611 8 18342741788635095548 10646746 165 18342738494753804144 10967382 1 18338525127551822053 11132069 177 18343024393362128841 11680986 33 18267871579349763822 12236239 1 17821449084549080660 12251169 10 18335412453151904424 12382932 28 18412267246085611507 12553582 1 18265906919912204351 12839892 36 18340192055662325594 13140716 1 18194966468237086745 13380535 76 18412543193429077063 13862211 1 18338232803836504795 14081887 123 18272082799157320841 14178342 30 18337954484937700040 14420673 8 18048590422816186162 15042514 8 18336830883271137379 15196674 1 18410859871112367879 15219456 202 17917717898264610004 15256400 18 18338513015665094986 15536298 74 18271248213955286654 16945 1 18410300224057414549 17349148 13 18335403669400504263 17804303 29 18412263952083228120 1813 80 16950840277281789586 18186145 218 17916876703065793652 19049666 15 17988086569549402348 20510252 161 18272094910981134153 20645477 70 14634588264106635320 2334 1 17834682977677218173 23402539 116 18270952557640052087 23463225 33 18260827116146388732 23557571 272 18129401396035374087 23559900 14 18271818904083081148 23598291 2 17531252729756094196 2748010 2 18193567661839565357 2838139 119 14691189933135565347 43471831 8 18334859398481879915 474 4 16880489356965502580 495365 180 17417524705629163702 5104073 3 18410578409031213369 58807428 26 18337398149597866395 7097593 13 17970050172386320418 7364860 26 18127975200595041206 77492 1 17603589651049694724 81228 2 18338532909768954689 90316 7 18040988527621668092 9709674 26 18342183271088099342 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 348.5 7.77 2.43 1.02 2.35 0.1 -0.03 0 1.91 -1.93 0.01 1.47 -0.03 0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 731.868 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 198.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 4 9 6 7 8 2 10 3 5 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.57 10 0.29 11 0.27 12 0.71 13 0.37 14 0.69 15 0.26 16 0.37 17 0.3 18 0.28 19 0.3 2 -0.57 3 -0.68 36 0.4 4 0.05 5 -0.82 6 -0.42 7 -0.57 8 -0.42 9 -0.24 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 4 4 5 7 11 cation 5 4 7 9 10 11 rings 6 6 8 9 10 12 14 rings 19 0 0 0 0 0 0 0 1 1