53301238 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 2 2 3 4 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 11 11 12 14 14 16 16 16 17 17 18 18 19 19 20 20 21 21 23 23 24 24 26 26 26 27 27 28 28 29 29 29 30 30 31 31 32 33 33 33 22 13 26 13 15 25 33 8 15 16 8 9 11 13 10 34 12 35 36 12 17 14 19 18 15 20 24 37 38 21 39 22 40 23 41 25 42 22 43 25 44 27 28 29 45 46 30 47 31 48 49 50 51 32 52 32 53 54 55 56 57 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 7 8 11 9 13 2 1 8 6 7 10 34 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 -4.3651 1.4862 0.94 0.1778 -3.5142 0.6358 -0.3706 0.219 -1.2196 -0.8972 -1.1935 -1.7048 0.7474 -1.0651 -0.0458 1.785 -1.1528 -2.7734 -2.0846 -1.8529 -2.2371 -3.0411 -2.864 3.0764 -2.7555 2.5885 3.5686 3.7839 3.3027 4.7684 4.9837 5.476 -4.402 1.0754 -0.6304 -2.0618 1.6646 1.8062 -0.5304 -3.3827 -2.1796 -1.7655 -2.4441 -3.5289 2.217 3.2786 3.0296 3.4181 4.1536 3.6623 2.6191 5.1519 5.5345 6.4101 -5.1647 -3.8561 -4.9262 -4.7988 -0.9629 1.2815 1.7765 4.2638 -0.0923 -0.285 -0.9975 -1.4068 -1.9449 0.9382 -2.1859 0.1306 1.5405 1.0827 -0.4962 -2.5862 -3.0656 1.5185 2.6531 -3.4649 -3.7039 2.6249 0.0161 3.1855 -0.7101 1.2598 -0.7519 -2.0146 1.7355 -0.2764 0.9674 4.7695 -1.6258 -2.0758 -1.037 -0.117 -1.5891 -2.4209 -3.2456 1.1172 3.1241 -3.9678 2.9967 -0.2814 -0.0032 1.8685 -1.7256 -1.8576 -2.4667 -2.7359 2.7038 -0.8747 1.3376 4.0317 5.1422 5.625 -0.8417 2.3088 2.3341 -2.5623 -0.3529 -1.2703 1.0464 -0.2078 1.7255 -0.5769 0.6663 0.5405 1.9661 -0.5951 -1.5718 -2.0733 -1.7787 0.4846 1.5892 -0.9342 -1.8505 -0.7265 1.2493 -1.504 -0.0167 3.1857 -1.8996 -0.5793 3.4688 -1.3706 -0.0504 -0.446 0.6434 0.0635 2.3625 2.3154 -3.0958 -2.1633 -2.6513 1.3647 2.5952 -1.9107 -2.7924 2.0213 4.1231 2.7124 -2.6203 -0.2657 4.1374 2.5386 3.9288 -1.6788 0.6696 -0.0339 0.9145 1.5167 0.2049 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032D4FF600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.4114 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.903 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10764073 3 16126999440991751979 10816530 23 18341056233637175004 11115154 58 18119803866954700559 11421498 54 18263926712366550994 11578080 2 17702672196973540216 11582403 64 17898032164539687528 11720765 8 17764870587032075189 12035759 4 17967806188922327511 12156800 1 18270662243129918675 12422481 6 17761825819890479131 12788726 201 18336537313407993371 13004483 165 18127134305832394030 133893 2 16516507963940203882 13911987 19 16681807214509829567 13955234 65 17404036820788343141 14028597 1 17823137980894505323 15219462 58 17839418415639724130 15420108 30 18116436925436178837 15664445 248 17547842414103378136 16090146 7 17829291784614803639 17980427 26 8756967455100495105 1813 80 17910384318747906851 20600515 1 17465924361254168560 20691752 17 17698993304509200478 21304303 282 18340474574547444679 23419403 2 16702024235287930307 376196 1 17754754731658289017 513532 50 16962920950406435119 57527358 35 18412258459584674794 59444896 2 18042105593260408531 6086070 43 18049989293954845127 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 652.54 8.24 5.64 2.93 8.21 2.63 2.03 -0.54 -1.64 -12.54 -0.85 2.65 -1.02 -2.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1438.11 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 353.6 Conformer RMSD 7 2011.04.04 1 Diverse Conformer ID List 6 2012.02.08 1 16 13 21 18 20 22 6 17 19 11 7 12 14 15 5 10 2 4 8 9 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.18 10 -0.14 11 -0.14 12 -0.14 13 0.66 14 0.09 15 0.54 16 0.44 17 -0.15 18 -0.15 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 0.18 23 -0.15 24 -0.14 25 0.08 26 0.28 27 -0.15 28 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.28 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 47 0.15 48 0.15 5 -0.36 52 0.15 53 0.15 54 0.15 6 -0.66 7 0.2 8 0.44 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 7 8 9 10 12 rings 6 10 12 17 18 21 22 rings 6 11 14 19 20 23 25 rings 6 24 27 28 30 31 32 rings 6 6 7 8 11 14 15 rings 33 2 2 0 0 0 0 0 1 1