6015748 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 58 59 60 61 62 63 64 65 66 8 8 8 7 7 7 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 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 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 18 18 19 20 20 21 21 22 22 23 24 26 26 27 27 27 28 28 29 29 29 30 30 31 31 31 32 32 33 33 34 34 35 35 36 15 27 23 29 25 31 8 9 12 10 11 13 12 19 17 19 10 37 38 11 39 40 41 42 43 44 14 15 16 17 18 20 21 45 22 23 46 26 24 47 24 48 25 49 25 50 28 51 52 53 54 30 55 56 57 58 32 33 59 60 61 34 62 35 63 36 64 36 65 66 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 26 19 51 28 55 30 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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 3.8114 -5.4059 -6.7648 -0.4917 2.2169 -0.5544 -2.6463 -0.1184 0.3466 1.3231 1.8022 -1.227 3.588 -2.6368 4.3855 4.2346 -3.311 -3.3422 -1.3044 5.7504 5.5996 -4.6987 -4.7288 6.3575 -5.4074 -0.5935 3.2891 0.7525 -5.6207 1.4754 -7.5171 0.7976 2.8189 1.4819 3.5033 2.8347 -0.2062 -0.7928 0.0132 0.263 1.6172 1.3797 1.9122 2.4246 3.6818 -2.8326 6.3473 6.0732 -5.2469 7.4204 -1.2387 2.8526 4.0882 2.5061 1.3872 -6.1774 -4.6647 -6.2092 -7.3144 -8.5797 -7.2836 -0.2478 3.3535 0.9632 4.5566 3.3679 -3.6665 -2.8319 -0.4189 -1.5772 -2.1998 0.7874 1.9605 -2.391 -1.826 -2.0749 -1.495 -0.4031 -2.3964 -0.4349 -3.1306 -1.8624 0.7915 -1.6509 1.895 -3.3193 -2.0511 0.7619 -1.651 -2.7795 -0.4432 3.1616 -4.9885 3.3033 -3.457 4.5872 -0.3446 5.7531 4.6035 6.9685 5.8188 7.0013 -3.4522 -2.2157 -1.2333 -2.8822 -2.7712 -1.0544 -0.4156 -1.7411 -1.2772 -2.6062 -3.8848 -1.6282 1.6983 -2.9255 4.0301 -5.2672 -5.6969 -5.0321 2.4219 -4.3833 -3.7028 -2.8077 -1.2136 -0.34 0.578 5.7727 3.6911 7.889 5.8445 7.9473 1.6965 -0.0752 -0.3083 0.2755 -0.1231 0.1546 -0.0798 -0.8818 1.4515 -1.2856 1.1033 0.157 -0.3282 0.0402 0.5825 -1.4681 -0.0774 0.0413 0.0368 0.3654 -1.6853 -0.1927 -0.0752 -0.7686 -0.1923 0.0334 1.5836 0.1031 -1.3395 0.0801 0.901 0.3975 -0.2577 0.3763 -0.2788 0.0381 -0.6168 -1.7281 2.3116 1.7358 -2.0803 -1.6846 0.9375 1.9684 -2.1992 0.1387 1.0757 -2.5664 -0.2864 -0.9371 -0.0628 2.5465 1.3433 0.8199 0.169 -1.1733 -1.8127 -1.9953 1.535 0.6437 1.4418 0.6881 -0.5084 0.6282 -0.5421 0.0229 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005BCB0400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 172.3435 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.988 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18339643473371151495 10675989 125 18196661906340708704 11062273 19 18270963552803698853 11297750 10 18259979341532897269 11477941 20 18270676455756892022 12236239 1 17604999113493796551 12788726 201 17974293122832082546 13540713 5 18129945719549458903 13835254 42 18122063105477298658 13911987 19 17397534317570017245 14068700 675 18263370196632023572 14394314 77 18194405485932549171 14937079 2 18410572860883447609 15198563 99 18124882248363109596 15351339 4 18262254287257383660 15400415 2 17618785099431294301 15419008 47 17987509322050870978 15439362 3 18265614467320929337 15684970 41 18124347997655654283 15684973 49 16465820202916873291 15927050 60 17837495515478444207 15961568 22 18411974755356563280 21033650 10 17688058335306907774 21133665 82 17691410029037751940 21796203 349 18121253967993028019 21927370 108 18195546812903100211 23516275 100 18411978084458403680 23523788 1 16885287689953928251 23559900 14 18411412939052955291 3383291 50 16753805993148644553 3418910 222 18339084792435432722 3534868 343 18117853105213783174 4017518 198 17690001558568032908 469060 322 18126581015165352538 5171179 24 18408880737788554013 6058803 2 17465950359409129778 6669772 16 17908147929239502021 6673363 416 18339093593114060318 6700243 42 17771086916221598766 7808743 9 17402049999008144208 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 703.33 14.42 11.05 1.18 15.3 25.59 -0.03 -16.77 2.01 -18.93 -1.47 -1.02 -1.46 -1.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1530.438 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 381.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 20 16 14 5 13 25 12 33 17 7 27 22 21 32 19 30 2 18 24 15 28 9 26 23 31 11 6 3 29 8 4 10 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 48 1 -0.36 10 0.37 11 0.37 12 0.41 13 0.1 15 0.08 16 -0.15 17 0.31 18 -0.15 19 0.65 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 0.08 26 -0.18 27 0.28 28 -0.18 29 0.28 3 -0.36 30 0.03 31 0.28 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 4 -0.84 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.15 55 0.15 6 -0.62 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.62 8 0.37 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 cation 3 4 6 12 cation 3 6 7 19 cation 6 13 15 16 20 21 24 rings 6 14 17 18 22 23 25 rings 6 30 32 33 34 35 36 rings 6 4 5 8 9 10 11 rings 6 6 7 12 14 17 19 rings 36 0 0 0 1 1 0 0 1 1