60193315 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 8 8 8 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 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 6 6 6 6 7 7 8 8 9 9 9 9 11 11 11 12 12 12 13 13 14 14 15 15 17 17 18 18 19 19 20 20 21 21 22 23 24 24 25 25 26 26 27 28 28 28 10 15 42 23 28 7 8 10 16 7 8 14 29 15 30 16 31 10 11 12 32 13 33 34 13 35 36 37 38 17 18 39 40 19 20 21 41 22 43 23 24 22 44 45 25 26 46 27 47 27 48 49 50 51 52 2 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 1 1 1 6 7 8 14 29 1 1 7 4 15 6 30 2 1 8 4 16 6 31 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 4.1817 0.2503 -1.9879 2.0893 1.019 0.0489 1.1816 1.0643 3.9813 3.4499 5.4644 3.6325 5.0277 -1.1947 1.4319 1.0391 -2.4207 -1.0763 -3.5285 -2.5666 -2.1841 -3.4102 -2.3464 -2.9325 -2.492 -3.078 -2.8578 -1.7861 -0.2322 1.2804 1.0577 3.7571 5.8766 6.1523 2.8004 3.5015 5.041 5.5478 1.6734 2.2473 -0.1422 0.4399 -4.492 -2.0912 -4.2722 -3.1071 -2.3384 -3.3623 -2.9712 -1.5072 -0.9505 -2.7082 -1.2884 -2.316 1.774 -0.7345 -0.5876 -0.7629 -1.6941 -0.0137 0.5895 -0.5674 0.9795 2.0255 2.4403 -1.3614 -1.828 -0.332 -0.6966 -2.5939 -1.2641 0.5844 -3.1616 -2.4965 1.7754 0.6166 2.9988 1.84 3.0311 3.0436 -0.1255 -2.6637 1.0618 0.4193 0.8038 0.5695 2.5079 2.1483 2.7406 3.1955 -0.8656 -2.5295 -3.1391 -2.3952 -0.7597 -4.1183 -2.9378 -0.3021 3.9649 1.8651 3.9831 2.8532 3.5861 3.6343 1.066 3.0296 -1.5457 0.3293 -2.9382 0.4733 0.9229 -0.3978 -0.4864 0.3787 -0.3177 -0.0424 -0.5543 -0.2121 2.4072 -1.8066 -0.1993 -0.8545 -0.8288 0.4616 -1.4842 -1.4713 -0.2299 1.8073 0.4241 2.4614 1.77 -2.1621 1.3278 0.4274 -0.196 -1.5501 0.6828 -1.0619 -0.5612 1.0389 -1.6084 0.0399 2.8725 2.6106 -0.9153 3.98 -0.8297 -1.9898 -1.963 2.3626 -0.0437 3.5093 2.2806 -3.2039 -1.7067 -2.1853 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967A2300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 92.1636 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.674 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17410535037487071869 10871710 139 18261388987878675637 11578080 2 16985229787487132612 11640471 11 18263921051435345091 12107183 9 18125724479171464826 12173636 292 17917146079325230153 12633257 1 18268430144621506940 12655364 131 17389066046599968346 12788726 201 18271517706174019771 13583140 156 17533500023679529121 13965767 371 17975152954105732789 14142880 1 18409738352684473581 14713325 29 17846229902778915038 14955137 171 17615988611658811170 15163728 17 18057631865691541148 17974551 9 16013820932361079345 18785283 64 17480319876608212051 19930381 70 16980108502753911217 20642791 239 18191849327550995285 21033650 10 18197803127307720108 22907989 373 18129362891621839063 23557571 272 18059299888828073375 376196 1 16883830424678023341 392239 28 17898597481304770393 469060 322 17676777573253700233 57527585 103 17462304734679023706 621550 5 16628839719236330827 7808743 9 18131361773396054697 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 548.66 8.34 3.91 2.48 11.44 1.09 0.65 3.86 -0.33 -3.46 -0.29 -0.95 -0.26 -2.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1188.27 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 300.1 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 24 22 21 19 15 18 6 2 25 14 8 13 12 4 17 23 3 16 20 5 11 9 7 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.57 10 0.58 14 -0.11 15 0.28 16 0.38 18 -0.15 19 -0.15 2 -0.68 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.28 3 -0.36 4 -0.51 41 0.15 42 0.4 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.56 6 0.11 7 0.22 8 0.41 9 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 4 4 6 7 8 rings 4 9 11 12 13 rings 6 14 17 18 19 21 22 rings 6 20 23 24 25 26 27 rings 28 3 3 0 0 0 0 0 1 1