60193243 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 6 15 30 1 1 8 4 6 16 31 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 4.0932 0.4181 -3.2736 2.1378 1.2063 0.0935 1.2162 1.1373 4.1955 3.4928 3.9056 5.6762 5.3742 -1.1115 1.3754 1.1755 -2.2964 -1 -3.3698 -2.4343 -2.0736 -3.2585 -2.9168 -2.0773 -3.0425 -2.2028 -2.6854 -3.7551 -0.2386 1.2602 1.2665 4.0981 3.6675 3.1673 6.4096 5.9639 5.523 5.8802 2.3525 1.2618 -0.1001 0.54 -4.3012 -1.9859 -4.0938 -1.7086 -3.4086 -1.9267 -2.783 -3.9907 -2.9863 -4.6871 0.9721 0.5427 -0.5788 0.5884 0.6332 0.5405 0.1445 1.278 -0.3688 0.4597 -1.8837 -0.7357 -2.076 1.3425 0.9731 0.9204 0.7093 2.7293 1.4628 -0.7298 3.483 2.8497 -1.3267 -1.5199 -2.714 -2.9074 -3.5045 -1.2837 -0.3577 -0.9342 2.354 0.1025 -2.326 -2.2164 -0.0985 -0.8496 -2.0496 -2.9535 0.8206 2.0481 3.2747 1.0922 0.9863 4.5624 3.4364 -1.0743 -3.251 -3.5226 -4.5849 -0.5347 -1.9371 -1.8172 1.4859 -2.8734 1.7459 0.3647 3.6764 0.3065 -0.6604 1.1536 -0.5556 0.5347 -0.5945 -0.324 -1.0266 -0.222 -1.9142 2.5527 -0.597 -0.3216 -1.0717 -0.502 -0.7964 -1.1713 0.6626 -1.5944 0.7347 -1.5224 -0.3579 2.8877 0.8543 -0.8428 1.0163 -1.5416 0.3798 -1.3283 -0.8252 0.7277 -2.1122 -0.6168 -2.3753 -1.7476 -0.0681 -3.6662 -1.3687 -0.8794 -1.5421 -2.5144 1.6027 -2.3738 -0.3032 3.651 3.3142 2.6714 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039679DB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 93.0647 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 10305334 12 15827772458683759350 107951 10 17823987714810403163 11370993 144 17775010089330487914 11552529 35 17130138934680607774 11578080 2 18130781321493431657 12160290 23 17971164020657368229 12553582 1 18046919443834175487 12596599 1 17385442124551059406 12633257 1 17418107528101098243 12714826 92 18271817812718191516 13135754 10 17677634015612765507 13583140 156 17845919836548001140 13994607 96 8286187323673560899 14114206 34 17385996308555506391 15163728 17 16810935007158781789 17349148 13 14332824024956118300 1813 80 18191593162304954339 21033648 29 18197200469459182872 21133410 58 17474363143269207135 23559900 14 18270952467593457548 23598288 3 18041012751679894021 3380486 145 18272650203329639297 35225 105 18044628972303749013 4015057 19 17631145564136467648 633830 44 16950570952435081316 70251023 43 17971753530662024875 9709674 26 18342442751742716628 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 548.66 9.02 3.63 2.56 12.49 0.56 -2.06 4.53 0.25 -4.28 1.24 -0.54 -0.11 2.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1187.812 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 300.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 18 11 6 16 22 23 2 20 12 10 7 19 13 17 9 5 3 21 8 14 15 4 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