69195688 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 35 16 9 8 8 7 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 2 2 3 4 4 5 5 6 6 7 7 7 8 8 10 11 11 11 12 13 13 14 15 15 16 16 16 17 18 18 19 19 20 20 21 22 23 23 23 20 9 14 21 8 11 12 23 9 13 9 10 15 10 12 24 16 25 26 17 14 18 19 17 27 20 28 29 30 21 31 22 32 33 34 22 35 36 37 38 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 2 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 37 38 -4.0851 2.3287 6.2078 -3.389 -4.2565 1.7092 -0.2035 -2.4931 1.2068 -1.1306 -4.3656 -2.9285 3.0947 3.6236 -0.639 -4.7434 -2.0015 3.985 5.0079 -3.5419 5.3643 5.8669 -4.6172 -0.8092 -5.2626 -3.9931 0.0273 -5.535 -5.1532 -2.268 3.6035 5.4075 -3.104 -2.7698 6.9419 -5.7087 -4.2166 -4.3411 5.1776 -2.0426 2.2945 0.5845 -1.964 0.4574 -1.0623 -0.3809 -0.7537 -0.0822 0.9443 -1.6597 0.3867 -0.9056 -2.3412 2.4105 -2.6399 1.481 -1.1404 3.3153 1.2547 -0.0398 -3.2941 0.9197 0.3346 0.7708 -3.1401 2.6611 2.5676 -3.6515 2.4965 -2.1482 3.2051 3.1555 -0.1991 -3.3594 -4.0305 -3.5153 -0.1023 0.1018 -0.1123 0.744 0.0517 -0.0362 0.0339 0.3957 0.0263 0.3885 -0.2312 0.0486 -0.0254 0.047 -0.3133 -0.0683 -0.3058 -0.0799 0.0666 -0.2644 -0.0608 0.0115 -0.3158 0.6647 -0.0786 -1.2493 -0.6244 -0.7844 0.9373 -0.5922 -0.1366 0.123 -1.2603 0.493 0.0256 -0.2572 0.3892 -1.3524 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041FD7A800000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.814 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.598 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18338516327127779607 10411042 1 18122625222397345383 10595046 47 18336826498009242778 11101153 10 18193557993831641989 12107183 9 18046617911465980306 12236239 1 18337389452241956466 12403259 118 18410283727504898506 12788726 201 18262227932805448395 13073987 5 18335418002286918498 14251764 75 17766847126613900321 14347329 18 18339918204036229505 14508225 48 18126271185816970703 14713325 29 18410013239344798179 14790565 3 18050569543318622137 15196674 1 18411419531585382354 17844677 252 18337679701904924454 20715895 44 18051408466068444633 21033650 10 18191051004536165606 21065198 48 18334571369733124818 21236236 1 18413388761358638295 21267235 1 18340778155726868374 21279426 13 18343026549931616438 21304253 335 18188217485435096948 21315763 129 18410854399898980646 23559900 14 18126558157544763579 23569914 2 17483627409501760968 283562 15 18335698386621913611 2838139 119 18337950065463916189 335352 9 18338798893431917510 34797466 226 17344925220437343244 350125 39 18341615970749259147 4214541 1 18411982485543581666 5104073 3 18259982669768178114 5283173 99 18412824672837957128 6327066 14 18263639564159873221 6700243 42 17769691829107279399 7808743 9 18410290268634816169 90127 26 18335432278795094738 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 459.13 14.12 4.95 0.66 11.24 4.46 0.01 9.51 -0.45 -9.72 -0.55 -0.15 -0.01 -0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 964.66 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 264.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 4 32 27 24 2 23 1 10 35 12 26 34 5 7 20 6 13 18 31 33 21 30 22 8 9 16 17 19 14 29 15 3 28 25 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.23 10 -0.15 11 0.28 12 0.08 13 0.23 14 0.04 15 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.08 20 0.23 21 0.19 22 -0.15 23 0.28 24 0.15 27 0.15 3 -0.19 30 0.15 31 0.15 32 0.15 35 0.15 4 -0.36 5 -0.36 6 -0.57 7 0.05 8 0.08 9 0.33 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 2 6 9 13 14 rings 6 13 14 18 19 21 22 rings 6 7 8 10 12 15 17 rings 23 0 0 0 0 0 0 0 1 1