15098525 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 8 8 8 8 8 8 7 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 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 14 15 16 16 16 17 17 17 18 18 18 11 12 8 14 10 27 12 30 13 33 15 9 15 26 9 10 19 12 20 11 21 13 22 23 24 25 16 28 29 17 18 31 32 34 35 36 37 38 39 1 1 1 1 1 1 1 1 1 1 2 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 8 2 10 9 19 2 1 9 7 12 8 20 2 1 10 3 8 11 21 1 1 11 1 10 13 22 1 1 12 1 4 9 23 3 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 0.1321 1.366 -0.5193 -0.9676 3.3489 -2.9135 -2.0449 0.1918 -0.6972 0.6075 1.0444 -0.0894 2.4827 1.042 -3.0378 2.33 -4.3354 2.0599 -0.3448 -0.8524 1.3968 0.9799 0.8553 2.6581 2.7418 -2.2667 -1.1426 0.4663 0.4912 -1.882 2.9103 2.956 3.2364 -5.1296 -4.2278 -4.6106 1.5102 3.0028 1.4737 -2.0578 0.9069 -1.9013 -0.7373 -2.1991 1.8165 -0.2754 0.1368 0.1457 -1.2821 -2.1612 -0.731 -1.914 2.2511 0.602 3.0256 -0.1011 4.4756 0.5954 1.1315 -1.2399 -3.2067 -0.3093 -0.884 -2.5576 -1.2643 -2.1737 2.7047 2.346 -0.7235 2.5459 2.9759 -3.1369 0.6363 -0.6987 -0.7524 4.9822 5.0096 4.5505 1.0723 -0.5579 -1.8398 2.67 -0.6596 -0.4162 0.1219 -0.807 0.444 -1.2119 -0.0277 1.5455 0.4231 -0.2418 -0.2816 -0.0078 -0.5771 0.3515 -1.6492 0.8779 -1.9698 -0.3567 1.902 0.742 1.2707 0.1888 -1.1468 -1.0568 0.6934 2.3411 0.7898 -0.9069 -0.8906 -0.723 -1.4864 0.2573 -0.4481 0.5059 1.2729 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00E6629D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 41.3276 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.947 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10764073 3 13559834266459618125 12592029 89 18268149932064280192 13024252 1 16759741135619975074 13134695 92 18264764368084475743 14614273 12 17120032361326513356 14617773 55 16887514827611724506 14787075 74 18041562425704871350 14817 1 8268170129203399667 16945 1 18262233305402943819 19010151 120 18195529190409820954 20473742 2 18335973216508068935 20671657 53 18127977407923115535 21524375 3 18196653110410775101 220403 375 18119814869779321144 2306618 200 16978163484091110648 23402539 116 18049997792724003806 23419403 2 17971221272011787547 23728640 28 17617084150568335088 2748010 2 17971495114905426667 3250762 1 18189349028781429115 5939293 188 18266732485509200741 7364860 26 18410849954312735605 81228 2 17325791183545343908 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 330.23 4.76 4.12 1.48 2.1 0.98 -0.72 4.7 0.7 -4.48 0.23 0.53 -0.78 0.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 650.582 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 194.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 18 23 36 28 22 52 54 44 11 9 4 43 46 27 41 31 15 24 40 32 14 39 49 48 47 17 10 30 53 37 21 2 25 16 51 19 7 50 26 38 33 3 42 45 35 5 20 6 13 34 12 8 29 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.56 10 0.28 11 0.28 12 0.56 13 0.28 14 0.28 15 0.57 17 0.06 2 -0.56 26 0.37 27 0.4 3 -0.68 30 0.4 33 0.4 4 -0.68 5 -0.68 6 -0.57 7 -0.73 8 0.28 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 donor 6 1 8 9 10 11 12 rings 18 5 4 1 0 0 0 0 1 2