40490646 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 8 8 8 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 2 -1 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 17 18 19 19 19 19 20 21 21 22 6 36 23 23 5 6 24 25 7 26 27 8 28 9 29 30 31 32 33 10 34 13 35 12 14 37 38 15 39 40 16 41 42 23 43 44 18 45 20 46 18 21 47 48 49 20 22 50 51 52 22 53 54 1 1 1 2 1 1 1 1 1 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 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 6 1 8 4 28 2 1 9 7 34 10 13 35 1 1 15 12 45 18 17 49 1 1 16 13 46 20 19 52 1 1 21 17 53 22 19 54 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 53 54 -3.2934 -2.8488 -1.4147 -4.2749 -2.9352 -4.2311 -2.3605 -5.5989 -1.0197 0.1432 0.8398 1.9316 0.2538 -0.55 3.2949 1.0414 4.0845 4.214 2.9985 2.2005 4.8588 4.3781 -1.712 -5.0317 -4.5836 -3.0699 -2.2064 -3.9113 -3.0494 -2.3233 -5.9273 -6.3514 -5.555 -1.0038 1.0671 -3.2729 0.9104 0.9948 1.8661 1.7665 -0.7113 0.7137 -0.713 -0.6088 3.5711 0.5976 4.509 3.0438 5.1729 3.112 2.4711 2.6137 5.878 5.0233 -0.1263 -2.878 -3.0032 0.6839 0.9582 0.8106 2.3616 0.5328 2.5524 2.2957 -2.6387 -2.4296 1.7878 -2.6143 -2.4953 2.7238 -0.1174 -1.519 1.1989 2.469 0.8575 1.4462 -2.8567 1.3678 -0.3344 0.7889 0.2112 1.8137 3.093 2.6277 -0.4885 1.2341 0.6176 2.895 2.4413 -0.0159 -1.8571 -3.5978 -3.2175 -1.4817 1.6193 0.7973 -1.6444 -3.3815 -3.4603 3.7059 -0.0889 0.2002 -1.7809 0.8406 0.3954 3.2648 1.0798 2.1268 -1.2735 0.2381 -1.5338 0.7736 1.4737 -0.7527 1.2587 -1.3637 1.9052 1.2885 0.023 1.0758 -0.1179 0.6514 0.4517 -0.9877 0.9194 0.4001 -1.5597 -1.6154 0.084 -1.0216 -0.317 1.1769 1.0428 2.55 1.1382 -1.0499 1.7013 0.1992 -1.1416 -0.9909 -2.4549 2.9362 1.8435 -2.2393 -0.7444 -0.4878 1.8361 1.5973 -0.6023 -0.0624 1.1355 1.4337 0.0298 -1.1461 1.9311 1.0296 -0.0467 -2.5915 -1.0474 -2.2338 0.3904 -1.5719 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0269D69600000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 17.9492 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.576 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10708813 3 18336553715961481916 11118852 30 18129665175614923652 11513181 2 17700979838151648766 12712778 12 18197765799150722024 12788726 201 17988648466951298617 13947920 75 18130514089255456540 14117953 113 17616529562646616044 14295343 760 15050015759340323333 14464042 87 18272646823010743365 14840074 17 18338245855703709633 15297060 5 17917157112938283298 17138139 8 18200020880029271164 20645477 70 17604448344109772824 21315764 371 17988638554520025928 3052486 1 18267016336003337352 463206 1 18411141328872663273 6287921 2 17697608692471910767 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 455.72 10.02 4.63 1.73 2.46 2.6 -0.03 -1.27 -1.97 -0.58 0.05 0.68 -0.97 -2.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 863.418 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 278.4 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 2 67 34 75 12 22 49 59 90 87 28 65 23 51 18 55 72 46 78 41 83 79 84 89 5 17 24 29 61 80 38 16 4 92 39 47 7 86 50 21 74 76 71 56 58 19 33 81 42 3 63 70 27 30 45 8 13 60 54 66 44 93 68 10 82 62 91 52 57 14 6 64 25 85 26 9 32 15 20 37 88 53 35 31 77 69 1 43 73 48 36 40 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.68 10 -0.29 12 0.14 13 0.28 14 -0.11 15 -0.29 16 -0.29 17 0.28 18 -0.29 19 0.28 2 -0.9 20 -0.29 21 -0.29 22 -0.29 23 0.91 3 -0.9 34 0.15 35 0.15 36 0.4 45 0.15 46 0.15 49 0.15 52 0.15 53 0.15 54 0.15 6 0.28 7 0.14 9 -0.29 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 3 2 3 23 anion 4 11 12 14 15 hydrophobe 4 4 5 7 9 hydrophobe 23 1 1 0 4 4 0 0 1 1