51752501 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 55 56 57 58 59 60 61 9 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 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 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 12 12 13 14 14 14 15 15 16 16 16 17 17 18 19 20 20 20 21 21 22 22 22 23 23 23 24 24 25 25 25 26 26 27 27 28 28 29 30 30 31 31 32 9 18 29 13 7 10 13 9 14 37 8 9 33 11 12 18 34 35 15 20 19 36 21 16 38 39 17 40 22 41 42 19 23 24 43 44 45 46 26 27 25 47 48 49 50 51 28 52 53 54 55 30 56 31 57 29 58 59 32 60 32 61 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 7 5 9 8 33 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 53 54 55 56 57 58 59 60 61 -5.6287 -0.683 1.8301 -1.0776 -0.0343 -1.6277 -0.1275 1.2285 -0.8369 1.2016 1.7828 1.9274 -1.0753 -2.3675 3.0361 -1.5577 3.7352 2.2641 3.1806 1.0527 -2.2715 -1.1365 5.0755 3.6382 -0.3835 -2.3351 -3.342 4.0766 2.9391 -3.4688 -4.4759 -4.5392 -0.7533 0.9694 1.5419 1.5471 -1.6798 -3.2707 -2.6795 3.4719 -0.6635 -2.1609 3.7171 1.7335 0.2914 0.5697 -0.4942 -2.0219 5.8549 5.1308 5.2851 4.249 -1.006 -0.0919 0.5252 -1.5131 -3.3044 5.0941 2.7583 -3.5195 -5.3093 0.9901 -1.244 2.8406 3.1164 1.1062 -2.0141 -0.1108 -0.5896 -1.1579 1.3005 -0.1273 -1.5072 2.0566 -3.1145 -0.5826 -4.4066 -1.5001 1.9779 -1.9624 0.8544 1.7758 -4.8623 -1.9864 1.9149 -6.1826 2.2108 1.0755 2.7953 3.3337 1.9452 0.8099 1.2447 0.0418 1.9847 0.3812 -1.8943 -1.8763 -3.239 -2.8581 -0.224 -4.2697 -5.1905 -2.6745 1.351 0.3346 1.6463 -4.1083 -4.9772 -1.3012 -2.0582 -2.9852 1.3094 -6.9737 -6.4906 -6.093 2.7674 0.7338 3.0093 4.0415 2.2857 0.2644 2.0124 -2.3514 -0.0416 -1.6946 -1.0525 -0.3727 -0.2843 0.1796 -1.1347 -1.8141 1.3732 -0.6048 -1.0694 -0.9257 1.7824 -0.9494 0.9979 -0.9977 -0.1956 2.2299 -0.2595 0.4496 1.4352 -1.0041 0.4001 1.0643 -0.8156 0.0137 0.5693 1.8321 -0.0478 1.2759 0.5987 -2.6408 -2.2949 -1.5436 0.6323 -0.3191 -1.944 2.7119 -1.5701 -1.423 -0.817 2.9306 2.8214 1.6596 0.9187 1.0856 1.0872 2.5267 1.0376 -1.6582 -0.03 1.4091 -0.2037 1.5056 -1.8468 0.3068 1.3649 2.8621 -0.4805 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0315AE3500000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.1465 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 17901687168987361667 10290309 65 17975401427155140678 1100329 8 18410847746525381206 11115154 58 17268607104873934671 11421498 54 17688310505046245346 12422481 6 18116969197018473400 12633257 1 18342453707908889401 12788726 201 17258514759833777372 13140716 1 18410580574243355991 133893 2 17604411012448695260 13583140 156 17532641352511752481 14955137 171 18195249914999528856 15238133 3 17274544230474962649 15815584 197 17620186538315629959 20028762 73 18342452617747397591 20739085 24 18191046542092239821 21033648 29 17839710735187772392 2818148 4 18335976562651673572 5265222 85 18120653540430248886 9896288 288 17981888854600759192 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 623.7 8.03 6.28 1.92 1.68 10.62 0.32 -3.56 3.94 1.14 -0.3 0.38 -0.58 -2.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1330.84 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 348.2 Conformer RMSD 7 2011.04.04 1.2 Diverse Conformer ID List 6 2012.02.08 4 49 46 52 70 81 107 62 42 111 21 22 48 100 102 39 55 40 93 38 11 78 80 30 33 3 27 95 26 83 105 6 97 29 106 17 41 77 15 71 19 84 63 68 10 85 65 35 103 57 94 58 72 60 73 1 7 87 104 88 50 56 12 89 28 34 79 69 98 54 82 59 110 25 37 75 66 92 24 47 74 14 36 61 31 9 90 108 18 96 43 91 109 76 67 20 23 101 44 86 53 16 5 51 99 64 45 32 13 8 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.19 10 0.48 11 -0.14 12 -0.15 13 0.54 14 0.3 15 -0.15 17 -0.14 18 -0.04 19 -0.15 2 -0.57 20 0.14 21 0.09 23 0.14 24 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.01 3 -0.28 30 -0.15 31 -0.15 32 0.19 36 0.15 37 0.37 4 -0.57 40 0.15 43 0.15 5 -0.66 52 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 60 0.15 61 0.15 7 0.5 8 -0.14 9 0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 donor 5 3 18 24 28 29 rings 6 21 26 27 30 31 32 rings 6 8 11 12 15 17 19 rings 32 1 1 0 0 0 0 0 1 2