54726682 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 62 63 64 65 8 8 8 8 8 8 8 8 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 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 1 2 2 3 4 5 6 6 7 7 8 9 9 9 9 10 10 10 11 11 11 11 12 12 13 13 15 15 17 17 18 18 18 19 19 19 20 21 22 23 23 24 24 26 26 27 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 34 35 35 35 13 46 17 25 14 16 20 21 49 22 50 25 10 12 17 36 13 15 37 12 14 16 18 20 38 14 19 16 22 21 39 40 41 42 43 44 45 24 23 26 25 27 28 47 29 48 51 52 53 30 54 31 55 32 56 33 57 34 58 35 59 60 61 62 63 64 65 1 1 1 1 2 2 2 1 1 1 1 2 1 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 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 9 10 12 17 36 1 1 10 9 15 13 37 2 1 11 12 14 16 18 1 1 12 9 20 11 38 2 1 13 1 10 14 19 1 1 17 2 9 21 39 1 1 15 10 16 22 7 26 1 1 24 20 47 28 54 30 2 1 26 22 48 29 55 31 2 1 30 28 56 32 58 34 2 1 31 29 57 33 59 35 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 62 63 64 65 0.1173 -1.1175 -0.9893 0.8294 -2.7422 1.8555 3.2246 -2.2488 -0.2099 1.0717 -0.7187 -1.2293 0.6844 -0.4034 1.6163 0.6075 0.1105 -1.7012 1.8674 -2.5802 0.6502 2.8287 -0.1441 -3.6913 -1.2935 3.8177 0.0057 -4.9282 5.0511 -6.0395 5.991 -7.2816 7.2236 -8.437 8.203 -0.6688 1.7664 -1.3174 0.752 -2.6331 -1.9524 -1.2719 2.6653 1.5689 2.2799 -0.097 -3.4658 3.5541 2.0384 2.5104 -0.8308 0.9288 0.0121 -5.1371 5.3876 -5.8392 5.6658 -7.4923 7.5595 -9.2237 -8.8493 -8.1534 7.7995 8.4821 9.1081 1.3848 -1.9624 3.6434 2.7114 1.0489 -2.3711 1.6202 -3.9431 -0.117 0.716 2.2339 0.7674 1.8983 2.7112 1.2752 2.1464 -1.4009 3.1642 2.7938 0.6941 -2.49 1.0565 -3.5566 0.1416 -3.218 0.216 -4.8536 0.0403 -0.0451 -0.49 -0.8923 -0.5962 -1.1566 -1.1418 -2.029 -0.4262 0.0861 0.3985 -1.218 3.2833 2.7901 4.1656 2.2069 3.5537 3.3212 2.1348 -0.1701 -0.2385 -3.1895 2.1616 -5.0136 -4.9192 -5.6735 0.3594 0.3807 -0.8131 -1.3274 -0.2758 -0.727 -0.3852 -2.0156 -1.4439 -2.426 -2.8742 -1.4597 2.906 -0.8197 1.5396 -2.2799 1.4841 1.1422 -2.2445 -0.5263 0.4484 0.7711 -0.4376 -0.3359 1.7073 0.9945 -0.5274 -1.2168 -0.3263 -1.1463 2.075 0.3189 0.5119 -1.0446 0.5445 -0.5051 -0.3067 -0.391 1.2389 -0.0003 -0.8543 -0.7589 -0.1527 -0.2645 -0.6102 -1.0378 0.1044 1.3984 1.3254 -1.3671 -1.1943 -0.5836 -2.145 -1.2693 2.5432 2.8068 1.2092 3.4867 -1.5194 0.5571 1.6314 -2.6133 1.9268 1.8207 0.5135 1.0175 -1.7963 -1.7775 0.7891 0.7531 -1.551 -1.1152 -0.5242 -2.0509 1.0412 -0.532 0.337 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0343101A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.8307 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.9 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18409735037212372809 10483366 6 18333169470458120206 10930396 42 18267279055148289976 1100329 8 18337675329232708191 11513181 2 17842571642847187095 11578080 2 17767694110605627088 14068700 675 18343304747563885028 14866123 147 18409736191968303434 20028762 73 18413673499856568183 20691752 17 18122880244200436237 22223350 30 18195247947377214514 23569917 315 18410582785751691175 24893992 56 18335703888801982831 283562 15 18268435641789385744 3178227 256 18336840783529054755 3380486 77 18262541254616252332 3383291 50 18410576167676183858 484989 97 18263933305420847203 57527452 28 18410578370350399902 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 673.33 14.2 4.94 1.74 1.36 3.52 0.56 9.55 -5.77 0.09 1.28 -0.53 -1.47 -0.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1438.92 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 369.9 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 7 14 11 12 3 10 9 6 13 4 8 5 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.68 10 0.14 11 0.12 12 0.06 13 0.34 14 0.45 15 -0.12 16 0.49 17 0.42 2 -0.43 20 0.49 21 -0.06 22 0.08 23 -0.12 24 -0.14 25 0.71 26 -0.15 27 0.14 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.29 33 -0.29 34 0.14 35 0.14 4 -0.57 46 0.4 47 0.15 48 0.15 49 0.45 5 -0.57 50 0.45 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.53 7 -0.53 8 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 1 donor 1 3 acceptor 1 34 hydrophobe 1 35 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 5 2 17 21 23 25 rings 8 9 10 11 12 13 14 15 16 rings 35 6 6 0 5 5 0 0 1 385