70484900 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 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 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 1 1 1 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 20 20 20 21 21 22 22 23 24 25 61 25 4 5 26 27 6 28 29 7 30 31 8 32 33 9 34 35 10 36 37 11 38 39 12 40 41 14 42 43 16 44 45 15 17 20 46 19 47 21 22 48 49 50 25 51 52 19 23 24 53 54 55 56 23 57 24 58 59 60 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 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 13 15 17 20 46 3 1 14 11 47 19 18 53 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 -5.6733 -6.3054 5.2279 3.833 5.3502 2.7367 4.9031 1.3585 5.0979 0.3196 4.2735 -1.0367 -3.7103 2.791 -2.2385 -2.0826 -4.0584 0.515 1.9679 -4.3619 -1.4279 -1.6723 -0.0513 -0.2956 -5.46 5.9279 5.5586 3.52 3.9126 4.7664 6.3965 2.6274 3.0683 3.8516 5.4819 1.458 1.005 4.8561 6.1598 0.6662 0.2177 4.5232 4.5661 -0.9412 -1.3782 -4.1589 2.4172 -2.2266 -1.7876 -3.0441 -3.376 -3.936 2.3807 -4.0224 -4.1174 -5.4522 -1.8481 -2.2888 0.5436 0.1287 -6.5757 1.4882 0.135 1.9449 2.4119 0.4626 2.2929 -0.4805 2.8255 -1.9638 2.7273 -2.4844 3.266 -1.1434 -2.3934 -1.2832 3.1427 -0.0684 -1.5429 -1.6813 -2.4967 -1.677 -1.0193 -1.8069 -1.1493 0.4934 2.1605 2.5463 1.8835 3.4685 0.2761 0.2532 1.241 2.8238 -0.3077 -0.2567 3.873 2.2677 -2.556 -2.1444 3.2933 1.6838 -3.5412 -1.9661 4.3184 2.7137 -0.8293 -2.9625 2.0977 3.7092 3.5326 0.7843 -0.4723 -1.1485 -2.8671 -3.2571 -2.4086 -1.8802 -0.7106 -2.0951 -0.9394 1.8649 -1.724 -0.0148 -0.4548 -0.8831 -0.0854 0.1797 -1.2048 -0.2225 -0.8645 0.8964 0.3182 0.44 0.1224 0.0897 0.3173 1.5366 -0.9413 0.6824 0.8752 -0.2394 -0.7474 1.5645 -0.5649 1.747 -0.8227 -1.2719 0.4009 -1.7906 -1.1705 0.8221 0.1688 0.4641 1.0811 -1.4565 -2.1095 -0.5325 -1.0985 -1.7567 -0.6557 1.7694 1.2097 0.4754 1.2384 0.1486 -0.4432 1.0749 -0.7561 1.8271 2.4255 1.1882 -0.8276 -1.9531 1.729 -1.2128 0.5109 -0.2802 -1.7286 2.4045 -1.4265 2.7259 -1.6453 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 043383A400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 30.1406 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.505 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 18337112384139354244 10816530 90 18189039911912263181 11513181 2 18129399115724491734 12788726 201 18194394490347182411 14464042 87 18342459214210034640 14681490 219 18411417332245719725 14931854 50 18336846242595875828 15183329 4 18341899614209778341 15351339 4 18336819827766842001 17093844 170 18266456684907078576 19930381 70 17762629782012927146 21279426 13 18407759235400396677 21298829 104 18342742948745881000 22289505 5 18409446995024697910 23352939 185 18202284684329296387 23559900 14 18343291561761202603 3014063 31 18411139143293302948 3459 83 18343026570879127001 5265222 85 17686346773074364628 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 502.75 13.12 4.36 1.35 3.69 2.9 -0.19 -0.43 5.95 -1.88 -0.67 0.71 0.16 -0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 983.684 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 301.5 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 1 73 105 27 76 44 47 96 10 81 51 84 68 33 101 88 50 11 85 111 109 72 102 75 40 103 61 69 9 2 16 54 38 59 95 86 92 110 29 104 12 99 65 62 67 21 108 31 107 52 58 98 106 94 78 70 14 56 91 30 63 90 18 5 77 97 22 80 66 28 41 26 20 43 49 112 93 8 45 71 57 3 48 42 39 36 46 37 32 23 83 79 34 25 15 74 4 24 55 6 17 35 64 89 100 7 87 19 13 53 60 82 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.65 11 0.14 13 0.14 14 -0.29 15 -0.14 17 0.06 18 0.03 19 -0.18 2 -0.57 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.66 47 0.15 53 0.15 57 0.15 58 0.15 59 0.15 60 0.15 61 0.5 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 1 20 hydrophobe 3 1 2 25 anion 6 15 18 21 22 23 24 rings 25 1 0 1 1 0 1 0 1 1