59005173 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 8 10 23 10 5 6 11 12 7 13 14 8 15 16 9 17 18 10 19 20 21 22 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 1 6 10 19 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 2.9451 2.3447 2.1234 -0.8801 -2.27 0.2232 -3.3822 1.5893 -4.7373 2.0439 -0.6501 -0.9034 -2.4938 -2.2562 0.2454 -0.0254 -3.1707 -3.4159 1.6231 -4.9909 -5.5188 -4.7443 2.6298 -1.8638 1.6761 0.9604 -0.0172 -0.4587 -1.0303 0.5166 -0.5632 0.0381 0.7419 0.9508 0.1452 -1.445 -0.5807 -1.1839 -1.9999 1.5063 0.6272 -0.5151 -0.9371 0.7485 -0.0522 2.5229 0.0393 -0.8221 1.3192 -0.3235 0.1453 0.0053 -0.2421 -0.4954 0.2568 0.1172 0.1371 -1.4084 -0.2799 1.2356 1.0922 -0.4442 0.1789 -1.3321 -1.588 -0.1709 -0.0303 1.3477 -0.417 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 038458F500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 5.4135 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.506 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12162725 195 18272655602171816361 12932764 1 17917432081176378127 13922767 16 18271237223091635146 14325111 11 18410575102354813503 14390081 3 18201998850308906897 15775835 57 18060135483094337341 170605 34 18187084000415380049 18186145 218 18334856074561749375 20339313 130 18336831892329482318 20645477 70 18411419479982685911 20671657 1 18411985796994859660 20871998 22 18054509106561024470 23380061 81 18261118473484203373 3248919 1 18261102032565827983 449060 62 18341056289044377861 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 200 7.31 1.56 0.84 8.96 0.06 -0.12 -0.5 -0.47 -1.98 0.05 -0.37 0.2 0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 353.067 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 132.5 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 49 79 72 52 38 4 2 83 78 68 39 8 59 32 82 75 81 19 73 35 21 25 61 71 74 44 66 67 29 70 11 13 37 22 80 43 46 69 76 60 45 16 54 51 15 7 77 50 27 23 28 6 31 36 12 58 26 41 20 34 64 57 40 9 10 55 17 53 24 65 47 3 56 42 48 63 18 33 30 5 62 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 6 1 -0.23 10 0.66 2 -0.65 23 0.5 3 -0.57 8 0.29 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 9 hydrophobe 3 2 3 10 anion 4 4 5 6 7 hydrophobe 10 1 1 0 0 0 0 0 1 1