3815572 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 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 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 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 24 24 26 26 26 27 27 27 21 26 25 27 5 6 32 10 11 8 9 7 28 29 12 30 31 10 13 11 14 16 17 15 18 19 33 20 34 21 35 22 36 23 37 24 38 22 39 23 40 25 41 42 25 43 44 45 46 47 48 49 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 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 -4.2187 -4.6712 0.7166 3.5371 1.6731 0.227 -1.2279 2.4713 1.8077 3.4033 2.7657 -2.1494 2.3573 1.0187 -2.7627 4.2009 2.9045 -2.3653 3.1665 1.1771 -3.614 4.0902 2.1221 -3.2164 -3.8409 -3.5227 -6.0499 0.7642 0.1328 -1.5795 -1.2979 0.4425 1.9025 0.2638 -2.5864 4.9341 3.6379 -1.8937 3.1154 0.5656 4.7348 2.2534 -3.3895 -2.5627 -3.3643 -4.1337 -6.1734 -6.4789 -6.5806 1.5511 -1.1637 0.3213 -0.7565 -0.0442 1.6518 1.6539 0.9409 -1.3858 0.5342 -1.7014 0.9031 2.2966 -2.3963 1.5809 1.5103 -3.0354 -0.4507 3.2529 -3.7224 0.8871 2.8584 -4.0422 -1.1445 -0.4757 1.5962 -1.22 2.1876 2.1821 2.6882 1.2123 -0.3691 2.757 -2.1978 2.6424 1.2261 -3.3115 -0.9808 4.2938 -4.5011 3.5948 -5.0738 -2.2057 2.1092 0.5857 2.1547 -1.7217 -0.2138 -1.795 1.5145 1.1299 -1.7385 1.1687 -0.7527 -1.8743 -2.3413 -0.1623 -0.3813 0.8074 0.597 -1.4112 -0.5163 -0.958 -0.3695 1.3988 0.971 -1.6152 0.09 -0.5666 0.4905 1.0494 0.4 -0.7553 0.2975 2.7587 0.769 -2.6652 -0.9199 -2.4525 -3.3449 -2.4253 -1.3677 -1.7114 -0.2165 2.1515 1.7265 -2.4374 -0.2165 -1.0121 1.5202 0.7129 -0.9125 2.6425 3.1484 3.473 -0.1959 0.7274 1.5327 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003A389400000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 143.4185 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.737 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 14405181759845851449 10675989 125 15523729980201082572 10794284 68 17270058103897528706 12035758 1 18339623609047038274 12363563 72 16515686658592477885 12553582 1 17909259183751236742 12633257 1 18126285242532585159 12788726 201 16465560679322587182 12892183 10 18413114952935311869 13533116 47 18409174281955363755 13583140 156 18201992223254062121 14341114 328 17917151731465333121 14363568 33 18339638937421684382 14790565 3 18336537301303865236 14863182 85 18041571350356593742 14950920 106 18343022147231396747 14955137 171 18269273453145290574 16993089 31 14565018852752610632 17809404 112 17313369111807781551 17974551 9 17983861081834089257 18335252 114 9510646350057645651 19591789 44 18264186111811882998 1979834 28 18188782759303447955 20739085 24 18334295383698270868 21756936 100 17559103496879997016 23572383 38 17967530216595613579 3117164 225 18123477068693147201 3737641 26 18122066403927922678 3797600 57 17703507817194165805 392239 28 17912085254946302595 469060 322 17900520561538580751 563151 40 17826235383546349944 5969126 39 9005965079801303320 6287921 2 18410296921111857335 6703917 75 18121235409566253660 7097593 13 18198343957367196789 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 533.95 9.91 4.3 1.99 10.19 3.04 0.1 -1.72 6.03 -5.14 0.44 1.51 -1.07 -0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1181.341 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 286.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 13 12 24 14 1 10 25 22 7 20 23 3 18 8 5 15 9 17 11 16 21 26 4 6 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.36 10 0.31 11 0.31 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 0.28 27 0.28 3 -0.87 32 0.4 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 5 0.1 6 0.37 7 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 acceptor 6 12 15 18 21 24 25 rings 6 4 5 8 9 10 11 rings 6 8 10 13 16 19 22 rings 6 9 11 14 17 20 23 rings 27 0 0 0 0 0 0 0 1 2