847 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 5 5 5 6 6 6 6 7 7 8 8 10 10 10 3 8 10 9 21 9 7 16 17 7 8 11 12 9 13 14 15 18 19 20 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 8 10 -1 3 1 7 5 6 9 13 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 -2.754 2.6468 -2.8324 3.2975 1.2093 -0.0147 1.2352 -1.3051 2.496 -3.9785 0.0329 -0.0261 1.294 -1.323 -1.4102 1.1873 2.0601 -3.8572 -4.976 -3.859 3.4652 -0.6432 -1.3791 -0.7341 0.1364 1.7457 -0.3344 0.4906 0.3858 -0.2388 0.5712 -1.2944 -0.5896 0.7184 0.5935 1.3296 1.5561 2.2771 0.7601 0.1646 1.5008 -1.8614 0.094 0.7445 -1.3977 -0.8213 -0.3161 0.1096 0.4363 0.4911 0.0229 0.6367 0.6405 -0.9592 1.5059 1.5659 -0.0527 -1.3174 -0.1369 1.7058 0.4537 0.0752 0.4997 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000034F00000005 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 5.6838 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.503 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 15051449457355875779 11062470 55 17989209239339956849 12932741 1 17313381283528469833 12932764 1 18341607118510354129 14325111 11 18271807960100118185 14390081 3 13551186697421553863 177051 138 17060336361755267711 20645477 70 17967808302146964443 20651381 32 17821721719723512186 21293036 1 16877666781055136697 3248919 1 18264478645701613787 9939556 21 18343301513410715517 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 187.06 6.49 1.19 0.94 2.25 0.19 0.17 -0.54 0.17 -0.27 0.02 0.23 -0.14 -0.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 334.624 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 121.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 5 83 49 22 73 70 18 19 62 60 27 86 85 33 68 39 17 82 72 71 13 63 14 90 69 43 54 16 88 84 81 9 55 66 24 21 25 32 91 1 77 76 41 48 37 65 34 45 4 40 11 29 47 2 56 50 75 7 15 87 61 38 6 35 23 79 80 3 36 53 28 10 59 78 44 12 52 64 46 30 57 8 42 67 26 89 58 20 74 51 31 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 0.11 10 0.19 16 0.36 17 0.36 2 -0.65 21 0.5 3 -0.5 4 -0.57 5 -0.99 7 0.33 8 0.19 9 0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 3 2 4 9 anion 10 2 0 2 0 0 0 0 1 1