123 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 8 10 9 17 18 10 19 20 10 21 22 7 8 11 12 9 13 14 15 16 2 1 2 1 1 1 1 1 1 1 1 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 3.4108 -1.4594 3.5602 -3.4325 -3.5469 0.6796 1.4269 -0.7926 2.8867 -2.7329 1.1533 0.7637 0.9719 1.3771 -0.8739 -1.251 4.546 3.1052 -2.9691 -4.4288 -4.5379 -3.1936 -0.6548 0.1478 1.2753 1.3416 -0.639 -1.0318 0.1693 -1.0483 0.1919 0.2481 -1.96 -1.02 1.1069 0.1475 -1.0908 -1.9521 1.4194 1.9635 2.084 1.4384 -0.4551 -1.4996 -0.7159 -0.2906 0.5247 -0.5219 0.6001 -0.1679 0.4116 0.2266 0.0018 -0.0686 0.1745 -1.2621 0.072 1.5068 1.3195 -0.1926 0.3324 1.116 -1.0346 -0.3596 0.7138 1.0028 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000007B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 19.5292 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.428 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 11240000044464368666 12932764 1 18412539916274143011 14325111 11 18410009935686557971 14390081 3 18410008819195352169 170605 34 18409728456610201866 177051 138 9151172064814710744 18186145 218 18131639975744517018 190213 19 17240198845908316058 20211469 26 11674867905482464202 20281407 28 9727636124137320670 20645477 70 17632587028507577374 21028194 46 18410016537077665674 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 180 7.08 1.2 0.73 0.17 0.12 0 2.02 0.07 0.08 0.01 -0.06 0 0.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 336.671 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 110.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 59 47 49 3 58 65 13 51 36 11 54 44 64 14 50 2 56 22 42 17 12 52 60 62 43 68 41 19 7 4 67 37 55 39 24 5 53 10 45 21 40 57 46 29 20 38 30 33 66 28 31 15 23 27 35 61 32 34 26 9 6 25 48 63 8 16 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.57 10 0.55 17 0.37 18 0.37 19 0.4 2 -0.7 20 0.4 21 0.4 22 0.4 3 -0.8 4 -0.85 5 -0.85 7 0.06 8 0.25 9 0.57 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 5 1 1 acceptor 1 3 donor 1 4 donor 1 5 donor 4 2 4 5 10 cation 10 0 0 0 0 0 0 0 1 4