3365 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 9 9 8 7 7 7 7 7 7 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 2 3 3 4 4 4 5 5 5 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 21 22 14 20 10 27 6 11 18 7 12 19 21 22 18 21 19 22 11 12 13 23 24 25 26 14 15 16 17 28 20 29 20 30 31 32 33 34 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 2 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 0.1203 0.0743 -0.039 2.5378 -2.584 3.1935 -3.106 4.2912 -4.3879 -0.0448 1.2615 -1.3185 -0.0121 0.0701 -0.0651 0.0999 -0.0353 3.1775 -3.3303 0.0471 4.2581 -4.2084 1.3478 1.2189 -1.3788 -1.2964 -0.0621 -0.1333 0.1635 -0.0776 2.8147 -3.0869 5.0336 -4.9025 0.8123 4.5194 -1.7461 -1.2646 -1.2224 -0.1262 -2.1001 -1.51 -0.2176 -1.0408 -1.5086 -1.5229 0.4352 1.2987 0.9512 2.6786 2.3308 -2.0854 -0.1116 3.1946 -0.3221 -1.4422 -1.0821 -2.5985 -1.0742 -2.6128 -2.6997 0.3145 3.3508 2.7336 -3.057 0.7214 0.4247 -1.868 -2.3583 0.5816 1.0352 -0.2988 -0.3378 -0.5079 0.5126 0.9456 0.3002 -0.2311 -0.9709 -1.0139 -0.0179 -1.1102 1.277 -0.9077 1.4795 0.5558 -0.4703 0.3873 0.2729 0.8772 -1.9765 -1.1062 -2.0118 -1.1423 0.8456 2.1538 -1.7579 2.4872 0.8603 -1.1144 0.3551 1.5863 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000D2500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 39.5343 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 51.22 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10162869 55 18131074832429274099 12035759 4 18045815418295862356 12788726 201 18336273336333287626 13004483 165 18338511928663816371 13132413 78 18343868835435271789 13134695 92 18411412951563220175 13294875 104 17627235902551228609 133893 2 17836336600020522414 14170010 4 18341606071113262379 14178342 30 17976245843363482554 14787075 74 18115027523385778474 14790565 3 17833551580450594280 14955137 171 18127994072333277670 15163728 17 12030962415633847395 15238133 3 18267891418679215569 16945 1 18200587107037561847 17876694 64 18115603547129913580 17980427 23 16988272192465158055 18785283 64 17829896781991876737 20510252 161 18338791192175558978 20600515 1 18202012048516878934 20671657 1 18052261983850147135 21041028 32 18411143545613630401 21330990 113 17988084378815342778 21524375 3 10447929460132510134 23175994 123 18410859854360052463 23419403 2 18264464308884995852 23557571 272 18268150868615278550 23558518 356 17691403010242720143 305870 269 17764869491298540501 3286 77 18263086685793770063 350125 39 17983302530291363862 633830 44 12612752415093030935 7364860 26 18124034791354383617 81228 2 18122364383788439051 9981440 41 16907727257735503762 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 402.45 6.4 3.7 1.36 0.13 4.63 0.28 -5.73 -1.66 -0.13 -0.72 0 0.33 -0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 876.836 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 220.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 12 65 58 17 11 30 79 73 25 68 75 14 33 40 74 64 20 70 42 39 48 7 78 69 32 77 21 23 54 49 56 34 80 13 35 76 63 43 8 66 24 16 59 50 22 31 55 45 38 29 53 67 3 2 71 19 36 10 61 47 15 57 28 72 5 27 60 26 18 6 62 4 9 44 52 41 46 37 51 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.19 10 0.42 11 0.26 12 0.26 13 -0.14 14 0.19 15 -0.15 16 -0.15 17 -0.15 18 0.04 19 0.04 2 -0.19 20 0.19 21 0.37 22 0.37 27 0.4 28 0.15 29 0.15 3 -0.68 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 0.31 5 0.31 6 -0.71 7 -0.71 8 -0.57 9 -0.57 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 9 1 3 acceptor 1 3 donor 3 4 8 18 cation 3 5 9 19 cation 3 6 8 21 cation 3 7 9 22 cation 5 4 6 8 18 21 rings 5 5 7 9 19 22 rings 6 13 14 15 16 17 20 rings 22 0 0 0 0 0 0 0 1 1