5281814 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 8 8 8 8 8 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 2 2 3 3 4 5 5 6 6 6 7 7 7 9 10 10 10 11 12 13 13 14 15 15 16 16 17 18 18 19 19 20 20 21 21 21 22 22 22 23 23 24 24 9 17 8 33 11 34 12 25 43 8 10 11 8 9 12 14 16 26 27 14 13 15 17 28 19 20 18 29 30 21 22 23 31 24 32 35 36 37 38 39 40 25 41 25 42 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 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 -0.6017 1.7128 4.0965 -0.8375 -7.1478 2.9027 0.5091 1.6956 0.531 4.1798 2.9247 -0.7788 -1.9855 1.7391 -3.3365 4.8577 -1.7982 5.1334 -3.8597 -4.0989 5.8149 4.7649 -5.1397 -5.3787 -5.8992 4.8862 3.9917 1.7579 5.1622 -2.6007 -3.2795 -3.7071 0.8167 4.8455 6.0769 6.7382 5.159 4.1262 4.2238 5.6749 -5.5334 -5.9655 -7.3459 2.6061 -1.3511 2.6739 -1.3014 -1.5727 0.6481 0.5935 -0.0502 1.9254 -0.0293 1.9807 -0.1232 0.6586 2.6212 0.0755 -0.704 1.9342 -2.0131 -0.5538 0.1487 -2.621 -3.0016 -1.107 -0.4048 -1.0325 0.6878 -0.6962 3.6595 -0.0359 2.5982 -0.6211 0.6338 -1.7181 2.0713 -1.8616 -3.1248 -3.3514 -2.6267 -3.8433 -3.3979 -1.5938 -0.3441 -1.9653 -0.5901 0.9589 0.0257 0.5605 -0.009 0.4959 0.1886 0.5498 -0.2236 0.8815 0.0832 0.233 -0.1536 -0.2773 -0.116 -0.2836 -0.5244 -0.4388 -1.2476 1.0516 -1.6318 0.6357 -1.2117 1.0875 -0.0443 1.3191 1.7262 -0.5989 -1.0888 -0.8214 -2.1649 1.9424 0.9852 -0.1007 -2.3759 -1.3285 -2.1162 1.4336 0.1879 1.0993 -2.1 2 -0.8766 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050981600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.266 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.699 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17530970159024640137 10411042 1 18337106762047418360 10693767 8 18339630205173163287 11059845 2 16985206547308493864 11991303 11 17463689788760686149 12107183 9 18128267679441579497 12166972 35 18202004339034551225 12236239 1 18201721803955135921 12422481 6 17489586723204014214 13009979 54 18059299768342408792 13150687 139 18190483708993960180 13533116 47 18272933859901673840 13551218 46 18343863325102975063 13690498 29 18263648372752208100 13862211 1 18334007276875089882 13911852 28 18267019466739583698 13955234 65 18270956977072053904 14347332 77 18338515231672897916 15081414 286 18262519311438867796 15196674 1 18335134302258841293 17980427 23 12247090023792632776 1813 80 18340496594460032412 18222031 100 18408878525415672778 193927 3 18334579027211128224 19784866 140 18114461171485715746 200 152 18338792425211058969 20028762 73 18343862225386346495 20645477 70 18261667159914655120 21267235 1 18409169913192700579 21279426 13 18260820471964299253 21641784 216 17095526141128954332 21682296 61 18411424986125289459 221357 26 18334575724507631204 22182313 1 18115284744677173564 22393880 68 17969207976153857117 2303208 19 17749393693560460843 23522609 53 18123504659373548640 23559900 14 17895197748138308056 23569914 152 17399478296992507559 23569943 247 18196658393231755251 2871803 45 18040709273000319289 34797466 226 16515689982738539461 46194498 28 17531243997823824876 465052 167 18272936003433414910 5104073 3 18199741462874892552 5372103 7 16299817415419486134 6669772 16 18262798592335525822 70251023 43 18409167684352880032 7970288 3 18410289190255581431 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 485.14 15 3.01 1.09 8.97 0.52 0.14 -12.81 1.39 -4.42 0.57 0.06 -0.44 0.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1062.624 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 262.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 21 20 19 4 14 9 11 7 6 17 5 10 2 12 3 15 13 8 18 16 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 35 1 -0.16 10 0.28 11 0.08 12 0.47 13 -0.01 14 -0.15 15 0.03 16 -0.29 17 -0.07 18 -0.28 19 -0.15 2 -0.53 20 -0.15 21 0.14 22 0.14 23 -0.15 24 -0.15 25 0.08 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.45 34 0.45 4 -0.57 41 0.15 42 0.15 43 0.45 5 -0.53 6 -0.14 7 0.09 8 0.08 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 acceptor 1 2 donor 1 3 donor 1 4 acceptor 1 5 donor 3 18 21 22 hydrophobe 6 1 7 9 12 13 17 rings 6 15 19 20 23 24 25 rings 6 6 7 8 9 11 14 rings 25 0 0 0 0 0 0 0 1 24