4090696 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 7 7 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 5 1 1 1 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 15 15 16 16 17 17 18 19 19 20 21 21 21 22 22 22 12 13 11 14 18 21 7 8 9 23 11 14 15 10 11 24 12 25 26 13 27 28 14 29 30 31 32 33 34 16 17 18 35 19 36 20 20 37 38 22 39 40 41 42 43 1 1 2 2 1 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 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 7 5 10 11 24 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 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 5.4215 0.2618 0.2697 -4.5703 3.0268 -0.1643 1.9062 4.3703 3.0431 2.0254 0.5681 5.4294 4.171 0.6033 -1.5449 -2.3974 -2.0421 -3.7414 -3.3863 -4.2359 -3.986 -5.0283 2.8578 1.9289 4.3235 4.553 3.2392 2.0841 2.606 2.4228 6.4209 5.2838 4.0003 4.2427 -2.0226 -1.4047 -3.77 -5.2814 -3.1465 -3.6396 -4.6166 -5.8945 -5.3955 0.9131 1.4425 -3.1989 1.1138 0.6457 -0.8859 -0.1083 0.3027 0.4498 -1.5869 0.283 1.148 1.2872 -2.0222 -0.914 0.1259 -1.9817 0.0984 -2.0088 -0.9687 2.4066 3.4586 1.6453 0.1155 0.515 -0.7632 -0.5963 0.766 -1.9081 -2.1101 0.8767 2.2174 2.3593 1.1185 0.9205 -2.7923 -2.8358 -0.9944 2.5589 2.5268 4.465 3.3527 3.3436 1.1049 -0.2484 -0.5808 -0.3013 -0.3917 -0.3115 -1.048 -0.991 1.1062 -0.7554 -0.4925 -0.304 1.6851 -0.5393 0.0704 -0.3065 0.8207 0.0656 1.1931 0.8156 -0.4525 -0.1383 -0.5715 -2.1208 -2.0634 -0.8212 1.3429 1.5237 0.1073 -1.6328 -0.68 -0.4987 1.53 2.7643 -0.9437 1.1602 1.7833 1.1103 0.2374 -1.485 -0.2551 -0.7999 0.8869 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003E6B4800000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.6254 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.672 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18335133181614970146 10646746 165 18410015424696914893 10912923 1 17167865309143955148 10968037 57 8790589430484516845 12107183 9 17897432892337702402 12236239 1 17603587474055176660 12403259 118 18261671575267785452 12403259 415 18343311365854611574 12507560 40 18410297999153975055 12549972 3 17753921340615205331 12596602 18 17023465377357565000 12633257 1 17530682108627247853 12670546 56 16950838227880373390 12892183 10 18113895022013806698 12969540 114 17275102842690321028 13103583 49 17022616490114538088 13140716 1 17830463039197034739 13540713 4 18265352624655767367 13675066 3 18342463689782105070 14178000 22 18271800271887716502 14178342 30 18114187440799458123 14341114 328 17458059387393330480 14466204 15 18409446990181409824 14790565 3 18263372554485290020 14848178 96 18269837510720206689 15375358 24 18411138022005898559 1601671 61 18334298660684367172 17980427 23 17894635884980424837 17980427 26 18048018693775246231 1813 80 14634864224234898958 18186145 218 17560528394828950886 19141452 34 13190338002129457923 193927 3 11963388518518198218 19784866 170 18409450280189265660 20645477 56 18059018409667229790 21033648 144 16772944951925900728 21033648 29 18201710786747200960 21279426 13 18271537381830140110 212916 134 18409438202593621010 21388113 180 18129932503033522800 21401589 2 18337399232362401585 21421861 104 17314501535753713880 21452121 103 18341608166777935758 22182313 1 18269012958450759807 23557571 272 18337406988450390999 23559900 14 18263935345324272950 341906 21 18335136496712472344 495365 180 18129371601726103999 5104073 3 18262244305146466523 573450 72 17748823059367058963 90316 7 17022615373554936397 9862522 239 18410002265128331135 9981440 41 18408323272508298603 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 419.31 11.56 2.98 1.17 3.71 0.44 0.34 8.59 2.05 -4.1 -0.11 1.02 -0.03 1.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 888.063 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 233.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 4 59 54 22 67 29 60 74 50 76 44 62 61 38 33 10 57 40 41 25 71 56 32 46 18 75 7 49 72 55 43 35 52 66 70 69 34 19 68 45 17 51 77 6 64 39 23 26 27 11 53 5 58 13 21 15 20 47 73 36 3 24 28 48 16 65 8 42 9 37 31 63 30 1 2 14 12 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 26 1 -0.56 10 0.06 11 0.57 12 0.28 13 0.28 14 0.57 15 0.12 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.57 20 -0.15 21 0.28 23 0.45 3 -0.57 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.36 5 -0.96 6 -0.24 7 0.56 8 0.5 9 0.5 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 5 6 7 10 11 14 rings 6 1 5 8 9 12 13 rings 6 15 16 17 18 19 20 rings 22 1 0 1 0 0 0 0 1 4