20885157 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 44 45 46 47 16 8 8 7 7 7 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 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 13 13 14 14 15 15 16 16 17 18 19 20 20 20 21 23 23 24 24 25 25 26 18 21 12 22 7 8 11 9 10 12 17 22 43 9 27 28 10 29 30 31 32 33 34 13 35 36 14 37 38 39 15 16 17 40 19 41 18 19 42 21 22 23 24 25 44 26 45 26 46 47 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 1 2 1 1 1 2 1 2 1 1 1 1 2 2 1 1 1 1 2 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 44 45 46 47 3.5427 -2.8075 3.713 -4.916 -3.2495 1.9435 -3.4523 -5.31 -2.7959 -4.6997 -5.5323 -2.427 -5.1864 -0.981 -0.1633 -0.4232 1.2189 1.7853 0.9532 3.6981 3.9298 3.1418 4.0497 4.5071 4.616 4.8449 -3.1338 -3.0606 -4.9914 -6.4013 -1.7097 -3.0711 -5.1015 -4.9611 -5.2374 -6.623 -5.8409 -5.336 -4.1598 -0.6131 -1.0452 1.3701 1.4779 3.8814 4.7006 4.8803 5.2887 1.6757 2.9848 -0.4054 -1.4545 0.8739 0.5422 -1.5892 -0.2332 -0.3784 1.001 -2.6309 1.9348 -3.8947 1.8096 1.257 2.2456 1.107 1.586 2.1459 -0.7535 -0.0446 -0.1495 -2.1109 -0.7043 -2.7591 -2.0554 -2.4621 -1.702 -0.2819 -0.1265 -0.4823 -0.3302 1.1322 1.8969 -2.7464 -2.5148 -4.7109 -3.7684 -4.2276 0.918 2.6832 2.5303 0.6008 -2.6799 -0.1744 -3.8102 -2.5555 0.799 -0.6361 -2.8363 0.195 0.2659 -1.7461 0.214 -0.5225 0.8808 0.1397 -0.4171 -0.1206 0.3521 0.1064 -0.8788 1.3013 -0.6738 0.5159 1.5003 -0.5432 0.6372 -1.7741 -0.6207 1.7326 0.476 1.6532 0.7923 -0.8058 -1.5724 -0.5126 0.8322 1.9417 1.1521 -0.4329 -1.4677 -0.3972 0.0259 1.4298 0.1714 -1.8111 2.0777 2.4293 -2.6494 -1.5323 2.663 0.4095 2.5089 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 013EAEA500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.2011 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.611 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10042902 136 18335144129449865902 10928967 22 18337408061981920203 10981352 41 17845374521920721391 11135609 99 18339071576763826522 11720765 8 12180382632314254808 11796584 16 18263917756989875985 12422481 6 17632306696145291111 12633257 1 18058747826896302665 14251751 18 18408316666325941747 14341114 328 12895056410796072848 14347332 77 18334011727236616231 14848178 5 18408598149982510903 14848178 96 7997702999254113351 14910302 57 18260537901486149821 14950920 106 14836136411620365151 15510800 12 18202003200894994223 17138139 8 18260835912266382714 17857418 61 18408038494384816323 17959699 21 9007061283248699949 19438510 23 11526790091250798994 1979834 28 16773801398004880926 19958102 18 18042670738158259989 20403669 9 18343584040554108919 20626108 58 18260829272220172860 20691028 202 10883049080151676351 20775530 9 18198073675613472767 21049683 118 15617500793471182952 21223535 225 15068890928386566670 21302155 148 10087639299673365391 21781051 124 18040729043895241569 23559900 14 18411417297759614604 23572383 38 18200589194608166479 25222932 49 18198617916425498230 3004659 81 18114186298243010518 316301 35 18339921636147179875 3472631 163 10592049055113551379 38570 142 13038898989219511090 439807 62 18187086204636267779 44062 13 18335984177755055937 463206 1 18334579023153733219 50009960 94 18120061083080690554 5104073 3 18059860588656533761 59682541 52 15357963573869821067 613672 6 17989488502777820845 633830 44 15575010411587332204 66674814 147 17385719163006596970 6823239 73 17845670200221793982 7808743 9 9727629518757129281 7970288 3 18050281471594080490 960060 61 17603311457348850974 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 512.24 13.47 3.71 1.65 9.56 1.96 -0.66 12.54 1.07 2.84 0.81 -2.56 0.03 0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1096.779 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 283.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 5 12 15 7 9 6 18 8 4 19 2 16 10 14 11 13 20 17 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 33 1 -0.2 10 0.3 11 0.27 12 0.54 14 0.09 15 -0.15 16 -0.15 17 0.12 18 0.1 19 -0.15 2 -0.57 20 0.09 21 0.1 22 0.54 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.57 4 -0.81 40 0.15 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.66 6 -0.55 7 0.27 8 0.27 9 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 donor 6 14 15 16 17 18 19 rings 6 20 21 23 24 25 26 rings 6 4 5 7 8 9 10 rings 7 1 6 17 18 20 21 22 rings 26 0 0 0 0 0 0 0 1 2