4781 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 7 7 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 2 3 3 3 4 4 5 5 5 5 6 6 6 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 7 8 4 7 11 8 12 6 7 8 24 9 25 26 10 27 28 13 29 30 14 16 15 17 31 32 33 18 34 19 35 20 36 21 37 22 38 23 39 22 40 23 41 42 43 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 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 35 36 37 38 39 40 41 42 43 0.4591 2.0818 -0.3558 0.186 1.6509 3.0072 0.541 1.3514 3.1113 4.4899 -1.7422 -0.1218 4.6091 -2.1592 0.3172 -2.6863 -0.8627 -3.5135 0.017 -4.0406 -1.1628 -4.4542 -0.7229 1.5944 3.1831 3.7953 2.3499 2.9408 4.6736 5.2674 4.4647 3.8644 5.6018 -1.469 0.8507 -2.4314 -1.1572 -3.8354 0.3499 -4.7755 -1.723 -5.5089 -0.9552 -3.0951 0.8807 -0.8608 0.3512 -1.3669 -1.5889 -1.9201 0.1041 -0.8724 -1.0704 -1.071 1.6419 -0.3314 -2.2241 2.7923 -0.1248 1.7594 -2.4299 4.053 -0.3308 3.0203 -1.4833 4.167 -1.8441 -2.6622 -1.2204 -1.246 0.2036 -2.1384 -0.7088 0.745 -0.6897 -0.4882 -2.9677 2.7654 0.7469 0.9058 -3.322 4.9467 0.3972 3.1097 -1.6443 5.1487 0.1715 2.1247 0.2923 0.7852 1.3601 0.7154 0.4974 1.527 -0.6307 -1.2606 0.0232 0.2572 -2.5839 -0.6455 0.9169 0.4281 -0.9212 -0.9083 0.4011 0.1654 -1.4368 -0.5028 -0.7756 2.3446 0.5731 1.3838 -1.3254 -0.5124 -1.4259 -0.5776 -2.4469 -3.3017 -3.0174 -1.0261 1.8596 1.0213 -1.5221 -1.4377 0.921 0.4966 -2.3631 -0.7058 -1.1781 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000012AD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.2418 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 17201337802391171616 104564 63 18263924341411838103 10764073 3 13897455744096634170 10871710 139 18116739347057634380 12035759 4 18114472162491707708 12054548 360 18410852140123729741 12553582 1 18408597059472287483 12788726 201 18263089837924985030 13140716 1 18194372564396360809 13149001 5 17900835043207325562 14347332 77 18267594498837176158 14363568 33 18189911975009627505 14790565 3 17836088870977357177 14910302 57 17772489906022800270 14955137 171 18194712399700016531 15210252 30 18113619023062467228 15475509 8 18129964294665595431 16945 1 18052516803837800083 17357779 13 18196061448885290669 17980427 26 15408333429898477840 1813 80 18340767130181322479 20600515 1 18197199537524542050 20691752 17 18334851757544844714 21285901 2 17987812795090682943 21330990 113 17559693753581092550 22182313 1 18056732404992144296 22907989 373 18192711137738959261 23557571 272 18340478990042856330 23558518 356 17756145583554754635 23559900 14 18057883744017265111 23566358 27 17906183102573167091 2748010 2 18124842786050261944 352729 6 17331105101814950347 4409770 3 17977362963866204091 532947 4 18050010183794161276 57262259 84 18129112129998427340 59444896 2 17618840942390023921 6287921 2 17839454828108877135 7164475 11 18264488382698967990 7364860 26 18051968418482417633 81228 2 18044080264456652201 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 451.63 6.73 4.66 1.68 1.86 5.6 -0.29 -5.85 -3.83 -1.87 -0.66 1.98 0.21 0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 968.582 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 248.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 6 17 18 2 5 16 7 8 3 14 10 4 9 13 15 12 11 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 29 1 -0.57 11 0.12 12 0.12 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.18 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.18 40 0.15 41 0.15 42 0.15 43 0.15 5 0.12 7 0.57 8 0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 1 acceptor 1 13 hydrophobe 1 2 acceptor 1 5 anion 5 3 4 5 7 8 rings 6 11 14 16 18 20 22 rings 6 12 15 17 19 21 23 rings 23 0 0 0 0 0 0 0 1 2