42628509 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 48 49 50 51 52 53 54 55 56 57 58 59 8 7 7 7 7 7 7 7 6 6 6 6 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 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 21 22 22 23 23 24 25 25 26 26 27 27 28 29 30 31 31 32 32 30 9 10 13 11 12 14 19 20 48 20 21 20 24 21 22 49 27 30 56 11 33 34 12 35 36 37 38 39 40 15 16 41 42 43 17 44 18 45 19 46 19 47 23 25 26 24 50 51 28 52 29 53 28 29 54 55 31 32 57 58 59 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 2 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 -1.7646 -3.1737 -5.9555 2.2805 3.2598 4.6194 4.2968 -0.0758 -4.1686 -3.6065 -5.5075 -4.9628 -1.8106 -7.2602 -1.3801 -0.8825 -0.0213 0.4763 0.9069 3.4432 4.3938 3.1983 5.6594 5.7118 3.3172 1.988 1.0157 2.226 0.8968 -1.3589 -2.2474 -3.5137 -3.8389 -4.3068 -3.6732 -2.8891 -6.246 -5.4104 -4.8477 -5.2938 -7.6109 -7.2348 -8.0092 -2.0729 -1.2004 0.3022 1.1569 2.479 5.1671 6.5632 6.6623 4.254 1.8675 2.3329 -0.0029 0.099 -1.8546 -4.1512 -3.9474 3.3129 -2.0064 -1.382 -3.2624 -1.1341 -3.1216 1.0092 4.4842 -3.0832 -0.7342 -2.5845 -0.3113 -2.3203 -0.947 -3.4759 -1.4776 -3.7886 -1.7906 -2.946 -2.4674 -0.4031 1.8825 -0.9514 -2.3296 3.1148 1.5173 3.617 3.9822 2.3846 4.291 5.4586 5.4627 -3.9244 -3.4515 -0.8482 0.0712 -3.3871 -2.3837 -0.0374 0.5867 -0.0709 -0.6909 -1.7329 -4.1473 -0.585 -4.6898 -1.1345 -4.2434 1.4514 -0.355 -2.8511 3.4119 0.5872 4.9392 2.0349 5.3604 6.3076 6.3173 4.6359 -0.8992 0.1033 -0.0733 -0.0584 -0.0114 -0.1056 0.0357 0.2479 0.0899 -0.4885 0.6394 0.0805 0.063 0.424 -0.5889 0.6748 -0.6296 0.6344 -0.0177 -0.0584 -0.0128 0.0887 -0.0582 -0.1039 0.7315 -0.501 0.1944 0.7841 -0.4481 -0.2824 -0.013 -0.4412 0.7122 -0.9348 -1.5783 -0.2923 0.5231 1.715 1.1381 -0.4551 -0.1329 1.4894 0.276 -1.0883 1.2077 -1.1442 1.1664 -0.2312 0.3219 -0.0598 -0.1419 1.1961 -1.0467 1.2885 -0.9347 0.7359 0.5356 -0.2396 -0.9926 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 028A759D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 124.3528 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.899 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 16892535219158420738 10439779 11 17620462945426259336 10675989 125 18265897041429609312 10864689 126 17185604515839470909 1100329 8 17906447732476841052 11204353 107 17759247298057975841 12677640 9 18197215841890979153 12925494 130 18193838365603319771 13347071 3 18340487764487222005 13590594 115 18409173190295303115 13617811 41 16181279323689274035 13692114 37 17907838627380709256 14028597 1 17677033678386245090 14681490 219 18409448093839817858 14725015 67 18410288099533802906 15320467 1 18411136965174924781 15351339 4 17903618710908255197 15400415 2 17113538672214605769 15483637 11 18193556671029213381 15927050 60 17907854007954638685 15968369 153 18199164265997887677 16993438 75 18046637706943704825 18335252 114 18411129252057869895 20775438 99 17406256747069314623 21133410 90 17345739811696937313 21344244 78 18044913737532202490 3103668 31 18265903458500678694 4760202 170 18338222883079015751 513532 50 18058182789894821990 59520647 119 18120374259870310981 653340 110 18339353072719118456 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 617.81 12.96 8.89 0.76 9.58 12.83 -0.02 -9.27 -1.07 2.8 0.58 0.11 0.11 1.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1322.049 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 338.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 13 17 43 22 16 3 37 14 36 11 12 38 19 35 40 7 30 39 28 10 34 42 23 18 41 5 4 29 24 31 15 25 21 32 27 9 8 26 33 20 2 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 48 1 -0.57 10 0.37 11 0.27 12 0.27 13 0.1 14 0.27 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.1 2 -0.84 20 0.72 21 0.41 22 0.1 23 -0.15 24 0.16 25 -0.15 26 -0.15 27 0.12 28 -0.15 29 -0.15 3 -0.81 30 0.62 31 -0.14 32 -0.3 4 -0.6 44 0.15 45 0.15 46 0.15 47 0.15 48 0.4 49 0.4 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.37 57 0.15 58 0.15 59 0.15 6 -0.62 7 -0.6 8 -0.55 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 cation 1 3 cation 1 32 hydrophobe 1 4 donor 1 7 donor 1 8 donor 4 4 5 6 20 cation 6 13 15 16 17 18 19 rings 6 2 3 9 10 11 12 rings 6 22 25 26 27 28 29 rings 6 5 6 20 21 23 24 rings 32 0 0 0 0 0 0 0 1 18