69852493 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 8 8 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 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 3 3 3 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 11 11 13 13 14 14 15 16 16 17 17 17 18 18 18 19 20 21 21 22 22 22 23 24 25 25 26 26 27 27 28 14 20 12 8 17 18 8 13 12 16 35 20 24 19 27 9 10 12 15 29 14 19 30 31 15 22 32 33 34 21 24 36 37 38 39 40 41 25 23 23 42 43 44 45 46 47 26 48 28 49 28 50 51 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 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 1 1 1 1 2 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 44 45 46 47 48 49 50 51 3.533 -2.4762 -3.8255 -6.0378 -1.9443 1.5074 6.4065 -4.7321 -4.2295 -5.1249 5.6168 -2.8164 -6.878 4.1074 -6.476 -0.5367 -3.6812 -3.0458 6.2858 2.1729 0.183 -8.3205 1.5641 0.1663 6.7352 7.3481 7.0076 7.4909 -4.7835 5.8297 6.0558 3.6924 3.8884 -7.184 -2.3605 -4.5653 -3.5518 -2.8077 -1.9859 -3.3899 -3.1278 -0.3208 -8.6666 -8.4851 -8.9249 2.1402 -0.2868 6.6176 7.7136 7.094 7.9653 0.8806 1.5153 -1.8495 -1.0746 0.2735 1.318 -0.2701 -0.7738 0.5172 1.5672 1.7587 0.8098 -0.0281 1.6694 1.2978 0.4093 -2.8527 -1.9536 0.4075 0.7164 -0.1947 -0.3541 -0.0432 1.1483 -0.0644 -1.312 -1.4792 -2.0393 2.599 2.192 2.4336 2.6845 1.2216 2.1085 -0.28 -3.4978 -2.3883 -3.488 -1.763 -1.2684 -2.967 -0.7855 0.0249 -1.4365 0.0915 -0.5079 1.6594 0.51 -1.7171 -2.006 -3.0139 -0.7207 1.4074 0.3994 0.0454 -0.5113 0.3234 -0.976 0.2253 0.2493 0.0779 0.1173 0.4451 -0.1179 0.3148 -0.1097 -0.5935 -0.6317 1.6125 0.1875 -0.6878 -1.6185 -0.3169 -1.6738 0.3444 1.4103 1.4408 -0.9072 0.2642 0.0862 -0.8682 0.8615 0.2822 1.2927 -0.245 -1.2571 -0.6652 -1.6152 -0.4494 1.4182 2.3954 2.0215 -2.3788 -1.2838 -0.3001 0.4796 -2.4666 1.1814 2.3229 2.3796 -1.8518 0.2643 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0429DD4D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 106.4851 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17561078133916579064 10076449 9 10737292334046723973 10299344 5 17894912915156379274 10319926 262 18342733039949977824 10883706 142 12175621763945517036 11315181 36 18342746251649526153 11331351 85 17458063763601308092 11524674 6 17917709115020132103 11638347 137 18408606959255567875 11719270 70 17989209235509441062 13782708 43 18187643630902335530 13885169 127 18335981986773634957 13914758 101 18334576819708883321 14347424 109 18413384359391699968 14840074 17 16370719331476891786 15183329 4 7925913694944153278 15348495 7 18201434839614634296 15352257 5 18040434382941793874 16994733 274 11743844650897145078 18608769 82 8214138547794640189 19377110 9 14117525302919831372 20281389 69 11671788152465650370 21150785 3 8790885194326421156 22224240 67 15841550773254570125 23522609 53 17678767590827490460 23559900 14 18269833284873314353 23569943 247 17096354047957419754 23576562 1 12902129642444796643 34797466 226 11602821277313564944 4073 2 17969507185593637696 4098825 35 8574440828260805244 445580 167 10015577290260883889 5085150 59 18273495680242351311 559249 180 18334013895925796035 59755656 215 18040715844584923874 59755656 520 18261106409485889743 6081469 158 18334008394120630829 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 539.58 25.14 2.16 1.27 13.39 1.01 0 6.85 -3.07 0.04 -0.28 1.16 0.28 -0.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1152.21 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 296.4 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 26 65 56 38 24 2 29 7 40 43 66 16 46 37 67 63 60 23 11 69 21 28 27 44 68 41 54 64 61 49 5 47 12 8 53 51 17 33 20 34 19 32 13 4 58 31 30 39 36 18 48 25 55 62 35 14 57 6 42 45 15 3 52 10 9 59 22 50 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.36 10 -0.15 11 0.14 12 0.54 13 0.17 14 0.28 15 -0.15 16 0.12 17 0.37 18 0.37 19 0.17 2 -0.57 20 0.39 21 -0.15 22 0.14 23 -0.15 24 0.16 25 -0.15 26 -0.15 27 0.16 28 -0.15 29 0.15 3 -0.84 34 0.15 35 0.37 4 -0.62 42 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.55 50 0.15 51 0.15 6 -0.62 7 -0.62 8 0.41 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 cation 1 4 acceptor 1 5 donor 1 7 acceptor 6 4 8 9 10 13 15 rings 6 6 16 20 21 23 24 rings 6 7 19 25 26 27 28 rings 28 0 0 0 0 0 0 0 1 9