60193986 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 60 61 62 63 64 65 66 67 9 8 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 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 1 1 1 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 16 17 17 17 17 19 20 20 21 21 21 22 22 22 23 23 24 24 25 25 25 26 26 27 27 28 28 30 30 31 31 32 33 33 34 35 35 35 32 18 20 60 29 35 9 10 16 11 14 18 13 19 25 9 10 11 12 38 39 36 37 40 41 13 15 14 20 42 19 24 26 43 44 18 21 22 45 27 46 47 23 50 51 23 48 49 52 53 28 54 55 56 57 30 31 29 58 29 59 32 61 33 62 34 34 63 64 65 66 67 1 2 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 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 14 6 20 13 42 2 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 60 61 62 63 64 65 66 67 5.3928 -1.63 -3.0359 -4.4407 2.0421 -0.8921 -3.5352 0.1173 1.2247 0.8271 0.208 -1.3375 -2.3695 -2.2822 -1.8781 2.8099 0.7612 -0.6891 -3.267 -2.6887 0.9794 1.5328 2.2183 -1.3649 -4.8659 4.1201 -4.1521 -2.2398 -3.6121 4.1501 5.3039 5.364 6.5178 6.5478 -5.8366 0.3889 0.9483 1.6773 0.9684 1.1864 0.095 -2.9403 2.2636 3.0197 1.3293 -3.5613 -1.8818 0.9021 2.223 1.1837 0.1979 2.4034 3.1418 -0.3011 -5.5319 -4.8655 -5.205 -5.2109 -1.8336 -3.2875 3.2384 5.2961 7.4396 7.4927 -6.2293 -6.0661 -6.3447 3.4944 -4.4215 -3.9069 4.8244 0.3196 -2.5247 0.0894 -0.2832 0.6568 -0.098 -1.6913 0.2623 -0.6231 -2.0991 1.5549 1.2662 -4.2106 -3.741 1.4179 -2.5365 -5.6346 -4.6629 -5.7173 2.8314 -0.4603 1.573 2.4946 3.9158 3.7487 2.4076 1.0231 2.6923 1.3079 2.1423 4.5885 0.6729 -1.0069 0.3579 1.7163 -2.1204 -1.6408 -2.5812 2.2067 0.8817 -3.4834 -1.9926 -2.4026 -5.0932 -3.9473 -5.7032 -6.3579 -6.6885 -5.3635 2.9923 0.0009 -1.5368 -0.239 2.3098 4.8971 -4.1687 2.8507 0.3695 0.8795 2.3641 3.9126 4.2456 5.5493 2.1829 -0.9529 1.8382 -0.5351 -0.574 0.1653 0.2672 0.0678 0.6086 -1.2995 0.6978 0.0965 0.2956 0.4748 -0.1204 -1.3079 -0.7078 -0.5157 0.0124 1.8808 -1.2604 0.5495 -0.3444 -0.4321 0.4257 -0.6324 -0.123 -0.5708 -0.4137 0.4848 -1.1243 1.1104 -0.499 0.6185 -0.3633 -1.9472 -1.8981 1.5608 0.6926 0.4945 1.7866 -0.2581 -1.464 -2.3152 -1.3083 2.2529 2.6084 1.3365 1.0023 -2.3322 -1.0003 0.1209 -0.8171 -0.5759 -0.3084 0.2506 1.4408 0.0045 -0.8042 2.7402 0.8753 -1.9925 -0.8816 1.1057 -1.1306 0.6514 -0.4963 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967CC200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 109.6534 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.082 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18193278486704008365 10290309 65 18411986844961767368 10319688 45 17906732862549419588 10319926 262 18338789109770886344 10411042 1 17831027084694008379 10864689 126 18196102054324538470 10930396 42 17910089628346510320 10940486 97 18189909797883449412 11049842 53 18044119928774705716 11377469 6 17315350590964552220 12107183 9 18044082476787075872 14394314 77 17906732862059777306 144659 178 17331683440984554040 14659021 117 17908691071320575432 14844126 61 18119808272920648938 14849402 71 17620197525190476633 15082195 135 18122885557080184989 15230672 131 18336271159692730430 15439362 3 18120938304533431932 15927050 60 18340206293510346167 16114785 44 18199452432760680772 18470217 77 17622698227165080648 18681886 176 17403166003426101825 19246450 95 18339905053979960242 19311894 1 17833829757103327314 21033648 29 18343291592327354392 21133410 127 17825391782575577220 21133410 32 14619080876789713516 21133410 52 15750629232952539660 21796203 349 17034202250137063323 22311459 1 18336554901979324937 23559900 14 17906729211621463665 24771750 20 18049175375226824647 255183 313 18055092092352376091 3882209 13 16974749509271804374 5080951 261 17898825085076593524 508706 21 18339354266499156056 5265222 85 18191893243723563806 5776283 40 17903374614255929158 6673363 416 17111580437901013548 6700243 42 17261356933562934780 9896288 288 18335143149986072874 9981440 41 18408889524974766849 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 680.46 12.09 9.07 1.27 9.75 10.47 -0.36 -20.1 -1.21 -0.36 0.78 0.76 0.29 3.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1490.426 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 374.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 43 6 44 18 16 12 34 22 45 40 21 10 23 3 13 47 36 14 25 38 7 41 42 37 19 27 20 28 26 15 29 17 39 9 32 2 24 31 46 8 11 33 35 30 5 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 39 1 -0.19 10 0.21 11 0.3 12 -0.16 13 -0.33 14 0.48 16 0.41 17 0.05 18 0.58 19 -0.15 2 -0.57 20 0.28 24 -0.15 25 0.26 26 -0.14 27 -0.15 28 -0.15 29 0.08 3 -0.68 30 -0.15 31 -0.15 32 0.19 33 -0.15 34 -0.15 35 0.28 4 -0.36 5 -0.69 54 0.15 58 0.15 59 0.15 6 -0.66 60 0.4 61 0.15 62 0.15 63 0.15 64 0.15 7 0.05 8 0.16 9 0.21 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 12 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 7 cation 4 17 21 22 23 rings 4 5 8 9 10 rings 5 7 12 13 15 19 rings 6 15 19 24 27 28 29 rings 6 26 30 31 32 33 34 rings 6 6 8 11 12 13 14 rings 35 1 1 0 0 0 0 0 1 1