69791079 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 10 12 12 12 13 13 14 15 15 16 18 18 19 19 20 21 21 22 23 24 24 24 25 25 25 10 39 22 25 9 11 27 10 11 11 17 30 14 17 16 17 9 10 13 15 26 14 16 18 19 28 21 20 29 24 22 31 20 32 33 23 34 23 35 36 37 38 40 41 42 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 10 1 4 8 26 3 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 -3.3957 6.7665 -2.9165 -1.8727 -0.6353 1.6742 0.7062 -4.4049 -4.2192 -3.1956 -1.8302 3.1065 -5.7027 2.9086 -5.3279 1.9561 0.6402 4.4018 -6.803 -6.6159 4.0365 5.511 5.3278 2.0287 7.8553 -3.2266 -2.7947 -5.8623 -5.1953 -0.6479 4.567 -7.806 -7.4732 3.919 6.1414 2.5464 1.0249 2.5406 -2.5704 8.7783 7.8622 7.8675 -2.3901 -0.6534 1.3547 -0.7842 1.185 1.491 -0.7085 -0.5284 0.8566 -1.4426 0.5093 -0.4257 -1.0429 0.96 1.71 -1.2069 0.6281 -0.9697 -0.186 1.1887 1.7745 -0.1324 1.2412 -2.6952 0.2668 -2.013 2.3562 -2.1132 2.7852 2.1963 -2.0403 -0.5906 1.8555 2.853 1.9565 -3.1308 -3.1336 -2.984 -2.8989 -0.3199 0.9499 0.8002 -0.9523 0.0846 -0.1015 0.0711 -0.0878 -0.1069 0.0714 0.1118 -0.0065 0.1015 -0.0353 0.0549 0.2423 -0.0597 -0.0095 0.1159 -0.0385 0.1036 0.2403 0.112 -0.1238 0.0379 -0.076 0.2385 0.0118 1.0382 -0.1943 0.3441 -0.1009 -0.1706 0.1923 0.3389 0.1107 -0.213 -0.1326 -0.6221 0.2713 1.1621 -1.0252 0.0629 0.8679 -0.9447 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0428ED6700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.6211 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.035 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18334289907715123832 10050765 1 18048878490382319208 10299344 5 18260551125769165980 10595046 47 18411136931427161705 10835480 77 18263075527532058333 10968037 39 18408041810558472239 11089746 13 17561359595517816417 11135926 11 18336816525005712470 11315181 36 18202005434646967217 11524674 6 17203890777563369567 11719270 70 18412822461336280234 12107183 9 17691408508296510745 12166972 35 18186524319270474004 12236239 1 18408324401651842373 12516196 113 18060135444519000073 12788726 201 17417533497764764449 12838862 33 18338780265319536097 13533116 47 15984831376160177031 14251764 18 18260546732254960064 14251764 46 18411981356188540465 14341114 176 18411704283231658821 14933364 13 18410013238632583044 15183329 4 18408037399405584809 15196674 1 18410011060967840099 17844677 252 18410862065946885133 1813 80 16805608049357291277 18608769 82 18335707199952632691 18681886 176 18412258476195124360 21267235 1 18409173211637913072 21315763 28 18410011057063217465 21709351 56 18260260875979221252 22224240 67 18335417976643273522 23035841 295 18410856563940038136 23522609 53 18118714116843700236 23536379 177 18409167705743294289 23559900 14 18341887550084780041 239999 70 18271531909820479758 24771293 8 18197483229696511144 3004659 81 18333731321226792456 335352 9 18410574006663237276 34797466 226 17489033746412716292 350125 39 18409166619591451844 3545911 37 18410855451654453657 4073 2 17968382354827891698 4214541 1 18410575089559660257 4325135 7 18408041814426145844 5104073 3 18409164432730081161 559249 180 18410291419828131743 59755656 215 18409733933010015446 59755656 520 17240481433445496699 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 477.84 19.42 2.06 0.63 3.01 0.7 0.02 -2.6 -0.77 -0.41 0.12 -0.13 0.08 -0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1059.519 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 250.2 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 37 12 49 46 8 4 58 57 9 6 25 53 56 11 13 40 28 15 30 7 45 2 54 16 47 42 19 51 41 33 35 26 34 43 32 20 23 52 3 31 22 5 10 48 39 21 27 44 29 55 18 50 17 14 24 36 38 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.68 10 0.67 11 0.55 13 -0.15 14 0.31 15 -0.15 16 0.17 17 0.72 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 0.14 25 0.28 27 0.4 28 0.15 29 0.15 3 -0.55 30 0.4 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 39 0.4 4 -0.7 5 -0.55 6 -0.62 7 -0.62 8 -0.14 9 0.1 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 donor 1 5 donor 1 6 acceptor 4 3 4 5 11 cation 4 5 6 7 17 cation 6 12 14 18 21 22 23 rings 6 3 4 8 9 10 11 rings 6 6 7 12 14 16 17 rings 6 8 9 13 15 19 20 rings 25 1 0 1 0 0 0 0 1 17