60451502 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 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 6 6 6 7 7 8 8 8 9 9 9 10 11 12 12 12 13 13 15 15 16 18 18 19 19 20 20 21 22 23 24 25 26 26 26 27 27 27 14 16 23 11 26 17 25 14 17 33 10 14 15 25 37 10 11 13 16 20 17 18 19 23 28 21 22 29 21 30 22 31 24 32 34 35 24 36 27 38 39 40 41 42 43 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 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 1.455 7.7491 3.2595 -0.6899 -7.5814 -0.436 1.857 -6.8147 4.3131 3.0923 4.3621 -2.6472 5.4575 0.9209 -5.4254 3.0768 -1.1671 -3.2319 -3.4517 5.5555 -4.6209 -4.8408 6.6509 6.6999 -7.7771 3.4137 -9.1791 5.4578 3.8942 -2.6438 -3.0145 5.6734 -0.954 -5.0634 -5.3972 7.6299 -7.1629 2.4407 3.666 4.1216 -9.9023 -9.3506 -9.3202 2.7912 0.9184 -1.868 -1.1254 -1.7435 1.0866 0.3772 0.4622 0.2293 0.9539 -1.1565 0.0802 0.9301 1.2538 0.3345 2.2565 -0.0559 1.3341 -1.0464 -1.8414 1.4611 -0.9193 0.2452 -1.1406 -0.5445 -3.2796 0.0068 2.0068 2.9155 2.231 -2.0308 -2.915 1.9035 2.4431 -1.8356 -1.6723 1.4091 -3.6824 -3.7476 -3.5401 -0.7989 0.4566 0.7622 -0.8881 0.93 -0.5704 0.5123 -0.1447 -0.2621 -0.0555 0.1803 -0.0473 -0.2774 -0.1989 0.1567 0.3333 -0.3441 0.1724 -0.7302 0.1484 0.3357 -0.0144 0.0303 0.3434 -0.0064 0.5624 0.4107 0.0256 -0.6975 0.0953 0.4813 -0.9882 0.5049 -0.1605 -0.0663 -0.572 0.4909 -0.1463 0.5898 0.3157 -0.9981 0.2602 -1.4918 -0.0582 1.0772 -0.6828 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039A6AAE00000008 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.0031 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 16702301277800472952 10162869 55 18341323488003458287 10165383 225 18200869678676618112 106641 1 18131064957492345256 10670039 82 14851874838571931983 10906281 52 18115889481015828484 11456790 92 18271821129367193225 11578080 2 13109864643097817755 11638347 137 15913334567854719164 11719270 70 18343022190007320886 12166972 35 18412828001548920657 12236239 1 18412547626600223905 12516196 113 18341892978986550440 12596602 18 17489872613992407362 13073987 5 18201441320409242321 13402501 40 18334576824499540810 13533116 47 18341615936173379145 1361 2 18411139108491115530 13685833 64 18408041801309265121 13835254 42 18058454210126869344 13885169 127 18335981987702023805 14170010 4 18410012143647927280 14251764 18 18412829092343356801 14251764 46 15791449331211884265 15183329 4 18335993007817627837 15419008 47 17168136845946483413 16120349 18 18340201994485667200 1768 124 18343301461581432230 17857418 61 18412545413800302101 21130935 74 18272091535142218042 21197605 99 18413671292939859238 21267235 1 18335143076575982940 21315759 40 14562529574488069369 22224240 67 18272925051836106320 23559900 14 18338513157156656673 23569943 247 17974289820124480770 249057 25 18271258183376656369 249057 3 18260548952710912471 3004659 81 18186802491174136416 3103668 31 17604420779115449245 335352 9 18260832621898823566 34797466 226 16917353640986986048 4073 2 17968382375949235290 4340502 62 15267062532311765764 5283156 175 18343023285977932825 59755656 215 17458341927616746195 59755656 520 17386000724468066115 6004065 56 18410012160859503648 6441014 3 17116640939144479022 99344 41 18412826872383594887 9962374 69 18336541737545587263 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 519.67 24.24 2.5 0.76 29.83 0.41 -0.03 6.47 3.61 -2.96 -0.73 -0.52 -0.09 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1114.997 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 290.8 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 8 16 28 43 27 12 20 30 21 36 37 17 24 22 41 10 23 11 42 25 31 15 29 14 13 6 34 35 38 33 3 18 39 4 44 1 32 19 26 9 5 40 7 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.08 10 0.17 11 0.08 12 0.09 13 -0.15 14 0.44 15 0.12 16 -0.11 17 0.54 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 0.19 24 -0.15 25 0.57 26 0.28 27 0.06 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 37 0.37 4 -0.57 5 -0.57 6 -0.49 7 -0.57 8 -0.55 9 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 donor 5 1 7 10 14 16 rings 6 12 15 18 19 21 22 rings 6 9 11 13 20 23 24 rings 27 0 0 0 0 0 0 0 1 25