53377403 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 16 16 8 8 8 8 7 7 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 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 18 18 22 23 23 24 24 25 25 26 26 27 27 28 17 19 21 9 16 20 42 20 22 19 21 41 21 22 43 10 11 14 12 31 32 13 29 30 13 37 38 35 36 15 33 34 17 18 17 39 40 19 20 23 24 25 26 44 27 45 28 46 28 47 48 1 1 2 1 1 1 1 2 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 2 1 1 1 2 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 1.2098 -1.6708 5.1117 1.7528 -0.1587 -3.1605 -0.9533 -3.2733 5.119 5.2811 6.4314 6.7388 7.4894 3.8964 2.6578 4.0102 2.7379 1.3063 0.415 0.8806 -1.9316 -3.8085 -5.2892 -5.9002 -6.0692 -7.2914 -7.4602 -8.0713 6.3846 6.6838 4.6107 5.1176 4.0347 3.8047 8.0041 8.2485 7.1434 6.8264 4.1843 4.0007 -1.3461 1.4463 -3.9239 -5.3104 -5.6421 -7.7673 -8.0684 -9.1544 1.9345 3.0565 1.2156 -2.4545 -2.4186 -1.1512 0.4938 1.0852 -0.197 -0.4829 -0.7665 -0.1318 -0.3699 -0.8757 -0.0903 1.9683 1.2292 -0.527 0.4761 -1.8465 1.4872 -0.151 -0.2003 -1.1001 0.6526 -1.1472 0.6057 -0.2942 -1.8604 -0.3688 0.0905 -1.5475 -0.9072 -1.9066 0.5474 -1.1519 -0.7345 0.9214 2.1488 2.9368 -0.4438 -3.3508 1.8449 -1.7701 1.3407 -1.8475 1.263 -0.3321 -0.2795 0.9331 0.2749 1.7141 0.4846 -0.4518 0.115 0.2391 -0.0204 -1.5202 0.5332 -1.8067 -0.4971 0.6284 0.354 -0.2649 -0.0357 0.462 0.1446 0.8558 0.3982 -0.1581 -0.2581 -1.1312 0.5228 -1.2237 0.4305 -0.4428 0.6019 1.5218 -2.1654 -1.7294 1.7171 0.2691 -0.1892 -0.6012 -2.6258 -2.0981 -1.3304 0.2453 0.0801 1.969 0.4128 -1.7513 1.2458 -1.9039 1.045 -0.5132 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032E797B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.6605 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.061 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 12607402200032830020 10299344 5 18342739620172132373 10693767 8 18340769222453518246 11135926 11 18334007281766370095 11315181 36 12107784113263241895 11524674 6 15339116858195963069 11578080 2 12469227720679521566 11991303 11 17168151190414987306 12166972 35 18260550038879508421 12236239 1 18273214218492900773 12516196 113 18273209820741905929 12838862 33 18263063518149039505 13533116 47 17968370152588530978 13540713 5 18046061549606814512 13631057 29 18341892952974283673 13782708 43 15554445223658202245 13885169 127 17274827922234754105 14068700 675 18342739615429720833 14123256 10 18259704493109721422 14294032 229 18195816167683490257 14556957 393 17676784084245209405 14767858 380 18333453135846546070 14931854 50 18334852793096017591 15021287 119 11959720574104312417 15131766 46 15142678205662597774 15142383 8 13542467535842885674 15183329 4 18411420613526692359 15439362 3 17752214039459854620 16993438 75 17823986843265229467 18681886 176 18272926141676553449 20028762 73 18272651242558783406 2026 5 17345203199321992270 20771845 171 16660649518994876074 21150785 3 17240486913918393196 21267235 1 18341615927920931241 21344244 181 18060427906381263614 221357 26 18272090491813207760 23035841 295 18272932726399377637 23522609 53 18127721342253425521 23559900 14 18337388373820050161 23569917 315 18189056409093326634 23569943 247 17483697606710782398 23576562 1 17605009185207112454 29717793 49 18202005442846524524 3004659 81 18409164428767701689 335352 9 18333736815249275006 34797466 226 17489586775508518552 3633792 109 18187368752911755980 4073 2 17968380160373948995 4325135 7 18411980252339669639 484989 97 18116441525588577411 504579 68 18200860856433613943 5486654 2 18335422369988934179 59755656 215 18411985745344657726 59755656 520 17822286916293645259 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 550.49 22.26 2.24 1.16 17.76 0.82 0.17 -5.11 7.17 0.25 -0.64 -0.82 -0.43 -1.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1172.294 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 307.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 30 8 24 31 15 16 17 23 34 14 26 33 13 10 35 32 7 5 19 18 29 3 4 12 22 37 6 21 27 11 9 2 20 36 25 28 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 32 1 -0.08 14 0.18 15 -0.18 16 0.46 17 -0.14 18 -0.09 19 0.1 2 -0.38 20 0.81 21 0.5 22 0.54 23 0.09 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.56 4 -0.65 41 0.37 42 0.5 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 6 -0.57 7 -0.49 8 -0.49 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 3 4 5 20 anion 5 1 15 17 18 19 rings 5 9 10 11 12 13 rings 6 23 24 25 26 27 28 rings 6 3 9 14 15 16 17 rings 28 0 0 0 0 0 0 0 1 11