65280001 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 16 7 7 7 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 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 9 9 9 10 10 10 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 3 11 8 11 8 9 13 28 6 7 8 20 7 21 22 23 24 10 12 25 11 26 27 14 15 16 29 30 17 31 18 32 33 34 35 19 36 19 37 38 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 9 4 10 12 25 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 -1.3372 -1.6919 -2.8688 3.0444 -4.1063 -4.752 -4.0139 -2.8434 1.6795 0.6505 -0.7707 1.469 3.9836 0.6461 2.0953 5.3915 0.4495 1.8989 1.0759 -4.7625 -5.8333 -4.3025 -3.0699 -4.5994 1.5579 0.8955 0.6989 3.0641 3.7049 4.0056 0.1566 2.7272 5.7353 5.4412 6.0885 -0.1906 2.383 0.9222 2.4368 0.7077 1.7652 1.2438 0.0847 -0.7341 -1.4126 0.8948 0.9087 1.6479 1.5072 -0.5655 1.1271 -1.0982 -1.4115 1.4885 -2.4771 -2.7903 -3.3231 0.5559 -0.8011 -0.7621 -1.8877 -1.9355 1.3319 2.7165 1.2537 2.2019 1.796 0.1057 -0.4558 -1.0278 0.8272 2.5212 1.3917 -2.8919 -3.449 -4.3966 0.9036 -0.9145 0.8406 -0.4765 -0.512 0.567 -0.5494 -0.1687 -0.0151 -0.9187 -0.4231 0.0675 0.6203 1.0598 -0.8475 0.1782 1.1371 -0.7704 0.2219 -1.2353 0.5698 1.5522 -0.3107 -1.296 0.9928 -0.9811 -1.9425 -0.8257 1.4438 1.0169 1.7864 -1.6437 -0.6243 -0.1834 1.0169 1.9102 -1.4855 0.2814 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03E4180100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 28.1705 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 108634 29 17969233393981818419 1100329 8 18123187076257919269 11578080 2 17533769404170993492 12553582 1 17616251386421449471 12596599 1 18055643806575891883 12839892 36 18337653257823055442 13032168 30 18342178903322331913 13083527 12 17751897169598641034 13140716 1 18050007997797842609 13533116 47 18200867363177347181 14178342 30 18338233756622996768 14223421 5 18266455417121235629 14787075 74 18128815428983461232 14863182 85 18335432286767669103 15209289 33 18341890856855890320 17980427 23 15647052634121476564 20028762 73 18056194906503969686 20291156 8 18338802187518573023 20442098 301 18271239401199210543 20600515 1 15791739576464899828 20645477 70 18338506444670925239 21524375 3 18335136535883934736 21634736 98 18266181630152120791 21673915 165 18412263956167062431 21731516 1 17756429262033836355 22224240 67 18341043133290544441 23402539 116 18267296711151915246 23559900 14 18054216640187386113 23566358 27 18196105343018434800 2871803 45 18409446968911827517 34934 24 18343295960229200021 352729 6 18119266183644450308 392239 28 18129938008859284344 474229 33 18336825394160144300 5486654 2 18339644558985034156 59755656 215 18412547604560839974 7364860 26 18197213642529139028 74978 22 17906448823208526245 81228 2 17759216876619586008 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 379.92 8.29 3.43 1.07 1.33 2.18 0.08 -2.28 0.12 -1.45 0.37 0.07 0.1 -0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 778.561 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 221.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 11 76 40 64 33 48 75 63 13 49 31 62 71 85 82 81 34 73 14 61 80 44 66 59 25 79 56 67 32 78 77 60 50 51 38 52 17 69 4 74 55 84 28 27 35 47 22 21 53 18 43 3 8 57 54 5 19 86 58 7 15 20 6 37 29 72 2 65 16 70 24 36 39 23 83 42 87 9 30 12 46 45 26 68 41 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 0.18 10 0.18 11 0.2 12 -0.14 13 0.27 14 -0.15 15 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.1 21 0.1 22 0.1 23 0.1 24 0.1 28 0.36 3 -0.51 31 0.15 32 0.15 36 0.15 37 0.15 38 0.15 4 -0.9 5 -0.01 6 -0.2 7 -0.2 8 0.43 9 0.41 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 4 cation 1 4 donor 3 2 3 8 cation 5 1 2 3 8 11 rings 6 12 14 15 17 18 19 rings 19 1 0 1 0 0 0 0 1 3