49768402 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 8 8 7 7 7 7 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 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 14 14 15 15 16 17 18 18 19 19 20 21 21 22 22 23 13 14 17 7 13 27 8 17 28 9 20 13 16 10 11 9 12 10 24 12 25 26 15 16 18 19 29 20 21 30 22 31 32 23 33 23 34 35 1 1 2 1 1 1 1 1 1 1 2 2 1 2 1 2 1 1 1 2 1 1 1 2 2 1 1 1 1 1 2 1 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 2.3208 -7.6256 -0.023 -5.4299 -4.6976 1.3104 -1.3868 -4.0734 -3.725 -2.3702 -1.7496 -3.096 1.1642 3.2898 4.6444 2.6724 -6.4195 5.6962 4.912 -5.9436 7.0156 6.2313 7.2831 -2.0862 -1.023 -3.3713 0.1102 -5.6832 3.1202 5.5178 4.1193 -6.7369 7.8348 6.4402 8.3104 0.4451 -0.1783 0.4843 -0.9347 1.7812 -1.5782 0.1221 -0.5871 0.7677 1.1138 -1.2246 -1.5841 -0.2725 -0.5123 -0.0466 -1.7383 0.0191 -0.9628 1.3223 1.4393 -0.51 1.7752 0.8591 2.1644 -2.0282 -2.6352 1.4936 -1.9183 -2.7213 -2.0351 2.0661 2.2036 -1.223 2.8411 1.2116 -0.002 0.003 -0.0027 0.002 -0.0003 -0.0013 -0.0022 0 -0.0008 -0.0019 -0.0017 -0.0005 -0.0023 -0.0006 0.0002 -0.0003 0.0025 0.0019 -0.0003 0.0014 0.003 0.0007 0.0023 -0.0023 -0.0021 0.0002 -0.0033 0.0026 0.0007 0.0024 -0.0015 0.002 0.0044 0.0002 0.0031 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F767D200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 61.7183 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.703 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18113337535585865696 10299344 5 18272933825599840479 10411042 1 17906452479118018079 10595046 47 18412261705725564171 10835480 77 18336541604428494853 10968037 39 18411699894365705159 11315181 36 18201722864648625433 11524674 6 16200431399095056423 11719270 70 18130785630031424862 12107183 9 17617940227575338746 12236239 1 18408885131107139118 12516196 113 18060699489678499840 12616971 3 15647060403633255998 12788726 201 17417250914317148363 13073987 5 18261393291773327747 13167372 99 18410856530255805928 13533116 47 13973692676642552470 14251732 16 18408323306556390819 14251764 18 18413952789279902355 14251764 46 18410292510180028235 14933364 13 18411420618153852084 15183329 4 18413107242809516024 15419008 145 18188476971065916984 15461852 350 17917983989544439517 18335252 98 18410860975774044555 18608769 82 18337394945921885891 19611394 137 18042419091544771419 20157964 124 18342177757199098718 20281389 69 18260546714690235348 21033648 29 18270107046257131416 21150785 3 16702301265084174949 21267235 1 18410862057208490951 21315763 28 18410573976609008814 22224240 67 17530683221224107514 23536379 177 18409448077139964330 23559900 14 18269548493997085417 300161 21 18260544507034691231 3004659 81 18408886209829654794 335352 9 18410855490224601287 34797466 226 17846505841854290540 3545911 37 18410855451538227204 397830 11 15503239918980660636 4073 2 18041002890493303778 4325135 7 18411136948185037844 4340502 62 16732699450694837458 4463277 17 18410855464428410340 5104073 3 18188777141196003779 5758199 1 18113901567881465258 59682541 35 18260557744941400403 59755656 215 18410860928313009614 59755656 520 17603300474928201571 67123 10 18411418419890089423 67856867 119 18189057653942199973 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 441.67 21.6 1.7 0.59 2.62 0.08 0 5.22 0.03 0.24 0 0.06 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 987.626 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 230.9 Conformer RMSD 7 2010.09.21 0.6 Diverse Conformer ID List 6 2012.02.08 1 21 32 14 27 62 18 61 4 17 29 8 52 3 38 58 37 28 30 48 16 39 51 12 22 40 49 64 54 50 63 7 57 34 53 36 55 11 46 59 2 60 35 20 13 19 24 56 41 23 15 45 42 43 47 44 6 5 31 10 33 9 25 26 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.28 10 -0.15 11 -0.15 12 -0.15 13 0.56 14 0.09 15 0.05 16 0.08 17 0.63 18 -0.15 19 -0.15 2 -0.57 20 0.39 21 -0.15 22 -0.15 23 -0.15 24 0.15 25 0.15 26 0.15 27 0.4 28 0.37 29 0.15 3 -0.58 30 0.15 31 0.15 32 0.06 33 0.15 34 0.15 35 0.15 4 -0.55 5 -0.63 6 -0.57 7 0.1 8 0.12 9 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 3 3 6 13 cation 5 1 6 13 14 16 rings 6 15 18 19 21 22 23 rings 6 4 5 8 9 17 20 rings 6 7 8 9 10 11 12 rings 23 0 0 0 0 0 0 0 1 13