70539638 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 8 8 8 7 7 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 1 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 16 18 18 18 19 19 19 20 20 20 21 22 22 22 23 23 23 9 12 10 31 13 33 9 14 15 15 16 14 21 17 18 38 17 21 10 24 11 25 12 26 27 13 28 29 30 16 32 17 19 34 35 20 36 37 22 39 40 41 23 42 43 44 45 46 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 1 4 10 24 1 1 10 2 9 11 25 3 1 12 1 11 13 28 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 3.9673 4.5164 5.8905 1.7099 -0.0408 0.5559 -2.8766 -1.866 3.1523 3.7458 4.6488 5.0927 5.5068 0.6006 1.2734 -0.4742 -1.7453 -4.2241 -5.2393 -6.6859 -0.7248 -7.6738 -9.1098 3.1563 2.995 5.499 4.062 5.9038 6.3509 4.6718 3.9077 1.9516 6.1499 -4.3979 -4.3647 -5.0355 -5.1104 -2.7373 -6.8941 -6.8179 -0.8591 -7.4542 -7.5639 -9.3727 -9.799 -9.2608 -0.5245 2.1345 -2.536 0.1016 -1.2465 2.1915 -0.2023 1.899 0.5442 0.9423 -0.2185 -0.7148 -2.1737 0.8809 -1.1674 0.0265 0.5799 0.303 -0.7949 -0.2938 2.6123 -1.4215 -0.9218 1.3612 1.1313 0.0569 -0.9904 -0.0912 -2.3464 -2.8198 2.8426 -1.9903 -3.4728 0.6904 1.1315 -1.2119 -1.6183 -1.1857 0.1244 0.5164 3.6646 -1.858 -2.2203 -0.5054 -1.7443 -0.1451 -0.7647 0.9737 -1.2201 -0.1408 0.1548 -0.5886 -0.0618 -0.5188 -0.2403 1.1128 1.4702 0.1048 0.097 -0.3059 0.134 -0.1186 -0.2345 -0.167 0.1395 0.0868 -0.6759 0.387 0.3763 -0.9706 1.8866 2.1009 1.9821 -0.2917 0.7716 0.3873 0.7021 0.3135 -1.1951 -1.1779 0.5377 1.1342 -0.5747 0.1444 -0.9054 0.8141 -0.9025 1.3683 -0.3556 -0.6014 0.5917 1.1328 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0434597600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 39.9993 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.654 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18129940217512009632 11719270 70 18408039624473496331 11796584 16 15864073208477774601 11963148 33 18260259755215374931 12236239 1 18060420244596540775 12403259 226 18266732498979638940 12516196 113 18410291428708229705 12623949 98 18059584520590345038 13533116 47 18202561795946210248 13685833 64 18261111898701513547 13862211 1 18333732407832198347 14170010 4 18337390539179542009 14216079 64 18409730643081066175 15183329 4 14562526272185433977 17492 89 17972025947088881362 18222031 100 17530685398703948276 18335252 98 18410012139669269678 19141452 34 18131345353904874119 20028762 73 18412545422707585879 20281389 69 11959738153300355651 21130935 74 18342741849434830267 21150785 3 16298392361543634622 21267235 1 18409451362378696935 21792934 111 18411689985649728929 22224240 67 17346595297038111871 22956985 138 17317307433436144074 23559900 14 18335420162945300412 23845131 108 17406278729050422297 293599 30 10519983772762526773 3004659 81 17530967994619526855 4340502 62 15841554067573536119 465052 167 18409169921714290895 5104073 3 18270952437291336448 59682541 52 12973874897232487833 59755656 215 18114182999386965163 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 430.82 19.74 2.26 0.92 38.98 0.56 -0.14 -13.37 -3.13 -2.28 0.43 -1.16 0 1.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 899.391 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 243.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 62 79 54 64 10 75 50 33 24 37 32 22 63 36 77 60 70 66 41 40 16 42 29 7 12 76 9 26 78 80 28 30 52 53 20 25 65 69 61 4 5 34 3 58 73 44 6 67 74 72 47 39 51 2 38 21 15 11 17 13 14 57 27 59 31 68 23 49 46 56 71 35 19 43 8 45 55 48 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.56 10 0.28 12 0.28 13 0.28 14 0.11 15 0.04 16 0.23 17 0.41 18 0.37 2 -0.68 21 0.47 3 -0.68 31 0.4 32 0.15 33 0.4 38 0.4 4 0.05 41 0.15 5 -0.57 6 -0.57 7 -0.87 8 -0.62 9 0.54 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 2 acceptor 1 2 donor 1 23 hydrophobe 1 3 acceptor 1 3 donor 1 7 cation 1 7 donor 3 4 5 15 cation 3 4 6 14 cation 3 6 8 21 cation 5 1 9 10 11 12 rings 5 4 5 14 15 16 rings 6 6 8 14 16 17 21 rings 23 3 2 1 0 0 0 0 1 3