35596279 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 49 50 51 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 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 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 15 15 16 17 18 18 19 19 20 21 21 22 22 23 23 24 25 25 26 27 27 27 13 17 24 16 20 27 7 13 39 14 16 40 8 9 28 10 29 30 11 31 32 12 33 34 12 35 36 37 38 14 15 17 41 18 19 20 21 22 42 23 25 43 24 44 26 45 47 26 46 48 49 50 51 2 1 1 2 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 1 2 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 14 6 13 15 41 17 2 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 49 50 51 -1.0332 -2.815 1.3111 3.592 -1.5084 1.2414 -2.3397 -3.801 -2.21 -4.4759 -2.8876 -4.3434 -0.9181 -0.0848 -0.6976 1.8605 -2.1176 3.3042 -2.924 4.109 3.852 -4.1986 5.4617 -4.0803 5.2046 6.0095 4.4891 -1.9779 -3.875 -4.3543 -2.6695 -1.1531 -4.0316 -5.5364 -2.8418 -2.3445 -4.9199 -4.7768 -1.3867 1.7723 -0.1244 -2.6372 3.2412 -5.092 6.1481 5.631 -4.7664 7.0626 3.91 4.8834 5.2823 -0.1861 -2.0714 1.277 -1.7935 0.9819 -0.683 1.9954 1.5397 3.3324 1.5229 3.3124 2.867 -0.0364 -0.9672 -2.0405 0.4277 -2.3856 0.5814 -3.0397 -0.5338 1.8626 -3.1336 -0.368 -2.5299 2.0285 0.9132 -2.8733 2.138 0.5464 2.2266 4.1216 3.5988 0.7353 1.2724 4.314 2.645 3.6245 2.7985 0.9971 -1.3231 -2.7074 -3.4056 2.7449 -3.5839 -1.1852 3.026 -2.3532 1.0438 -3.7986 -2.8418 -2.9238 -2.0786 -0.789 -1.1128 0.0769 -0.1361 0.1369 -0.7467 -0.8181 -0.0092 0.5534 1.3611 1.2629 -0.8639 -0.0354 0.4944 -0.4156 0.3343 -0.0986 1.2367 0.1337 -0.0332 0.6286 0.4312 -0.6019 0.2643 0.4966 0.3281 -1.7728 -1.2742 -1.4715 -0.618 0.112 1.1742 0.4365 1.8041 2.0402 0.7177 2.267 0.8725 0.7211 1.1357 2.2127 -0.2053 1.0362 0.6237 0.3165 -1.4173 0.7286 0.2409 1.3495 -0.4256 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 021F27F700000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.4582 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.676 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 18120369848564091866 11405975 8 18338514145463169898 11578080 2 17058682640775389647 12107183 9 18122059802394280122 12516196 113 18123188171638571307 12633257 1 18116417177814166570 12788726 201 18121236512491458517 12930653 34 18412547617388070230 13140716 1 18337108965228822322 13583140 156 17846490461470752498 140371 6 17970636409372851654 14178342 30 18334289894929954588 14713325 29 18413109467882461691 14790565 3 17978511927678938953 14866123 147 18191021205605439515 15338160 23 18341902942820398193 15775530 1 17986416419971886991 17492 89 18409445895392367770 17844677 252 18340209695524838124 19246450 95 17326592723564863600 19591789 44 17543065684873986422 20775438 99 16397707141515230311 21033648 144 18336817607500715748 21033648 29 17774426283595976896 21236236 1 18410572920332014031 23558518 356 18261120676723701219 23559900 14 18117266176045724716 23845131 108 18121227472472017561 25147074 1 17896052086301573412 283562 15 18335978770260004795 350125 39 18337391663975624860 3633792 109 18119230797942104061 392239 28 18342190938427623353 4073 2 18409167714981964810 469060 322 16515400794169694671 5104073 3 18336815460480947192 5171179 24 17701242875503540697 57527585 103 16878807017911344091 59755656 520 18337112250377481452 6004065 56 17689710183528239107 79837 15 18267029353790910937 9981440 41 17775001233234374855 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 522.21 12.41 4.56 1.13 13.92 0.4 0.13 -1.47 -2.7 -5.86 -1.39 -0.99 -0.21 -0.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1113.583 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 286.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 5 30 64 14 44 82 11 39 62 36 74 78 35 22 66 32 46 24 37 80 75 50 52 47 28 9 86 29 81 60 85 84 58 48 49 38 40 16 71 77 51 21 79 18 43 45 8 53 83 42 72 73 4 13 56 34 27 33 69 31 23 76 59 68 3 55 61 1 63 6 17 67 25 7 2 41 57 26 70 54 12 15 20 19 65 10 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 32 1 -0.57 13 0.62 14 0.12 15 -0.11 16 0.54 17 0.09 18 0.09 19 -0.15 2 -0.28 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.01 25 -0.15 26 -0.15 27 0.28 3 -0.57 39 0.37 4 -0.36 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.73 6 -0.54 7 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 5 2 17 19 22 24 rings 6 18 20 21 23 25 26 rings 6 7 8 9 10 11 12 rings 27 0 0 0 1 1 0 0 1 4