49778637 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 8 8 8 7 7 7 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 2 2 3 4 4 4 5 5 5 6 7 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 17 18 19 19 19 20 21 21 21 22 22 23 23 24 9 13 20 24 16 6 17 21 16 19 33 18 8 9 12 11 13 10 14 16 17 18 15 25 26 15 27 28 29 30 20 31 32 22 34 35 36 23 37 24 38 39 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 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 -0.1678 -5.5545 -3.0135 5.6413 -2.5796 5.312 1.5176 2.0609 0.1451 -0.7633 3.4576 2.0333 0.9987 -0.2287 1.144 -2.1869 4.5669 3.9768 -3.9584 -4.4818 7.0315 -4.0986 -4.9932 -5.8594 3.0926 0.9055 -0.8805 1.5297 4.6882 3.4452 -4.5691 -4.0045 -1.8688 7.1072 7.5177 7.4857 -3.277 -5.0051 -6.7012 0.575 0.5098 -2.2798 0.8465 -0.5733 2.0871 -0.8491 0.4468 -0.7168 -1.7679 0.8055 -2.1174 1.2714 -3.0201 -3.1944 -1.5807 0.0395 2.056 -0.25 0.8326 0.4843 2.134 2.6437 1.6173 -2.2831 2.324 -3.8856 -4.18 -0.9806 2.9504 -1.1544 0.0865 -0.0284 -0.5557 0.6067 1.1436 2.6523 3.6349 1.5199 -0.381 0.3173 0.4464 -0.0423 -1.0624 0.3559 0.1035 -0.0999 -0.0806 0.031 -0.0135 0.4224 -0.3904 0.3489 0.5416 -0.1705 -0.2768 0.3717 -1.3512 -0.4521 -0.1816 -0.2253 0.7457 1.0431 0.5884 -0.6177 0.4485 0.7895 -0.6146 0.6659 -1.2583 -2.3921 -1.5414 -0.5085 0.7895 -0.9254 -0.699 1.1753 1.713 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F78FCD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 35.1168 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.776 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 17968651614638082739 10411042 1 17400080167644866546 10493431 412 18408324384767209981 10906281 52 18337965575255324196 10917259 69 17842287965216800392 12107183 9 18334846200706425002 12293681 160 17918276437028344594 12390115 104 18337964479236660687 12422481 6 17897141564785168080 12644460 14 17968367945006950106 12788726 201 17273982337595218993 13140716 1 18261388901879570571 13177829 73 18413668011104452688 13464514 151 18413387631117568766 13782708 43 11458965582704460048 13947920 75 16343429414510747921 14466204 15 18410007758185923800 14713325 29 18262522619064501611 14765038 42 18130240263484268113 14790565 3 18335986453835145492 15183329 4 18409158909955980276 15415430 10 8646771101498841661 15475509 35 16227174678372418515 15475509 8 17626117347202219998 15664445 248 17769101146387536342 15927050 60 18409448098558032194 1601671 61 18333728022675863980 17913733 40 18339378400130694539 18608769 82 18340488980353454467 19784866 34 18410290302830881003 20739085 24 18041847181656534860 21033648 144 18261385608367174431 21033648 29 18198616817014000216 21236236 1 18338515343526735415 21279426 13 18412548682919527526 21304253 335 18335143102714838038 21421861 104 17896872171720610730 21756936 100 18343299275890977575 23559900 14 18267581502724534656 25147074 1 18337653270423626855 2838139 119 18201716275514847284 293599 30 18409729569112005686 335352 9 18409446995304195030 350125 39 18263640680813757906 3680242 22 18189323590307307130 38570 142 18270413701898980903 38695281 34 18202282498349809030 4280585 95 10159694668786021045 444735 79 18043551571742776043 5104073 3 18187356658283409098 5385378 56 18335987462930647706 59124914 9 18411980256492459136 59755656 215 18341337700065863492 59755656 520 18409728469447501246 633830 44 18341887524251081726 636775 72 18054783155872168280 7226269 152 18202284710268346816 7288768 16 18113621162546796947 7495541 125 12540698132732649844 7808743 9 18412823595075128129 79837 15 18115591589909728867 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 461.36 14.31 3.3 0.86 3.15 1.64 0.07 -12.54 -1.05 -0.81 -0.86 -0.81 -0.04 -0.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1028.486 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 249.7 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 35 50 4 5 20 48 47 39 26 14 32 38 43 28 55 19 15 11 61 7 62 13 9 49 29 23 12 8 56 36 42 30 45 33 27 40 51 64 31 41 18 22 3 37 52 6 54 17 46 25 57 53 2 58 10 60 44 34 24 16 21 65 63 59 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.28 10 0.09 12 -0.15 13 -0.01 14 -0.15 15 -0.15 16 0.54 17 -0.3 18 0.14 19 0.48 2 -0.28 20 -0.04 21 0.26 22 -0.15 23 -0.15 24 -0.01 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 33 0.37 37 0.15 38 0.15 39 0.15 4 0.31 5 -0.73 6 -0.71 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 5 1 7 8 9 13 rings 5 2 20 22 23 24 rings 5 4 6 11 17 18 rings 6 7 9 10 12 14 15 rings 24 0 0 0 0 0 0 0 1 2