66848863 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 8 7 7 6 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 2 2 2 3 3 4 4 4 5 5 6 6 7 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 8 7 8 26 21 24 5 6 11 7 10 8 9 12 15 16 13 27 17 28 14 29 14 30 31 18 32 19 33 21 34 20 35 20 36 37 22 23 38 25 39 25 40 41 2 1 1 1 1 2 1 2 1 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 11 4 28 17 21 34 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 39 40 41 2.9702 3.6216 -3.129 0.9371 2.0057 1.264 3.3228 2.6824 0.2641 1.7477 -0.4528 4.3567 2.7774 4.0807 -0.0242 -0.3996 -1.2994 -0.9762 -1.3518 -1.64 -2.7058 -3.5068 -4.8272 -4.4183 -5.2994 4.5868 0.7456 -0.7318 5.3771 2.5588 4.8794 0.485 -0.1853 -0.968 -1.2008 -1.8686 -2.3814 -3.1342 -5.4871 -4.7373 -6.3249 -2.6698 -0.4842 1.2882 0.2231 1.2538 -1.0764 0.8678 -1.4869 -2.1465 2.6199 0.5895 1.808 3.5628 3.1572 -2.7948 -2.5171 0.8918 -3.8138 -3.5361 -4.1844 1.2763 1.5978 1.9548 1.64 1.9788 -0.7357 2.9807 0.6366 1.4986 4.6149 3.8908 -2.5178 -2.0224 0.8568 -4.3187 -3.8246 -4.9776 1.5777 2.2137 1.643 2.2539 -0.4459 -0.3122 1.0075 0.2294 0.1632 0.0253 -0.1075 -0.2636 0.0583 0.3648 0.489 -0.1785 0.2949 0.0232 1.2591 -1.1112 -0.489 1.2906 -1.0799 0.121 -0.2763 -1.3603 -1.1104 1.2115 0.1973 -0.5064 0.5828 1.5381 -0.3896 0.454 -0.0307 2.1791 -2.0556 -1.5247 2.2255 -1.9905 0.1455 -2.3794 -1.9329 2.2485 0.4156 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03FC085F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.3125 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.548 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17618786860230112062 104564 63 17978791534376420330 10670039 82 17542237104611752524 10688039 33 17542226104440111227 10930396 42 17976796729176230906 1100329 8 18410006599124970034 11421498 54 17344631427262274259 11582403 64 15797580156909689717 12156800 1 17831333788160624559 12553582 1 17691405209714225403 12730499 353 18261678056906321481 12741549 16 16816553957978872351 12788726 201 17832408075012934458 13140716 1 18408887300334616723 13149001 5 18270142140034142750 13540713 4 18127985307254234932 13583140 156 16733524109626582656 1361 2 18262503871843556125 13692114 37 18127671919953194159 138480 1 17762054333467284243 13911987 19 18047496438483889230 14028597 1 17317300033001030675 14955137 171 17900527987600871786 15439362 3 18411981347704919596 15664445 248 17767412283425052991 16728300 4 16956165108736274402 17138139 8 17698406096985933671 18681886 176 18124584297865470722 19427546 62 18409449198132378709 21197605 99 18338812208015385427 21307412 95 18057632927001949652 21421861 104 17330284866077306611 21641784 216 17540263471905589948 22182937 141 18267868465524821920 2255824 54 18196929981393060177 23558518 356 18044372966372106490 238 59 18339361842989245187 23845131 108 18334010593233361987 266924 87 17979913040600258750 283562 15 17761484090601313690 3060560 45 18265046938309521190 3178227 256 18192158100569810187 350125 39 17907586079383744736 469060 322 16589135203759622455 474 4 18341047432774626625 633830 44 18130516219258905653 6443956 14 17906457627775438660 81228 2 17829603208134309281 8272917 22 18125723383854525405 9777508 108 18266177420930715993 9981440 41 16911118460458605968 9999458 23 18264208011016786063 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 498.66 8.58 5.72 1.11 3.41 4.69 0.02 -10.52 -0.54 1.18 0.37 1 0.31 0.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1111.722 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 261.4 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 4 3 6 5 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 41 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.18 18 -0.15 19 -0.15 2 -0.55 20 -0.15 21 0.34 22 -0.15 23 -0.15 24 0.16 25 -0.15 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.03 40 0.15 41 0.15 5 0.03 6 -0.01 7 0.12 8 0.62 9 0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 1 acceptor 1 2 donor 1 3 acceptor 6 2 4 5 6 7 8 rings 6 3 21 22 23 24 25 rings 6 5 7 10 12 13 14 rings 6 9 15 16 18 19 20 rings 25 0 0 0 1 0 1 0 1 2