192723 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 8 8 8 7 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 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 14 14 14 15 15 15 16 16 16 10 14 12 15 13 16 8 9 23 6 7 11 8 10 9 17 18 19 20 21 22 12 13 24 13 25 26 27 28 29 30 31 32 33 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 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 -0.052 -2.4549 -2.5117 3.5977 1.1013 1.1362 2.3842 2.4545 3.604 -0.0655 -0.1325 -1.2892 -1.3226 -0.0415 -3.3318 -3.0763 2.5133 2.3147 2.6253 2.4175 4.515 3.6224 4.4603 -0.1641 -1.0002 0.7713 0.1068 -2.7964 -3.8269 -4.1028 -2.4113 -4.0269 -3.2675 2.343 1.0452 -1.6608 0.1304 -1.0714 0.2989 -1.8518 1.0233 -0.9496 1.0056 -1.7212 0.3518 -1.0102 3.2296 1.0732 -2.2359 -2.4512 -2.5423 1.607 1.7202 -1.5465 -0.5359 0.6685 -2.7849 3.1891 2.9912 4.2466 0.9478 2.0486 0.3051 -3.0035 -2.7039 -1.4649 0.562 0.2868 -0.2852 0.4917 -0.1669 0.1479 -0.2986 0.2687 -0.4943 0.2886 -0.2994 0.1445 -0.1469 -0.5536 -0.8368 0.8915 0.6116 -1.1475 -0.6437 1.1134 -0.376 -1.5107 0.4138 -0.5235 -1.0796 -1.2462 -0.1803 -1.7845 -0.8527 -0.7303 1.2997 0.6216 1.6445 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002F0D300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 69.1686 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.552 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18412539920711294776 10967382 1 18339923688787963414 11132069 177 18343013376902695272 11680986 33 18340761658699007585 12032990 46 18340212972152745010 12382932 28 18412822478046079554 12423570 1 7942909000534760929 12730499 353 17539120663620149933 13140716 1 18412263908901459946 13296908 3 18342178873162790286 13380535 76 18269267972033531287 13538477 17 18188204282874563642 13897977 150 18342171146442485904 14115302 16 18189346688045007670 14790565 3 17111584831145465737 15219456 202 18343020003794880002 16945 1 18194684765542732594 193761 8 18051690246040132365 19591789 44 16679796766076889442 19868273 325 18409168817902193542 20588541 1 18341329977055405285 21029758 27 18263933313593251222 21339142 51 18408040693334160535 21501502 16 18192720153323510993 22802520 49 18129673993198872998 2334 1 18340486758984820150 23402539 116 18197484147858884125 23463225 33 18410856581447013418 23559900 14 18341327783144969922 25 1 18193263097477478053 2748010 2 18341611533604898110 3071541 158 18335979878034168741 3312278 4 18409732833224054970 353137 74 18121494661479860592 5104073 3 18412824681855134378 528886 8 18341323410008153346 54173680 148 18410296865277197763 7364860 26 17980202207615658304 81228 2 18267585715027214168 8809292 202 18337114458149161098 9709674 26 18127975209158498246 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 306.68 5.28 2.94 0.79 0.98 1.39 -0.01 -1.8 -0.14 -1.07 -0.09 -0.18 0 0.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 643.45 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 173.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 5 8 7 4 6 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.36 10 0.08 11 -0.15 12 0.08 13 0.08 14 0.28 15 0.28 16 0.28 2 -0.36 23 0.36 24 0.15 3 -0.36 4 -0.9 5 -0.14 6 -0.14 7 0.14 8 0.41 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 6 4 5 6 7 8 9 rings 6 5 6 10 11 12 13 rings 16 0 0 0 0 0 0 0 1 1