114829 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 8 8 8 8 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 2 3 3 4 4 5 5 5 6 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 5 10 8 15 30 19 31 6 7 20 8 21 22 11 12 9 10 13 14 17 23 18 24 16 25 15 26 16 27 19 28 19 29 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 5 1 6 7 20 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 0.2957 1.8183 4.6427 -5.9713 -0.4727 -0.1141 -1.9424 1.3556 2.2267 1.6479 -2.7554 -2.4823 3.6142 2.4624 3.8485 4.4223 -4.1095 -3.8365 -4.6501 -0.2452 -0.6866 -0.2935 -2.3492 -1.8631 4.0814 2.0191 5.5011 -4.7383 -4.2449 5.5723 -6.1733 -0.677 3.1303 -2.5665 -0.7899 0.4025 1.729 0.0833 1.9967 0.8052 -0.4656 -0.0906 -0.0356 0.9453 -1.5985 -1.4608 -0.1922 -0.3838 -0.3288 -0.503 0.4561 2.5485 1.7215 -0.0008 0.0849 1.9246 -2.589 -0.0757 -0.5185 -0.4216 -2.2873 -0.8352 -0.1517 -0.0259 -0.0162 -0.2509 0.4021 -0.265 0.2271 -0.0696 -0.0051 -0.0725 1.3467 -1.0531 0.0779 -0.0911 -0.0099 0.0794 1.186 -1.2139 -0.0943 1.4771 0.184 -1.346 2.3506 -1.9377 0.1311 -0.1581 0.1423 2.0619 -2.2166 0.0471 -1.2013 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001C08D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 53.0489 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.552 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11471102 20 18408886273642357840 11796584 16 16660359268903724906 12032990 46 18336549318067925626 12236239 1 17775005713148995227 12363563 72 18335709282467990546 12553582 1 18413109433701948062 12670546 56 17775566450915080905 13134695 92 18410854373739345708 13140716 1 18051128391841773336 13533116 47 18342177825633453257 13544592 145 17967252009893530979 13544653 18 18335706005296985548 13862211 1 18410291368426167954 13955234 65 18268430316008937488 14252887 29 18410853257437654304 14386348 63 17822012029722146963 15196674 1 18410573942402524092 15848700 24 18409449163856399748 15848702 151 18413110541645124815 16945 1 18410857706881718056 17349148 13 17775003505298655903 17357779 13 18186790370802872917 1813 80 18200607903585564556 18186145 218 17603300458238344625 18222031 100 18343585114364719142 200 152 18272086102451232393 20028762 73 18131346401671958758 20645477 70 18334009531632413785 21065201 7 16660357112998797313 21267235 1 18341056237784488142 21641784 216 17969522449992473484 221357 26 18261103063727341981 221490 88 18191029099739102371 22224240 67 18128524046492943944 2255824 54 18270403918164317364 22646028 1 17988924470339679315 22646028 28 18131069346505699535 23175994 123 18113903753946089277 23402539 116 18269272374585947730 23557571 272 17095515206216090845 23559900 14 17313107483415658895 2871803 45 18113900420914278522 34797466 226 16443359683767940654 46194498 28 17603587473337681069 465052 167 18342462551299630991 474 4 18055349399294878392 5104073 3 18341331093762824848 5281201 14 17967250896969571973 573450 72 17131835365553222555 602551 16 15051442868707161381 7471813 234 17988917886208094993 77492 1 17703515488480574993 7970288 3 18338796693786922886 9709674 26 18116155648249204587 9971528 1 18412823590564214264 9981440 41 17262703886155821913 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 367.53 10.53 2.09 0.94 6.56 0.83 -0.06 -5.21 0.12 -3.1 0.09 1.1 -0.06 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 813.64 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 196.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.36 10 0.08 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.57 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.45 31 0.45 4 -0.53 5 0.42 6 0.06 7 -0.14 8 0.42 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 6 1 5 6 8 9 10 rings 6 7 11 12 17 18 19 rings 6 9 10 13 14 15 16 rings 19 1 1 0 0 0 0 0 1 18