12303035 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 4 5 6 7 8 9 9 9 9 10 10 10 11 11 12 12 14 14 15 15 15 16 17 11 12 13 13 14 16 17 18 10 11 14 19 12 15 20 13 17 13 18 16 21 16 22 23 24 18 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 9 10 11 14 19 1 1 10 9 15 12 20 2 1 11 1 9 13 17 1 1 12 2 13 10 18 2 1 14 5 9 16 21 1 1 16 6 14 15 24 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 0.3096 1.4567 2.6466 -0.0024 -3.1642 -3.5886 2.0695 2.7909 -0.8588 -0.5246 0.4508 0.9235 0.9738 -2.1911 -1.6891 -2.863 1.4895 1.771 -0.9964 -0.5193 -2.0453 -1.4852 -1.8967 -3.6522 -2.6891 2.7055 -0.3013 0.3248 -1.9874 0.9022 -2.1684 1.1807 -0.4995 1.0377 -1.0866 1.1109 0.0173 -0.5748 1.7619 0.7807 -0.9119 0.3972 -0.8908 1.3445 -0.6917 1.9877 2.7242 1.0037 0.9212 0.5783 1.8544 2.669 -0.1097 -1.5429 -1.8402 -2.0472 -0.3927 -0.4822 0.2367 0.1004 1.212 0.3608 0.2022 0.092 -0.8655 -0.9467 -1.412 -1.5388 1.4341 1.2505 -0.2794 0.8157 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00BBBABB00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 86.7153 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.203 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 18115849927786215792 10948715 1 17168716343865290444 11578080 2 17415278322091544624 12423570 1 15018816596504337842 13132413 78 16590533571674437584 13140716 1 18336818784337455409 13299463 15 18127716978270136078 144361 1 18265918984295659304 14617773 55 17414183238247301018 14817 1 11968673776223248698 16945 1 18131075951896342981 19765921 60 17458355151436422317 20511035 2 17677040334672475504 20600515 1 17828180135192820216 21524375 3 17761488501280181624 22344851 12 12800378705968970050 22802520 49 18271537437279521343 2334 1 18263078988942947413 23419403 2 17124262131150517312 23526113 38 18268452228947970438 23559900 14 18340496595440889502 2748010 2 18336265759974112693 5845 1 8903607293667264920 81228 2 16910898197323752042 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 385.39 4.5 2.59 2.1 3.18 0.53 0.44 -0.25 -1.8 -0.35 -0.14 -1.36 0.04 0.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 767.145 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 225.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.07.16 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.29 11 0.43 12 0.43 13 0.58 14 0.29 16 0.29 2 -0.29 3 -0.29 4 -0.29 5 -0.29 6 -0.29 7 -0.14 8 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 5 9 10 14 15 16 rings 7 9 10 11 12 13 17 18 rings 18 6 6 0 0 0 0 0 1 1