441185 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 16 8 8 7 7 7 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 28 29 29 29 18 19 15 53 28 7 8 11 9 10 13 14 16 17 9 30 31 10 32 33 34 35 36 37 12 38 39 14 40 41 15 42 43 44 45 46 47 18 20 19 21 22 23 25 48 26 49 24 50 27 51 25 28 52 27 54 55 29 56 57 58 1 1 1 1 2 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 1 1 1 1 1 1 1 2 1 1 2 1 2 2 1 1 1 2 1 1 1 1 1 1 2 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 -2.9061 7.4854 0.2231 1.2514 4.1398 -1.9005 2.0178 2.0381 3.3537 3.3734 -0.0205 -0.8713 5.4127 -1.1998 6.2535 -1.2847 -3.1704 -1.6714 -3.7439 -0.2886 -3.9323 -1.0627 -5.0071 -0.0756 0.3096 -5.1894 -5.7259 0.5524 1.6396 1.446 2.2002 2.2221 1.5293 3.1716 3.8609 3.9446 3.1895 0.1475 -0.5846 -0.4017 -1.78 5.2673 5.9808 -0.2489 -1.7945 5.7947 6.4691 0.0257 -3.5881 -1.369 -5.4456 1.0626 8.0102 -5.7477 -6.7017 2.493 1.2378 1.9873 -1.1508 0.3195 -5.3413 1.882 1.7619 0.5418 1.5858 2.7242 0.9187 2.0558 2.5217 2.7827 1.1237 1.5345 0.9255 -0.7253 0.9024 -1.594 0.1949 -1.1903 1.9546 -2.8528 0.552 -3.2752 -2.4444 2.3021 1.6021 -4.5755 -5.0365 0.9016 2.5005 3.714 2.8767 -0.0721 0.7716 2.7379 1.1397 3.4765 1.8901 3.5263 3.2879 0.1612 1.7515 1.2016 1.7918 0.248 1.8814 -0.6339 2.5248 -3.5011 0.0134 -2.7328 0.2198 3.1164 1.8684 -4.3546 -5.1115 -6.03 -1.6526 -0.6721 -0.8111 -0.1565 -0.1194 0.7533 -1.3731 0.7528 -1.0284 1.0976 -0.487 0.7599 0.2102 1.5783 -1.0409 0.5927 0.2358 -0.4469 -0.8393 1.4791 0.7895 -0.5971 -1.3439 0.2871 1.3282 0.2872 -0.7826 0.117 1.0819 -2.0121 -1.9537 0.3133 1.709 -0.5905 -1.9861 1.7393 1.6756 -1.0031 -1.1837 1.414 0.4176 0.7188 0.9091 1.9936 2.4632 -1.7641 -1.5299 2.356 1.6478 -1.4166 -2.1816 2.0552 -1.4847 0.74 -1.1769 1.0437 2.0957 0.7813 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006BB6100000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.289 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.779 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18193280909319297235 10764073 3 17753364085851397643 10940486 97 18044945812136621380 11285246 1 17837462491495978807 11578080 2 16883057580057499825 12156800 1 15982527959576799591 12422481 6 17680961055883437145 12643181 29 18408605881978373276 14114207 22 18189047608293107174 14659021 117 17980748656568394600 14840074 17 18040711442243763608 14866123 147 18268155447008607731 15322534 239 18413106182221781430 15439362 3 18191023396592375221 15664445 248 17912651193928787975 15961568 22 17473543552161168066 16719943 64 18410294726989957334 167882 2 18192430779796259721 17627616 140 18266741281385613710 1813 80 17761483700244943795 19591789 44 17906166605856783059 20775438 99 16472582775116714751 20775530 9 17039794439654287566 21133410 230 17971221298109522707 21133665 82 18409735046023697806 21344244 246 18409726227801880071 21360443 120 18335144159160734870 22440779 20 16738642504052718826 23419403 2 17536632576026804523 23559900 14 18129938017892947472 249057 3 18187373155780859156 3383291 50 18340486789208126514 340366 18 18042127720320579252 38695281 34 18410570682701564587 4015057 19 17274825821758857304 4017518 198 18412269420115069502 404807 14 15548299838364182380 45266715 3 18341902848821455958 46194498 28 17828458312494718933 5265222 85 18334864943627778108 5385378 56 18266188240570948289 57307002 29 18191045550175782420 58260988 521 18043272291235604779 59755656 520 18408881858241859373 6669772 16 18340494373914500102 9709674 26 17910952770665243080 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 573.97 11.4 5.96 1.45 11.14 10.9 0.02 -10.71 4.42 2.19 -1.02 -0.18 0.04 -1.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1204.96 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 324.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 37 1 66 62 51 47 27 18 46 23 58 52 4 43 5 19 38 3 56 65 55 59 49 8 50 53 57 26 42 48 16 31 13 12 20 64 17 11 32 21 44 63 29 39 28 36 45 6 33 14 9 22 40 54 61 24 34 15 10 30 25 7 35 41 60 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 36 1 -0.2 10 0.27 11 0.27 13 0.27 14 0.37 15 0.28 16 0.1 17 0.1 18 0.1 19 0.1 2 -0.68 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.09 25 -0.15 26 -0.15 27 -0.15 28 0.42 29 0.06 3 -0.57 4 -0.81 48 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 53 0.4 54 0.15 55 0.15 6 -0.57 7 0.27 8 0.27 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 cation 1 5 cation 1 6 cation 6 1 6 16 17 18 19 rings 6 16 18 20 22 24 25 rings 6 17 19 21 23 26 27 rings 6 4 5 7 8 9 10 rings 29 0 0 0 0 0 0 0 1 2