5284596 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 8 8 8 8 7 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 2 2 3 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 16 18 19 19 19 20 20 21 22 23 23 24 24 9 18 7 37 17 21 43 8 14 19 7 9 10 11 8 12 13 25 17 26 14 27 28 15 18 16 29 30 15 31 32 33 34 20 17 35 36 21 23 38 39 22 40 22 41 24 42 44 45 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 6 7 9 10 11 1 1 7 2 6 8 12 1 1 8 5 7 13 25 1 1 9 1 17 6 26 2 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 -2.3481 1.0921 -3.6117 -3.6888 2.6104 -0.2097 0.4832 1.6095 -1.5552 0.8033 -0.7182 -0.5179 1.0363 2.0809 -0.1438 -1.6307 -2.3803 -1.9039 3.8375 -0.7726 -2.5321 -1.9478 4.9109 5.4967 2.1228 -1.428 1.0771 0.3612 0.001 -0.9628 0.6971 1.8111 1.8849 2.8058 -1.2537 -2.3389 0.4687 3.6603 4.2223 -0.3739 -2.4203 5.2369 -3.9331 6.2734 5.2143 -0.0431 2.6455 1.9732 -2.5505 0.3444 0.6516 1.5008 0.6012 1.1417 0.2982 -0.6102 2.0544 -0.6938 -0.3545 -1.3032 2.84 1.9644 -0.985 -0.2778 -2.4861 -2.1555 -2.9157 -0.2685 -1.3713 1.1908 1.7467 1.2089 -0.3802 2.7299 1.2568 -0.4147 -1.4531 -1.4094 -0.3502 3.7187 3.1958 3.02 -1.3031 0.2844 -3.0765 -3.841 0.6979 -1.89 -1.2967 -2.36 -1.4754 -0.1296 -0.1866 -0.8043 0.0358 -0.5852 0.4907 1.1041 -1.1443 -1.6997 0.0221 1.5203 1.7816 -1.1396 1.0706 0.8283 -0.1502 -0.5767 0.5209 1.4592 -0.219 0.8047 -0.5237 -1.0038 1.8758 -2.0492 -2.2484 -2.4415 2.2114 2.1247 2.7881 1.9226 -0.9097 -1.9618 0.2966 1.5854 -0.7739 0.8655 1.3808 2.2798 1.1268 -0.9009 -1.4759 -1.757 -0.6597 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050A2F400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.5979 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 62.969 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 17262742987754479089 104564 63 18333729143720539123 107951 10 18195534696452308902 10863032 1 18270393885115205166 10948715 1 18121221978348781624 1100329 8 18410857655173689009 11315181 36 18409733933743076174 11578080 2 16485321424314029784 12293681 4 17774729662426297473 12423570 1 11842699984544947368 12592029 89 17242176751589369720 12788726 201 18192455123491597447 13134695 92 17910958268454860383 13140716 1 18270407199540391713 13994607 96 13984672438307259902 14790565 3 17977946778676375512 15209289 33 18335138700204658123 16752209 62 18115010996198655779 16945 1 17970601121842186185 1813 80 17130732615736636788 19591789 44 17977381629619901859 20600515 1 17245802107708838125 23419403 2 12181851712265124355 23493267 7 18271519780632109000 23557571 272 18342181068117860550 23559900 14 18340482280362331810 23566358 2 18190732231868680212 2748010 2 17248348632579344107 394222 165 17464530897785531169 404807 14 14179752979664780190 4340502 62 17898588488039384441 4921388 177 18336559226721274302 59755656 520 18265614282431367421 70251023 43 17913186926879825463 81228 2 18337965566011099305 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 465.45 6.47 3.16 1.54 9.51 0.28 -0.12 2.24 2.34 -3.41 -0.85 0.07 0.13 0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1048.036 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 242.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.36 11 -0.14 13 0.14 14 0.27 15 -0.14 16 0.06 17 0.45 18 0.08 19 0.41 2 -0.68 20 -0.15 21 0.08 22 -0.15 23 -0.29 24 -0.3 3 -0.57 37 0.4 4 -0.53 40 0.15 41 0.15 42 0.15 43 0.45 44 0.15 45 0.15 5 -0.81 6 0.14 7 0.28 8 0.27 9 0.34 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 24 hydrophobe 1 3 acceptor 1 4 donor 1 5 cation 5 1 6 9 11 18 rings 6 11 15 18 20 21 22 rings 6 5 6 7 8 10 14 rings 6 6 7 8 11 13 15 rings 6 6 7 9 12 16 17 rings 24 4 4 0 0 0 0 0 1 9