176870 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 8 8 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 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 3 4 4 5 5 5 6 6 7 7 8 8 8 9 10 10 11 12 14 15 15 15 16 16 17 17 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 26 27 27 27 28 29 10 15 11 17 19 26 20 27 13 16 32 9 18 13 18 9 12 13 14 11 12 14 30 31 19 33 34 21 22 20 35 36 37 38 39 40 41 23 42 24 43 25 28 25 44 45 46 47 48 49 50 51 29 52 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 3 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 -2.4158 -3.7833 -4.3506 -6.5545 2.4826 0.3264 2.4221 0.3443 -0.3341 -1.743 -2.4259 -0.3567 1.7297 -1.7215 -2.093 3.7861 -4.3551 1.6683 -3.3264 -5.6535 4.3592 4.5082 5.6545 5.8034 6.3766 -5.5415 -7.7846 6.2422 6.7362 0.1603 -2.2397 2.0802 -1.7595 -1.2889 -3.6972 -4.5546 2.1945 -3.6805 -3.089 -5.4614 -6.095 3.7988 4.0742 6.3656 7.3873 -6.2859 -5.3566 -5.9351 -7.6198 -8.2776 -8.4356 7.1742 -1.4991 0.8252 -2.6934 0.98 -0.168 3.223 2.1199 0.8892 2.0714 -0.3357 0.8282 -0.309 0.9839 2.016 -2.6027 -0.5763 1.7494 3.1847 -3.467 1.176 -0.1864 -1.3722 -0.5924 -1.7783 -1.3882 -3.4491 0.4219 -0.1932 0.1422 -1.2276 2.9441 -0.688 -2.2443 -3.1845 1.932 2.6884 4.1154 -3.8115 -4.3341 0.2098 1.864 0.4223 -1.6827 -2.3979 -1.7128 -2.8122 -4.318 -3.7699 -0.5577 1.0926 0.2945 0.4396 -0.9374 -0.267 0.6983 0.1072 -1.0535 -0.0628 -0.5078 -0.6153 -0.2764 -0.7205 -0.3856 -0.8364 -0.715 -0.1673 -0.0928 -0.7298 0.6563 -0.1897 0.0851 1.1904 0.4807 -1.619 0.8017 -1.2979 -0.0876 0.87 0.5477 2.0414 3.0833 -1.1005 0.0651 -1.8285 0.8896 -0.5557 1.515 0.1274 -0.016 -0.8935 0.7112 1.6715 1.9196 1.1873 -2.5661 -1.9904 0.1481 1.355 1.5089 -0.0993 1.0065 1.2579 -0.3213 4.0073 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002B2E600000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 109.0345 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.004 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18265903634409981085 10319926 262 18341897415355152619 1100329 8 18410580586859225941 11135609 12 18339077193841987016 12035758 1 18341335517911506697 12107183 9 18410301306964043347 13140716 1 18341053003157227613 14866123 147 18335989735686148763 15042514 8 18410300215899931757 15131766 46 15624785411136496104 15537594 2 17894632517921483410 1813 80 17967535628270432548 18603816 31 16588306111714570659 20028762 73 18202569458605911511 21033648 29 17560222700922275914 21267235 1 18340215076997820492 21521239 73 13695593226494534760 21792934 111 18271802363463215817 22122407 14 15697993046696727122 23559900 14 18340486767717355157 23569914 152 12110548262754726986 3004659 81 18114474383490966340 3178227 256 18336283258119562097 335352 9 18411426098732582533 3383291 50 18411139121966439187 3882209 13 17264378412770275454 397830 11 18130503136730142786 50009960 94 17684628202304312418 5104073 3 18340486784702110729 5486654 36 18334299802929227327 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 558.39 18.56 3.67 1.58 0.91 1.25 1.1 7.15 9.51 4.62 0.05 -3.57 0.24 1.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1186.285 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 308.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 33 38 31 11 15 35 8 30 34 26 17 40 39 24 9 21 3 10 29 13 7 36 4 22 5 14 23 18 1 20 25 28 19 12 37 16 6 27 32 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.36 10 0.08 11 0.08 12 -0.15 13 0.41 14 -0.15 15 0.28 16 0.1 17 0.28 18 0.47 19 0.28 2 -0.36 20 0.28 21 -0.15 22 -0.15 23 0.07 24 -0.15 25 -0.15 26 0.28 27 0.28 28 -0.07 29 -0.18 3 -0.56 30 0.15 31 0.15 32 0.4 37 0.15 4 -0.56 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.6 52 0.18 6 -0.62 7 -0.62 9 0.31 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 29 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 3 5 7 13 cation 3 6 7 18 cation 6 16 21 22 23 24 25 rings 6 6 7 8 9 13 18 rings 6 8 9 10 11 12 14 rings 29 0 0 0 0 0 0 0 1 3