10765602 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 16 8 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 4 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 15 16 17 18 18 19 20 20 20 21 21 22 22 23 23 24 25 26 14 17 7 8 5 6 9 13 14 20 7 27 28 8 29 30 31 32 33 34 10 11 15 35 16 36 15 16 18 17 21 19 37 38 22 19 39 40 25 41 42 23 43 24 44 24 45 46 26 47 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 3 1 18 12 39 19 40 14 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 46 47 3.2357 -8.1348 -5.3707 3.4776 -5.8716 -6.3064 -7.2559 -7.6679 -3.9922 -3.0946 -3.4592 -1.2145 4.7655 2.5799 -1.7198 -2.0843 4.8331 0.2191 1.17 3.1627 5.9264 6.0613 7.1537 7.2187 3.178 3.1901 -5.9285 -5.2092 -6.4119 -5.9468 -7.6815 -7.2113 -7.6258 -8.3984 -3.4678 -4.1052 -1.087 -1.7087 0.5061 0.8784 2.1888 3.8647 5.9146 6.1203 8.0683 8.1844 3.201 -1.7637 0.38 -0.0532 0.5061 1.1408 -1.1817 1.5005 -0.6981 -0.2897 0.644 -1.4682 -0.7647 0.0265 -0.3122 0.4089 -1.7032 -1.2432 -1.0098 -0.0551 1.8083 0.6917 -1.8989 0.0414 -1.233 2.8406 3.6858 0.9209 2.0033 -1.6118 -1.9626 2.3156 1.837 -0.3749 -1.5105 1.5581 -2.2161 1.157 -2.622 -2.0467 0.9838 1.7873 2.0631 1.6863 -2.8905 0.5369 -1.7186 4.4352 -0.6996 0.2403 -0.0269 0.3396 0.6677 -0.0829 0.1401 -0.5699 -0.0226 -0.5778 0.5368 -0.0141 0.2608 -0.1205 -0.5736 0.541 -0.2993 -0.0099 -0.1522 0.8886 0.6799 -0.4631 0.5184 -0.044 -0.1523 -1.0045 1.741 0.5363 0.9207 -0.7632 0.7339 -0.9028 -1.6172 -0.5032 -1.0347 0.9897 -1.0416 0.9851 0.1503 -0.2617 1.3917 1.6897 1.1129 -0.9001 0.8335 -0.1601 -1.761 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A4452200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.0036 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.594 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18192152822081656015 10162869 55 18200582692380887599 10411042 1 18126005959065888142 11315181 36 17918275338740426155 11421498 54 14851872622659385820 11475781 23 14548473362404868433 11578080 2 15793161370750936436 11719270 70 17632577128471160798 12107698 1 18410292493037426644 12166972 35 18272369780641171504 12236239 1 17274820255137998790 13885169 127 18342457011350448867 14118638 360 11815909941637442159 14170010 4 18342455954941526832 14251764 18 18412262830780265751 14251764 46 18409448080986960746 14341114 176 18411702093272916128 14933364 13 18342175557706143371 15183329 4 18341332210533475219 15348495 7 18114471170633635923 15361156 5 18114189690945408166 15419008 47 17748818610082225725 15439362 3 18119251912249555780 16120349 18 18201712999277811432 21033648 29 17987781004575694458 21133410 127 17534053344317709605 21150785 3 14117796921089080811 21315759 40 17847061103821415915 21315763 28 18412262857335949095 21344244 181 13190335722277972976 221357 26 18408321073453140588 23559900 14 18410851096747487442 249057 25 17917723408966562273 249057 3 18413670222954601054 3004659 81 18411416215422120536 3103668 31 18042965363935363444 335352 9 18410294722541970598 335507 130 18059573629270557359 3411729 13 17970347238733040876 34797466 226 11818994063569783458 397830 11 17678188289959147673 4073 2 18188493587455673690 4325135 7 18131630089241641239 5104073 3 17969224602019590137 59755656 215 18114180809032628946 59755656 520 18261386763523959483 99344 41 18201438056545691223 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 523.09 23.5 2.53 0.83 23.07 2.3 0.02 -1.41 -1.27 -3.01 0.51 -0.25 0.15 0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1121.396 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 290.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 11 14 12 9 15 17 10 2 16 5 6 4 13 7 3 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.08 10 -0.15 11 -0.15 12 0.03 13 0.33 14 0.33 15 -0.15 16 -0.15 17 0.04 18 -0.18 19 -0.11 2 -0.56 20 0.71 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.2 26 -0.18 3 -0.84 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.18 40 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.18 5 0.37 6 0.37 7 0.28 8 0.28 9 0.1 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 26 hydrophobe 1 3 cation 5 1 4 13 14 17 rings 6 13 17 21 22 23 24 rings 6 2 3 5 6 7 8 rings 6 9 10 11 12 15 16 rings 26 0 0 0 1 1 0 0 1 1