9486915 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 16 8 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 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 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 8 8 11 11 12 12 12 13 13 13 14 15 15 16 17 17 17 18 18 19 19 20 20 20 21 21 22 22 23 24 24 25 25 26 26 26 27 27 28 7 9 11 15 10 6 9 10 9 18 17 29 30 10 14 11 12 31 32 33 34 20 35 36 14 16 19 37 16 21 38 39 40 41 22 24 23 42 43 44 45 23 46 25 26 47 27 48 28 49 50 51 52 28 53 54 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 7 1 10 14 37 13 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 48 49 50 51 52 53 54 2.059 -5.1547 -0.9611 1.2826 3.561 1.302 0.4264 -5.9781 2.3986 0.1339 -4.775 -5.6377 -1.8786 -0.477 -4.1815 -2.8561 0.9229 4.5342 -2.1877 -6.8299 -4.5101 4.696 -3.5132 5.3346 5.6666 3.8463 6.3052 6.4714 2.3024 0.5948 -6.8018 -6.3405 -3.9719 -4.4378 -4.8042 -5.3124 -0.2058 -2.5737 0.9389 1.6186 -0.082 -1.4198 -6.5643 -7.6734 -7.1576 -5.5407 -3.7691 5.2151 5.8072 4.2696 3.7737 2.8412 6.932 7.2269 -0.74 -0.3808 -0.5771 0.1139 0.5731 0.7452 -1.04 1.8581 0.0832 -0.4893 0.9916 3.3445 -1.9417 -1.6797 -1.2723 -1.0242 2.2095 0.4034 -3.1001 4.2052 -2.4344 1.3588 -3.3482 -0.7351 1.1742 2.5868 -0.9196 0.035 0.6477 0.2231 1.6282 1.5924 1.2336 1.2034 3.5646 3.611 -2.061 -0.1421 2.6656 2.7616 2.3333 -3.8195 5.2658 4.0329 3.9865 -2.6329 -4.2529 -1.4836 1.9075 3.3453 3.0473 2.3483 -1.8065 -0.1091 0.6326 0.8727 -1.7047 -1.6698 -1.1247 -2.9814 0.1825 0.6179 -0.866 -1.1656 0.962 0.6782 0.5497 0.9268 0.5398 0.8965 -2.8982 -0.1236 -0.1433 0.2922 -0.1582 0.8754 -0.4998 -0.1466 1.86 0.9164 0.838 1.8413 -3.4163 -3.6353 1.3052 -0.3831 0.2535 1.9832 0.001 1.6905 1.9094 1.4644 -3.8927 -2.2574 -2.481 -0.4149 0.3438 0.9683 -0.7291 -0.439 -1.0437 -0.9255 2.6497 1.5841 -0.0746 1.277 0.8232 2.6081 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0090C24300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 74.244 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 16951412014263116776 10764073 3 18339637846251616868 10864689 126 18124601885946808889 12107183 9 18186523193650554974 12422481 6 17676486112161314151 12633257 1 15936705834465165659 13103583 49 16515978029210417689 13257819 101 17418093234549988621 13631057 29 10375863053143242687 13673619 4 12540704725444034725 13911987 19 15195291974963976426 14223995 32 18267302041238757729 14251764 30 10809640211749304985 14739800 52 17906180894506426644 14767858 380 13183014112158752649 15419008 42 17846505781165637942 15475509 8 17896623729395499894 15484559 13 14104931316563301067 1813 80 17386278909172526998 18222031 100 17386557098509915894 19304671 126 17200240219109369305 21054139 6 11959728244182842004 21304303 282 18271800229866614775 21792965 301 17345458298071600888 21859007 373 18267307534184690693 22849341 161 17168146766866885572 2303208 19 13479130215896356122 23522609 53 17677353691713820156 23559900 14 17559141863553866486 23569914 2 17198776940039942505 23569943 247 17241863459654025106 23845131 108 17320394823547991932 2838139 119 18343861109179457529 312425 54 18335132120768708090 314173 85 17386555981834126102 3459 39 18337945710852466017 5104073 3 17459195251281239752 5283173 99 18272653480178443219 6201320 77 14346352304207490169 6371009 1 18333734641890555845 8217 86 8646479722232756921 9971528 1 17823411789929592366 9981440 41 18335715910225294123 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 558.38 17.1 3.88 2.05 1.5 1.8 1.73 11.28 -9.67 9.45 -0.28 -2.07 1.12 -0.82 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1174.216 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 317.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 42 8 32 9 44 34 12 7 45 24 25 37 6 16 20 27 39 18 29 15 17 30 3 5 21 2 35 31 23 47 46 36 10 14 26 28 4 41 40 13 43 11 38 22 19 33 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.24 10 0.62 11 0.28 13 0.03 14 -0.18 15 0.08 16 -0.15 18 0.18 19 -0.15 2 -0.36 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 0.14 27 -0.15 28 -0.15 3 -0.57 37 0.15 38 0.15 4 -0.42 42 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.63 53 0.15 54 0.15 6 0.3 7 0.12 9 0.65 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 5 1 4 7 9 10 rings 6 13 15 16 19 21 23 rings 6 18 22 24 25 27 28 rings 28 0 0 0 1 1 0 0 1 1