4273754 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 8 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 2 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 9 3 4 7 5 10 6 11 6 9 12 8 26 27 17 28 29 13 30 31 32 14 33 16 34 15 19 16 35 18 20 36 37 38 39 21 23 22 40 24 41 22 42 43 25 44 25 45 46 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 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 -0.4079 2.9389 2.0373 2.2892 0.8158 0.9275 4.3697 4.7838 -0.4292 2.4586 2.7977 0.0272 -1.7179 1.8858 -2.5107 0.5215 6.2856 -3.7494 -2.1402 -2.1015 -4.1589 -3.3584 -4.5424 -2.902 -4.1201 4.8625 4.6893 4.4821 4.2702 1.7808 3.4511 2.4551 3.8566 -1.0411 2.2478 -0.1678 6.8282 6.5628 6.614 -1.5277 -1.1589 -5.1072 -3.6865 -5.4982 -2.5742 -4.7427 -2.5849 -0.2047 -1.2003 1.0022 -0.6161 0.7584 -0.3918 -0.697 -1.3618 -2.6059 2.278 1.8393 -0.6759 3.3348 -0.5154 3.1212 -0.9015 0.1612 -0.1765 -1.0114 0.6571 0.4885 0.3219 -0.8425 -0.1771 0.5215 -1.1783 0.1244 -1.5952 -3.29 -2.8313 -2.8633 2.4568 1.7446 4.3384 3.9591 -0.0056 -1.1162 -1.7415 -0.2997 -1.5387 1.1805 0.8773 0.8386 -1.231 -0.046 1.0457 0.2923 0.5575 0.1633 0.5953 0.3543 0.1653 -1.2725 0.8568 0.7447 -0.1052 0.2739 0.8849 -0.1803 -0.2632 0.0061 -1.3845 -0.1595 2.1174 -1.5118 1.0891 2.2193 -1.3074 -2.6418 -2.5399 0.5181 0.8567 -1.9336 -1.6351 0.2242 0.3479 1.8089 -0.2568 0.4081 -0.3885 -0.0574 -1.0663 -2.4213 -0.764 3.0073 -1.6363 1.192 3.1789 -1.2511 -3.6017 -3.4201 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0041365A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 70.2952 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.64 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17385735664354654851 10366900 7 17603859010129209789 10369192 42 17103715561742573092 10906281 52 18266746969004222520 11578080 2 16516253898927914923 11640471 11 17988935508627410353 11725454 13 16880157188388958975 11796584 16 15626230070050929302 12236239 1 17917714600025138881 12403259 415 17822007644782194125 12553582 1 18409169883618585690 12596599 1 18200868573387427879 12969540 114 18260830414760672654 13009979 54 17632577188457491615 13134695 92 18262223435631199734 13140716 1 18263651834769914882 13583140 156 16661470956447533496 13726171 33 15647330780192825004 13782708 43 17385448725890011283 13911987 19 18187090529167096942 14347329 18 16733532828262273940 14790565 3 18191612829351300928 15849732 13 17916880027797664601 16945 1 18334858329292875706 17357779 13 18335140865058293628 1813 80 18200326433099097348 18186145 218 18334288807596366451 18219364 16 18041557065559169401 21033648 29 17531239590934339773 21792961 116 17603874356279869922 221357 26 18262501621016669541 22182313 1 18046068426376917168 23402539 116 18342465803148627114 23493267 7 16081360852068485089 23536364 44 18117836604106908196 23557571 272 14548738417726666587 23559900 14 18338247080634630116 23569914 2 15361042356798592134 238 59 18043782438502275527 2748010 2 18046071729212010178 350125 39 17973459980765440378 474 4 18338508771947314793 57100710 210 15410887474734095213 57527295 17 18041826330038750815 6438718 38 17983300326630152489 7808743 9 15430028834223470871 9849439 229 14781761104041145951 9981440 41 16978123884239447736 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 503.64 9.76 2.7 2.06 6.18 1.9 -0.69 -2.17 -4.59 2.43 0.17 -2.79 -0.69 -0.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1124.611 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 270.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 26 28 29 3 7 30 18 22 24 25 13 9 15 20 21 27 5 2 19 17 8 16 6 10 23 12 11 14 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.57 10 0.18 11 -0.15 12 -0.15 13 0.09 14 -0.15 16 -0.15 19 -0.15 2 0.05 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.33 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.15 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.09 7 0.26 9 0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 17 hydrophobe 1 2 cation 5 2 3 4 5 6 rings 6 13 15 18 19 21 22 rings 6 15 18 20 23 24 25 rings 6 4 6 11 12 14 16 rings 25 0 0 0 0 0 0 0 1 1