16755649 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 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 17 17 8 8 8 8 7 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 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 1 1 1 2 3 4 4 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 27 27 28 28 29 29 30 30 31 31 33 33 34 34 37 37 37 38 38 38 39 39 39 40 40 40 32 35 16 25 37 26 36 40 11 13 16 12 13 16 18 19 22 26 54 12 14 41 15 42 17 20 21 23 24 25 27 22 43 44 26 45 46 28 47 29 48 49 50 30 51 31 52 33 34 53 32 55 32 56 35 57 35 58 36 59 36 60 38 39 61 62 63 64 65 66 67 68 69 70 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 7 14 12 41 2 1 12 8 11 15 42 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 4.9337 7.1189 -1.6412 -3.1019 -1.8158 -5.0721 -0.2335 0.429 -0.8668 -2.4933 1.1216 1.3936 -0.478 2.0841 2.8304 -0.9858 -1.6872 -1.1912 -0.6849 3.2389 1.8103 -2.5124 3.3375 3.6495 -2.9544 -1.7336 -1.5574 4.12 2.6917 4.6635 4.9756 3.8465 -4.0919 -2.6951 5.4827 -3.9622 -3.7745 -2.8279 -5.0298 -6.3363 1.1663 1.0556 -1.246 -0.3827 -0.7478 0.2942 3.4622 0.9397 -3.3303 -2.7444 2.7184 3.2673 -0.5762 -3.1726 5.0158 2.469 5.0454 5.6026 -5.0545 -2.5879 -4.0734 -2.4775 -3.3097 -1.9369 -4.7786 -5.5706 -5.7047 -6.5064 -6.4563 -7.1065 1.4158 -2.4907 0.866 -0.2622 4.3591 -3.5827 0.3075 -1.7099 2.5739 4.6443 0.5681 -0.6728 -1.057 0.782 -1.129 1.2292 -1.706 3.6274 3.0291 1.5428 0.2173 4.2403 -2.0549 -0.6242 -1.2863 4.0382 -2.7563 1.7389 0.4134 -2.4761 -1.0454 1.1742 -1.9171 -3.3869 -1.9712 -2.9673 -0.5564 -0.3088 0.2969 -3.1034 1.4582 -0.4403 3.2312 4.3671 2.1856 3.514 1.9905 -0.4036 3.5196 5.1213 -2.4578 0.1002 -3.0911 5.3382 2.3343 -0.0374 -3.1971 -0.6427 -1.5463 -4.2038 -1.6125 0.7294 -0.5206 -0.9396 1.3627 0.1019 0.1036 -2.0648 -3.2465 -3.7087 4.1471 -1.756 1.7555 -0.9712 -2.6219 1.8206 0.0202 -0.8612 0.3924 -0.457 -0.4526 -1.3324 -0.1969 0.7088 -1.4386 0.7725 0.3208 1.3439 -0.9834 0.5263 1.9544 0.9354 -0.527 -2.4486 -0.084 -1.4342 1.2294 1.5896 3.0177 -0.6251 -2.5467 2.8353 0.4197 1.7332 -1.635 1.3285 -2.1936 -3.3583 -2.2923 1.3646 -1.0801 -2.3543 2.3628 1.3105 -1.6771 -1.0531 -0.4383 2.1375 1.0448 1.5411 0.2699 -3.1628 1.5559 -0.7538 1.4328 3.9814 0.0932 -3.338 0.0881 2.4416 -2.24 -3.3623 -4.3175 -3.2676 -2.2513 -3.2234 -1.4528 1.6683 0.2853 1.8539 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00FFABC100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 147.1356 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.824 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17834980580219929536 10974685 15 17901924375726005748 11297750 10 18271535242857220962 11578080 2 17917707981238631176 12160290 23 18339067182421237805 12608794 3 17275389797924632287 13540713 4 18202274772135770216 14725015 67 18341062851602347914 14955137 171 17835816561127819456 15219462 58 18267568153291263842 15361156 5 18201721730281640436 15775530 1 18200864085726923544 15815584 197 18194664076812121914 19319366 153 17401209971755206157 20600515 1 18115567340539959261 21033648 29 17916589876939751555 21639891 77 18200325299480925850 22182313 1 18340766047739021478 22223350 30 18121212079050623138 23559900 14 18409731772599390974 244849 19 18340760520269183463 3380486 145 18056457668460548039 508706 21 18339357462128033592 5171179 24 17774991359447484810 9981440 41 16983725660487661456 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 783.52 12.14 5.52 3.57 6.45 5.07 0.72 -11.26 -0.68 -5.29 0.3 2.02 0.66 7.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1680.815 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 434.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 29 6 22 20 14 4 28 8 19 27 21 11 7 10 18 16 13 17 12 26 15 25 3 2 9 24 23 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 50 1 -0.18 10 -0.73 11 0.44 12 0.39 13 0.42 14 -0.14 15 -0.14 16 0.69 17 0.09 18 0.3 19 0.36 2 -0.18 20 -0.15 21 -0.15 22 0.3 23 -0.15 24 -0.15 25 0.08 26 0.57 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.18 33 -0.15 34 -0.15 35 0.18 36 0.08 37 0.28 4 -0.36 40 0.28 47 0.15 48 0.15 5 -0.57 51 0.15 52 0.15 53 0.15 54 0.37 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.36 60 0.15 7 -0.42 8 -0.7 9 -0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 10 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 37 38 39 hydrophobe 5 7 8 11 12 13 rings 6 14 20 21 28 29 32 rings 6 15 23 24 30 31 35 rings 6 17 25 27 33 34 36 rings 6 9 10 18 19 22 26 rings 40 2 2 0 0 0 0 0 1 2