11307060 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 17 17 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 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 1 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 18 18 19 21 21 22 22 23 23 23 24 24 24 25 25 25 26 26 27 27 28 28 29 29 30 30 31 31 31 32 32 33 34 35 36 33 34 11 45 13 47 20 9 12 14 14 19 17 20 25 10 13 37 11 38 39 12 40 41 42 43 44 15 16 46 17 21 19 20 22 23 24 48 26 27 28 29 49 50 51 52 53 54 55 56 57 30 31 32 58 34 59 33 60 35 61 62 63 64 35 65 36 36 66 67 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 9 6 10 13 37 3 1 11 3 10 12 40 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 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 -7.5252 -3.8177 7.5741 5.1528 -1.2557 4.2447 2.0092 -1.1296 4.857 6.3496 6.3472 5.2078 4.6683 2.8967 2.5406 1.1864 0.2995 -3.3606 0.7021 -1.8248 0.7894 -4.1577 -3.8658 -3.5958 -1.7716 0.6292 0.5673 -3.6684 -5.328 0.2464 0.858 0.1846 -6.0536 -4.3941 0.0242 -5.5866 4.4605 6.914 6.8413 6.1403 5.5512 4.8051 5.227 3.616 8.2735 3.277 4.6371 0.0084 -3.3655 -4.9451 -3.6763 -4.5779 -2.8457 -3.543 -1.8367 -2.7586 -1.1554 0.6887 -2.7539 -5.7133 0.1193 0.2659 1.9152 0.5802 0.0113 -0.2736 -6.1525 -0.9458 -4.4548 -0.2734 -1.7817 0.3476 -1.0172 -1.7441 0.1428 -2.3289 -2.091 -0.9744 -0.0781 -2.7918 -0.7259 0.6073 0.9157 -0.1145 0.6413 -1.4058 0.3655 2.3043 -0.5126 0.7503 2.0382 0.1568 2.892 3.0526 -1.7899 -0.2194 4.2298 2.1209 4.3903 -1.2682 -2.839 4.979 -2.578 -3.0719 -1.779 -2.9937 -1.3664 0.6388 0.4813 -3.7129 -2.9756 -0.9126 1.4029 -0.9748 -2.2376 1.5671 0.9415 -0.1715 2.4471 2.7553 2.0261 1.1916 -0.2847 -0.4076 2.6115 -2.0097 0.7907 4.703 2.5353 2.1792 1.0684 4.9735 6.0206 -3.396 -1.5745 0.1788 1.2598 -2.3683 2.24 0.2 0.1921 -0.0665 -0.0605 0.2195 1.2501 0.7747 -1.5013 0.1332 0.0088 -0.0593 0.001 1.1026 0.1231 1.1394 -0.1894 0.48 2.57 0.4793 -1.3877 -1.4436 0.9662 0.6075 -0.1772 -1.5425 -2.7039 0.8673 -0.7421 0.0427 -0.387 -0.6321 0.6419 -0.6678 0.5976 2.253 0.0192 1.6276 -1.6937 -1.7377 1.4788 -0.0549 -2.2 0.1716 3.1046 2.6132 3.1341 0.745 0.8335 -0.6126 -1.7318 -1.4137 -2.0956 1.9528 1.1493 -0.2612 -2.5126 -3.528 -2.9839 -2.6306 1.7669 -0.4639 -1.0727 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00AC883400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 161.8915 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.821 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 11095883799889641219 10930396 42 18044066121683358712 11115154 58 18335135355074448541 11497681 19 18130793322475717894 11621639 179 17388512962603163645 12047536 79 8573057734120341007 12120059 20 18264788717019415698 12166972 35 18341330084983417369 12516196 113 18410570682501227994 12788726 201 17970344810983950360 131258 43 17986418722411487084 13782708 43 17773888497883135030 14068700 675 18272363196614055401 14117953 113 18411698752178757087 14295345 954 18343300405140647155 14674994 50 18191024496019990573 14955137 171 18340483464860714972 15975801 100 16372954510601105205 17492 89 18120374517515289435 17980427 23 17988933262443942953 1813 80 18410022009340748444 18222031 100 18335424560448498814 18365409 1 17828196602314848917 18608769 82 18340487765025032338 18681886 176 18340195397262816243 19303781 99 18195794374882306247 19319366 153 17117756393900587623 23559900 14 18267014132890829635 24771293 8 18413111680318166040 249057 3 18408601453745745957 283562 15 18188768319633662896 3504750 166 18118956989308034018 4149490 64 18192427700933073491 4280585 95 18408597076514967803 437815 12 18408315580068598077 4408954 87 17339866079628743841 4409770 3 18045495310020336469 463206 1 18335994124746729283 469060 322 17533231773588130552 508180 173 18040707053425666041 6004065 56 18336825393970247018 613672 6 18260840288737778882 6703917 75 10231474193930611554 9962374 69 18196366134288138863 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 712.05 15.63 5.37 1.83 4.49 4.63 -0.32 -17.81 -0.41 -0.05 -1.25 -0.05 0.72 -0.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1524.551 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 399.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 29 24 53 13 49 58 31 47 33 18 39 19 10 45 12 52 56 17 21 42 50 57 41 32 28 43 16 40 22 55 54 34 14 48 7 51 20 46 11 8 37 44 23 30 25 15 9 26 38 27 6 35 4 36 3 5 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.18 11 0.28 12 0.37 13 0.28 14 0.41 15 -0.15 17 0.12 18 0.2 19 0.16 2 -0.18 20 0.57 22 -0.14 25 0.3 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 0.14 32 -0.15 33 0.18 34 0.18 35 -0.15 36 -0.15 4 -0.68 45 0.4 46 0.15 47 0.4 48 0.15 5 -0.57 58 0.15 59 0.15 6 -0.84 60 0.15 61 0.15 65 0.15 66 0.15 67 0.15 7 -0.62 8 -0.48 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 3 18 23 24 hydrophobe 3 6 7 14 cation 5 6 9 10 11 12 rings 6 21 26 27 30 32 35 rings 6 22 28 29 33 34 36 rings 6 7 14 15 16 17 19 rings 36 2 0 2 0 0 0 0 1 1