81219 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 15 15 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 2 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 28 29 4 6 7 5 8 9 4 5 30 31 32 33 34 35 10 14 11 15 12 16 13 17 18 36 19 37 20 38 21 39 22 40 23 41 24 42 25 43 26 44 27 45 28 46 29 47 26 48 27 49 28 50 29 51 52 53 54 55 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 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 2.7276 -2.755 -0.0128 1.2209 -1.2425 3.4168 3.8799 -3.3614 -3.953 4.0871 5.0137 -4.0129 -5.113 3.2705 3.6191 -3.1712 -3.7009 4.6146 5.8943 -4.4771 -6.0287 3.7979 4.4997 -3.6353 -4.6166 4.4699 5.6373 -4.2883 -5.7805 -0.1916 0.166 1.382 1.0007 -1.0374 -1.3887 4.2105 5.2328 -4.1679 -5.3259 2.7494 2.7627 -2.6641 -2.8225 5.1331 6.7804 -4.9807 -6.9352 3.6849 4.303 -3.4879 -4.426 4.8791 6.3236 -4.6482 -6.494 -0.5476 0.6168 0.0583 -0.1978 0.3234 1.133 -1.3062 -1.0919 1.3011 1.7179 -1.9711 -1.7246 1.9181 1.8255 -1.2162 -1.7579 1.2024 3.0027 -2.5504 -3.031 2.4406 3.1104 -1.7957 -3.0643 1.725 3.699 -2.4628 -3.7008 2.3441 -0.807 0.9156 0.6443 -1.0816 1.2249 -0.5066 1.2387 -2.0504 -1.2669 2.0033 1.3854 -0.6944 -1.2804 0.7192 3.464 -3.0694 -3.5294 2.9223 3.6532 -1.7239 -3.5864 1.6468 4.7001 -2.9128 -4.7186 2.7499 0.8088 0.816 0.6611 -0.2044 -0.2068 0.9776 -0.3875 1.0168 -0.3801 -0.0942 0.071 -0.0392 0.0796 2.1771 -1.7519 2.2252 -1.7455 0.0345 -0.8424 0.1141 -0.8337 2.3057 -2.6653 2.3784 -2.6588 1.2343 -2.2106 1.3228 -2.2028 1.3134 1.3239 -0.8866 -0.8152 -0.7965 -0.9068 -1.0575 1.1329 -1.0082 1.1424 3.0239 -2.1643 3.0601 -2.1583 -0.801 -0.4887 -0.7092 -0.479 3.2397 -3.7311 3.3193 -3.7252 1.3339 -2.9219 1.4416 -2.914 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00013D4300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 91.5242 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 20.3 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 18050006898772330220 11545043 162 18408613551840937338 12342043 65 18194710213108644890 12633046 712 18199209316083915822 13540713 4 18410575123328379922 1361 87 18340497676923334830 14068700 686 18261957478324467707 14910302 57 18261395589449124527 15131766 46 17129301137354317809 15392192 29 17628944256427422750 19958102 18 18333724711741765399 22393880 68 18334013882429471434 23559900 14 18410854330863161952 25223398 141 18187660114686969238 32027 91 18340486647764323378 4015057 19 17988353802562428425 44062 13 18187657885777894151 4435113 14 18410568522096086333 508706 21 18040997379828333331 6086070 43 18341327791260566850 613672 6 17915469294419010662 6697151 62 18129371610727436662 6823239 73 18113623374339188820 9658208 31 18041274379449101873 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 604.51 17.35 4.86 2.66 0.55 0.14 -0.61 -0.68 -6.05 -0.45 1.34 0.1 0.11 9.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1257.007 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 339.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 40 52 14 53 62 56 28 17 48 66 33 19 69 9 11 41 59 24 27 30 42 61 60 43 2 22 13 10 46 49 64 8 58 39 47 57 3 20 67 6 12 4 37 25 68 51 29 31 54 34 55 23 18 50 21 45 15 32 35 63 38 44 65 26 7 36 16 5 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 48 1 -0.2 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.2 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.17 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.17 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 0.01 7 0.01 8 0.01 9 0.01 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 4 6 6 10 14 18 22 26 rings 6 7 11 15 19 23 27 rings 6 8 12 16 20 24 28 rings 6 9 13 17 21 25 29 rings 29 0 0 0 0 0 0 0 1 1