5382020 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 9 9 9 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 5 6 6 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 18 18 18 17 17 17 12 13 6 10 11 7 27 14 9 15 16 12 19 20 13 21 22 23 24 25 26 15 16 17 18 28 29 30 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 -1 6 14 15 16 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 -3.3095 -1.5977 -3.572 4.8765 2.2029 1.0368 -0.0201 -3.3211 -2.6075 2.5152 3.3273 3.795 4.5881 -1.1235 -2.4689 -1.3396 -2.7367 -0.2453 1.7175 2.6575 3.5005 3.1146 4.0681 3.6707 4.4911 5.4437 1.1995 0.4714 0.2353 -0.6795 -1.8512 -2.179 -1.8319 -0.7996 0.11 0.7241 -0.0926 0.9703 2.2421 -1.0997 1.0541 -1.7308 0.3736 0.5599 -0.0022 2.0109 -1.457 2.9989 -1.8484 -0.8608 1.3871 1.9396 -2.6008 -2.073 0.1064 1.0499 0.9069 2.9065 2.9429 4.0023 -1.2401 0.0687 0.9246 0.0946 -0.2007 0.3659 0.2435 -0.1692 -0.0942 0.5704 -0.1406 0.0273 -0.6683 0.1019 -0.0563 0.0622 -0.0758 0.186 0.4949 1.6336 0.8919 -0.751 0.6331 -1.0075 -1.7277 -0.5743 1.3573 -0.6334 1.1655 0.1088 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00521F8400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 56.2675 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 31.652 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18411983520736377014 12553582 1 18339357599234970067 13167823 11 18334859390318875314 14790565 3 18052262791178463849 14965852 173 18410009893042820664 15442244 35 18119808011328635098 15669948 3 18338509751104633192 16752209 62 18339625785735776203 17492 89 18335986376668457818 17834074 16 18411983520846808918 18186145 218 16950000335722098976 19050596 39 18408040685134603032 200 152 18334011713787023542 20291156 8 18410013268728872780 20871999 31 18335691741974495821 21267235 1 18409176505994159530 21634736 98 18335423499849903252 221490 88 18410299125157599490 22213442 358 18339923826179768929 2306618 200 18131074788028823481 23402539 116 18259982665710223052 23402655 69 18260832540906588924 23557571 272 18271817799986562780 23559900 14 18270392777535674568 2748010 2 18267848648883451777 2871803 45 18335697282187044598 3312278 4 18409731737943974144 3421961 26 17832714847964664763 4214541 1 18337673014667192356 5104073 3 18411417289781012960 559249 180 18119523237606154970 57096353 35 18261118508344978612 58051976 100 18335704888695179006 58051976 378 18341047415947873638 633830 44 16660938673161751272 67856867 119 18333728040499642520 77779 3 18409169883597414892 8809292 202 18410856533975506992 93112 12 18337391548227694756 9709674 26 18199189486362497398 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 317.84 8.42 2.74 0.73 7.36 0.7 -0.05 -3.06 -0.87 -2.07 0.07 -0.13 -0.18 -0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 661.489 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 182.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 5 9 8 4 2 3 7 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 19 1 -0.34 10 0.27 11 0.27 12 0.28 13 0.28 14 0.45 15 0.39 16 0.39 17 1.08 18 0.06 2 -0.34 27 0.36 3 -0.34 4 -0.56 5 -0.54 6 -0.31 7 -0.5 8 -0.45 9 -0.45 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 4 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 8 9 14 15 16 rings 6 4 5 10 11 12 13 rings 18 0 0 0 1 0 1 0 1 1