60192896 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 8 8 8 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 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 3 3 4 4 4 5 6 6 6 6 7 7 8 8 9 9 9 9 11 11 11 12 12 12 13 13 14 14 15 15 17 17 18 18 19 19 20 20 21 21 22 23 24 24 25 25 26 26 27 28 28 28 10 15 42 23 28 7 8 10 16 7 8 14 29 15 30 16 31 10 11 12 32 13 33 34 13 35 36 37 38 17 18 39 40 19 20 21 41 22 43 23 24 22 44 45 25 26 46 27 47 27 48 49 50 51 52 2 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 1 1 1 6 7 14 8 29 2 1 7 4 6 15 30 1 1 8 4 16 6 31 2 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 -3.7587 0.6193 3.3784 -2.0582 -1.5469 -0.1069 -0.828 -1.4127 -4.3575 -3.3842 -5.8506 -4.4052 -5.9173 0.5326 -0.6223 -1.4871 1.8728 -0.2575 2.423 2.7119 0.2926 1.6329 3.436 2.7903 4.2384 3.5927 4.3168 4.1553 0.6175 -0.7851 -1.7309 -4.2416 -6.0468 -6.4768 -3.8416 -4.1693 -6.1674 -6.5553 -1.4082 -0.6071 -1.3031 0.7211 3.466 -0.3223 2.0612 2.2318 4.8295 3.6533 4.941 3.9893 3.8193 5.2277 0.7104 2.2844 0.0776 0.5062 2.4304 0.1478 0.6864 0.3216 0.3441 0.5397 0.1519 -1.0515 -0.8199 -1.2535 2.1437 1.491 -1.4504 -2.3373 -2.7312 -0.3395 -3.6182 -3.8151 0.3874 0 1.4536 1.0665 1.7934 0.8806 0.9056 0.0353 -0.5887 1.1472 -0.3299 1.0439 -1.1746 -1.881 -0.3345 -1.6968 2.4969 2.7959 -2.2103 3.2266 -2.9037 -4.4621 -4.8123 -0.5546 2.0651 1.3313 2.6237 0.495 1.9232 0.7852 2.0384 2.2884 1.6089 0.5239 -2.2833 0.0247 1.2665 -0.76 -0.3033 0.8729 0.0344 -0.96 -1.1621 0.07 1.6099 -1.6048 -0.2624 0.4531 -0.2118 -0.6632 0.5037 0.1714 0.2818 -2.0137 -0.1237 -2.4194 -1.4744 2.4942 -0.3074 2.1478 -1.2764 -1.0464 0.9994 -0.0507 -1.8879 -0.2834 -2.1125 -1.029 2.2859 0.7314 0.7183 2.5061 -0.4672 0.8023 0.2111 -2.7642 0.549 -3.471 -1.7916 3.5057 2.4957 2.2924 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396788000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.5969 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.674 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18334014990683767403 10165383 225 18120689944218628276 10906281 52 17603880979145859709 11578080 2 18195229032694917105 12166972 35 18335415738960212712 13224815 77 18410577241016353335 13617811 41 18334847351937144781 13911987 19 18188788260755823085 144659 39 17240489160202185019 14787075 74 18130511924053998849 15537594 2 18202008733519616271 161222 619 17197968983649954120 17349148 13 18113334184978358315 17492 54 18041568060369375389 17818456 19 12179841680666871959 19319366 153 18410565193866106503 20691752 17 18271537441490430904 20715895 44 17386272200312122733 21315764 371 18202283640873951379 22149856 69 18336278881779950859 23419403 2 15601938357858074288 23559900 14 17971468494840856391 23598288 3 17414148006483203741 3052486 1 18192146216596171010 34797466 226 16487254404763403377 350125 39 18335703806601349406 4340502 62 18413102879439565907 469060 322 18189597497345797199 57527295 17 17272325408316494334 6913067 236 18261375759500417653 70251023 43 18124323696693815747 7097593 13 17407126456603942187 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 548.66 10.13 3.23 2.2 10.47 3.35 0.26 -2.48 -1.86 -2.02 0.15 -1.35 -1.69 -0.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1186.258 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 300.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 8 27 23 25 14 7 22 36 33 31 21 28 35 26 16 19 12 29 24 18 30 4 11 10 15 32 9 20 34 2 3 13 17 6 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.57 10 0.58 14 -0.11 15 0.28 16 0.38 18 -0.15 19 -0.15 2 -0.68 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.28 3 -0.36 4 -0.51 41 0.15 42 0.4 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.56 6 0.11 7 0.22 8 0.41 9 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 4 4 6 7 8 rings 4 9 11 12 13 rings 6 14 17 18 19 21 22 rings 6 20 23 24 25 26 27 rings 28 3 3 0 0 0 0 0 1 1