643764 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 8 8 8 8 8 7 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 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 11 12 13 13 13 14 14 15 16 16 17 17 18 19 21 21 21 22 22 22 23 23 23 18 22 19 23 20 21 10 11 7 10 11 8 24 25 9 26 27 12 28 12 14 29 15 16 17 15 30 31 19 32 18 33 20 20 34 35 36 37 38 39 40 41 42 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 14 11 30 15 13 31 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 2.7037 2.4409 3.6679 -3.9761 -1.6824 -2.4833 -2.2181 -1.9116 -2.9234 -3.3798 -2.0025 -3.6287 0.4127 -1.8937 -0.7493 0.8804 1.0134 2.1119 1.979 2.5948 4.9576 2.2051 1.8814 -1.3882 -3.1162 -0.9148 -1.9191 -3.0879 -4.3598 -2.7362 -0.647 0.403 0.6804 5.1466 5.706 5.0477 2.7811 1.1512 2.3241 2.0805 0.803 2.3507 1.9211 -2.2932 -0.6435 -0.3106 2.5632 0.3623 0.1613 -1.2906 -2.1851 -0.5236 1.5619 -1.8203 0.7154 1.6014 1.1978 -0.5707 1.5555 1.0971 -1.0292 -0.1952 -0.4217 1.8774 -3.3305 0.7962 0.4907 -1.5691 -1.4235 -3.1634 -2.4898 1.9479 1.1841 -1.2247 2.5797 0.6496 -0.8337 -0.9297 2.5833 2.1728 0.8751 -3.1463 -3.4086 -4.2759 -1.1324 1.1274 -0.7288 1.3048 -0.468 -0.3875 -1.8153 -2.1464 -1.5168 0.2496 0.1724 -0.4422 1.4273 1.6453 2.1944 1.6433 0.5039 -0.2233 0.9162 -0.0171 -0.1633 -2.4678 0.3241 -2.1454 -2.3542 -1.7852 -3.2337 -1.9579 -0.0025 2.2293 3.2759 2.3689 0.3607 -0.0428 -0.8457 0.8021 -3.0722 -2.4929 -2.8912 -0.7363 0.4954 0.6093 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009D2B400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 99.7128 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.533 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11140007 195 15840164384219632007 11578080 2 18198033959687513608 12156800 1 13033049333139709503 12363563 72 17130965681704249189 12403259 327 11958624476733203407 12553582 1 18130494284755287051 12633257 1 15194727960096178679 12714826 92 18201429264625849065 14022347 108 17203061711452196273 14251764 3 16153981473648677756 14787075 74 17915160537751513600 15664445 248 17907562981081321093 16752209 62 17775002328715130009 17349148 13 18187357732262291488 17492 54 16520749011815986023 18522851 12 18271809085624376771 18981168 100 12757711929287565873 20291156 8 18273207612474419011 20600515 1 16988572298509339481 20645476 183 18198343957667896625 21731516 1 17988629848525968049 23402539 116 17895193230644894496 23419403 2 15097508965884816555 238 59 17313379071467318614 5262128 65 17459172049915502781 90525 40 18128820746542863681 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 439 7.02 2.87 2.17 1.46 1.22 0.63 2.69 1.33 -0.09 0.02 -0.08 -0.52 -1.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 925.616 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 246.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 19 34 9 24 43 2 49 12 15 27 10 47 29 30 31 40 42 21 33 36 14 48 44 39 32 11 3 41 25 7 23 28 20 26 8 5 35 18 13 22 38 46 45 6 17 4 37 16 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 29 1 -0.36 10 0.62 11 0.62 12 -0.14 13 0.03 14 -0.14 15 -0.18 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.36 20 0.08 21 0.28 22 0.28 23 0.28 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.57 5 -0.57 6 -0.42 7 0.3 8 0.14 9 -0.29 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 6 13 16 17 18 19 20 rings 6 6 7 8 9 10 12 rings 23 0 0 0 1 1 0 0 1 1