53453196 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 8 8 8 7 7 7 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 4 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 11 14 23 15 7 9 10 25 8 11 36 12 15 37 8 26 27 28 29 30 31 32 33 34 35 12 13 14 38 17 16 18 19 20 39 21 40 22 41 23 42 24 43 24 44 45 46 2 1 1 2 1 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 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 12 6 11 13 14 38 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 -0.6699 -2.7314 1.8521 -3.6966 -0.9942 1.4728 -3.1613 -1.6557 -5.1851 -3.3239 -0.5513 0.1218 -0.652 -2.1051 2.2585 3.7043 -3.013 4.6484 4.1169 -4.2784 6.0053 5.4736 -4.0536 6.4178 -3.2642 -3.4281 -3.6483 -1.2763 -1.3529 -5.4786 -5.3951 -5.6896 -2.2591 -3.8858 -3.5863 -0.8478 1.8933 -0.1944 -2.7982 4.3468 3.4151 -5.2349 6.7406 5.7951 -4.6937 7.4741 0.2158 -1.5103 1.1973 1.8924 1.2242 -0.8544 2.2391 2.4105 1.6447 2.9057 0.2135 -0.9162 -1.9368 -2.0457 0.2044 0.1049 -2.6659 0.746 -0.6287 -2.501 0.6535 -0.7212 -1.7918 -0.0801 1.0016 1.4218 3.1604 2.6257 3.2545 1.2785 0.8847 2.5845 2.8186 2.6703 3.9035 1.1415 -1.6559 -2.7476 -3.1743 1.3187 -1.1149 -2.8536 1.1521 -1.2857 -1.4263 -0.1508 -2.0445 -0.9661 -0.9285 0.7836 0.015 0.0987 -0.5561 -0.479 0.7674 1.8379 -0.821 -0.1013 0.3089 0.1146 -0.3298 -0.0006 0.9413 -0.8026 1.1117 0.3291 -0.4924 1.422 -0.8281 0.6199 1.0646 -1.2351 -0.8939 -1.4849 0.1475 1.7546 0.0111 0.528 2.0623 2.7466 1.4762 1.017 0.5593 0.8725 1.8708 -1.6757 1.7827 0.6868 -1.1171 2.2925 -1.6176 0.8625 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032FA18C00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 61.9578 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.677 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10493431 412 18268719316480474369 1100329 8 18410860979763251505 11036077 4 18336255748131208330 11315181 36 18113614634264954854 11578080 2 17416713278985637879 12107183 9 17900527979326915562 12166972 35 17751356407884438967 12293681 4 17846221012139266232 12390115 104 18342185435978008386 12403259 415 17560797767209950058 12633257 1 18408606937638819820 12788726 201 18266754639023872820 12838862 33 18339070507511908417 13140716 1 18411418444489482889 13583140 156 17418369190810325826 13947920 75 17846201260459624557 15338160 23 18343025514306902144 17844677 252 18201156654772841248 17980427 23 18408326609201840285 18915476 22 16773248279274123470 19377110 9 17968371343027688136 200 152 18114173198682662358 21033648 29 17489009536193382370 21065198 48 18187079568969161522 21202864 24 18335987484663758365 21236236 1 18411418423066789743 22182313 1 17703246039211762478 22224240 67 18269841930853549225 23402539 116 18341044233066319351 23522609 53 17896343392822583964 23557571 272 18130799970467543278 23559900 14 18043238253044763964 25147074 1 18114757030756469332 312423 11 18113623425983836812 350125 39 18335419114482793092 497634 4 18113333133318058958 5104073 3 18336814352469075136 5171179 24 17773300443576551049 5486654 2 18341334379982972369 56633871 153 17610035894930547962 59755656 520 18269841921392747448 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 461.36 13.31 3.11 1.32 17.45 0.28 0.09 0.93 3.33 -6.48 0.8 -0.18 0.37 -1.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 965.962 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 259.6 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 42 30 20 6 36 43 21 40 48 34 54 39 53 26 11 10 24 7 29 5 23 37 25 44 50 35 22 4 16 31 17 9 18 45 28 46 15 38 19 13 41 32 14 27 47 33 52 2 55 12 8 51 3 49 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 36 1 -0.57 10 0.5 11 0.62 12 0.12 13 -0.11 14 0.09 15 0.54 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 -0.15 22 -0.15 23 -0.01 24 -0.15 25 0.45 3 -0.57 36 0.37 37 0.37 38 0.15 39 0.15 4 -0.96 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.73 6 -0.54 7 0.5 8 0.3 9 0.5 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 1 6 donor 5 2 14 17 20 23 rings 6 16 18 19 21 22 24 rings 24 0 0 0 1 0 1 0 1 4