54692914 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 16 8 8 8 7 7 7 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 2 2 3 4 5 5 5 6 6 6 7 7 8 9 9 10 10 10 11 11 11 12 13 13 14 15 15 16 17 18 18 19 21 21 21 21 23 23 23 25 25 25 22 24 16 33 14 20 9 10 14 20 22 34 8 22 24 12 13 11 26 27 12 28 29 15 16 18 17 19 30 17 20 19 31 32 23 24 35 36 25 37 38 39 40 41 1 1 1 1 2 2 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 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 -3.636 0.7818 1.3371 -0.6247 3.0813 -1.3405 -3.4876 -4.8377 3.5782 4.1258 5.3691 4.8935 2.843 1.8004 5.5529 1.4569 0.966 3.5141 4.854 -0.4215 -6.3804 -2.7507 -7.1204 -5.053 -8.5017 3.7598 4.3233 5.6484 6.2151 6.581 3.0375 5.3525 1.1009 -1.0073 -6.3036 -6.987 -6.5277 -7.2197 -9.1319 -8.4355 -8.9944 1.0363 1.9017 -2.7113 -1.577 -1.2337 0.0087 -0.7466 -0.4934 0.0538 -2.0964 -1.2031 0.1324 1.1113 -1.5779 1.3415 0.8072 -0.4464 2.3357 2.4467 -0.7441 0.9103 -0.0157 -0.0769 0.4166 0.4205 -2.5274 -2.9179 -1.1697 -1.5606 1.4414 3.2309 3.4113 2.7085 0.6597 1.8844 1.0783 -0.2493 -1.048 0.5668 1.3722 -0.3058 -0.6771 1.1425 -0.1415 1.8083 -0.3919 0.221 1.1575 0.9907 -0.2585 -0.9573 -1.1725 -0.6931 0.2449 -0.0323 -0.6342 0.6508 0.5239 0.3038 -0.1318 0.9327 -0.3527 0.3485 -1.2756 0.0647 -1.6709 -1.8956 -0.2599 -2.23 -0.5777 -0.964 0.6933 -0.0721 0.7085 -0.4863 -0.8518 0.5464 -2.1825 -0.775 -0.7879 -2.2076 -2.3247 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03428C3200000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 65.3814 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.953 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 17632858625618227823 10411042 1 17979923710006650750 10693767 8 17845099459214327894 12236239 1 16988850453465319139 12403259 415 18187660127323288571 12730499 353 18334301958897367243 12838862 33 18271523200402419000 13402501 40 18259987093136294261 13627175 4 15984523638829504407 13668630 136 16774081760907036261 13685833 64 11743840279047296269 14117953 113 18339087086107153732 14528608 73 18412261744506785879 14681490 219 18341891870885429833 15003188 100 18335982047156235517 15183329 4 18131070416379889033 15475509 35 12823027361559636196 15475509 84 12396563140383822598 16988056 13 18341325703669623433 1813 80 14045744811402773490 20157964 124 18411419518188426742 20554085 129 16660357083097758177 20612939 158 18343026583716224728 20645477 70 18201170888305042142 21033648 29 17749395900593246296 21130935 74 8574708010251733741 21150785 3 16988560234025124181 21521239 73 18131914853445960303 221357 26 18413105035481694765 22289505 5 18411422800092372388 23081809 10 17417819426638280899 23424782 7 18334860571846520339 23522609 53 17345497980006937881 23559900 14 18409165550186721913 255183 451 17698734610155326582 29717793 49 17703797985158290388 312425 54 9151168779913991381 335352 9 18413113858172241558 3472631 163 16950569920999189733 3663271 9 11674886585134232165 4073 2 18187370969056527171 4098825 35 18271526387009637721 46194498 28 18342738472925384597 465052 167 9655585093405812360 495365 180 18059292175763116024 59682541 52 18272646818974265303 59755656 215 18187364307482772141 6327066 14 18122063363254977628 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 480.81 18.31 2.22 1.25 35.1 0.02 0.01 -4.26 -10.08 -3.87 0.01 1.1 0.24 1.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1042.043 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 265.7 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 2 17 24 25 16 11 18 26 23 15 22 4 10 20 13 21 6 5 9 12 7 8 19 14 1 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 28 1 -0.08 10 0.3 11 0.14 12 -0.14 13 0.03 14 0.62 15 -0.15 16 0.05 17 0.03 18 -0.15 19 -0.15 2 -0.53 20 0.62 21 0.18 22 0.44 24 0.2 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.45 34 0.37 4 -0.57 5 -0.48 6 -0.49 7 -0.34 8 -0.34 9 0.12 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 2 donor 1 25 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 donor 1 8 acceptor 5 1 7 8 22 24 rings 5 5 9 10 11 12 rings 6 5 9 13 14 16 17 rings 6 9 12 13 15 18 19 rings 25 0 0 0 0 0 0 0 1 11