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-5.6162 -4.2521 -0.5892 -0.7566 1.2404 -1.1636 1.401 0.211 -2.0199 -1.6508 2.0167 -1.6223 0.3766 0.0299 -0.7374 0.2168 2.1949 1.2457 1.4515 0.7098 0.2022 -0.5382 -0.3053 0.8394 -0.2846 -0.5037 0.5341 -1.744 -0.112 0.3315 -1.9466 -0.9089 0.2059 -0.5756 -1.1197 0.0526 -0.4182 -0.3671 -0.6807 0.2402 1.2081 -0.7252 1.2108 -0.7226 0.2454 2.2197 2.2753 1.7502 0.4832 1.4904 -0.5879 0.4276 -0.8249 -1.3812 0.4248 -1.237 -0.6235 -1.2236 0.4379 1.5082 -2.563 1.1744 -2.9205 0.5735 -0.8458 -1.9644 0.2942 -0.5553 0.468 0.9439 -1.5084 1.9591 -1.4737 0.2473 2.8855 2.2325 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04156B6200000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 108.2417 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 65.975 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18124317375351106663 11135926 11 15791729694140108586 11297750 10 18058164119888290105 12013929 94 18266180707594034254 12082328 90 18342738525029559190 12089408 11 18333732426051070316 12104220 1 18410569579507224789 12373685 5 18410007698077590886 12539745 222 18272372000933184075 12741549 16 16916795149689887963 12788726 201 18335418007236104691 13008946 119 18128543657408823089 13560911 23 18261109707962712016 13947934 56 18411419488129294511 14068700 675 18264489675631642143 15554971 5 17894911858995526876 1577012 14 18261112963911438226 21130935 74 18410571774425637346 21639891 77 18131074874687915865 22149856 69 18113618942813822872 23081809 10 17967542302485553908 23522609 53 17823726151656012308 249057 25 18114473360893130732 3504750 166 18333167262760157486 4339292 15 17774435101175015255 4403749 210 18131632283495598518 4938544 92 18413109441938383365 5028188 123 18409177610950385006 58083652 198 16732984275651282148 6009941 240 18273216374503024104 6691757 9 18341615889487687457 99344 41 18409730639023651122 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 683.64 31.84 4.91 1.48 84.94 0.91 -0.14 -0.32 -6.58 -21.12 -0.27 1.16 -0.24 -3.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1462.081 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 373.5 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 2 8 32 33 35 26 27 18 34 44 52 47 17 11 38 48 16 37 28 42 41 24 9 36 4 43 23 46 22 51 31 53 49 15 20 45 30 25 6 14 7 29 40 39 12 13 21 3 19 5 50 10 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 49 1 -0.57 14 0.57 15 0.57 16 -0.14 17 -0.15 18 -0.15 19 0.1 2 -0.57 20 -0.15 21 -0.15 22 0.03 23 -0.15 24 0.16 25 -0.18 26 -0.15 27 0.16 28 -0.14 29 0.62 3 -0.73 30 0.12 31 0.1 32 -0.15 33 -0.15 34 -0.15 35 -0.15 4 -0.87 47 0.37 49 0.4 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.55 60 0.37 61 0.15 62 0.15 63 0.15 64 0.15 65 0.4 66 0.4 7 -0.9 8 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 cation 1 4 donor 1 5 acceptor 1 6 donor 1 7 cation 1 7 donor 6 16 17 18 20 21 22 rings 6 30 31 32 33 34 35 rings 6 5 19 23 24 26 27 rings 6 8 9 10 11 12 13 rings 35 1 0 1 1 0 1 0 1 4