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-3.6811 1.0248 -4.4544 2.3736 1.538 0.937 2.5453 2.2455 -1.8625 -1.5973 -0.2021 0.1346 0.0384 2.4891 1.6791 -2.3815 -1.6368 1.307 1.9803 1.0171 2.3599 -2.702 -1.2083 1.2085 1.6183 -0.6748 -1.845 -1.083 -0.6976 -1.2227 -1.3764 -0.9051 -2.4781 3.8272 3.5898 3.0117 -1.7249 -1.0068 -4.4886 3.8328 -4.1408 0.7316 -5.5184 3.1221 3.4335 1.7839 3.5642 3.0439 -2.9418 -1.4148 -1.7342 -2.3282 -0.1478 0.0476 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0446F76F00000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 153.2015 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.077 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11434127 23 18413111658199842278 11477941 20 17704063010458165253 14068700 675 17898020259523637835 14856354 85 18341066188938525574 15336146 87 17750790133720964292 15484559 13 14034275591271194802 15513586 35 17774719869795374296 15968369 153 17845934151384439792 21223535 225 17988644044073746564 21792965 68 18340757183928855324 27425 322 17625552190104762197 3552219 110 17825410697515166859 469060 322 17096105648735143139 48014 12 17967813860087365540 508706 21 18273210894119863408 6086070 43 18339624725495805474 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 861.21 17.15 4.74 4 47.52 1.45 -2.62 4.38 -3.26 -8.96 3.97 -5.41 0.59 1.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1870.11 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 468.6 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 2 3 35 91 96 100 50 57 79 94 31 56 44 99 98 64 95 27 48 40 58 39 63 12 87 68 1 20 14 54 47 88 59 84 71 28 32 67 36 77 78 16 6 55 49 80 61 24 60 69 37 89 23 43 76 29 42 75 5 33 25 86 72 11 83 53 13 73 82 10 81 7 74 17 93 38 4 26 62 30 70 92 15 8 85 22 34 21 66 46 9 19 65 41 18 97 90 51 52 45 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 51 1 -0.56 10 0.28 11 0.3 12 0.27 13 0.3 15 0.71 16 -0.24 17 -0.05 18 0.42 19 0.05 2 -0.57 21 -0.14 22 -0.15 23 0.28 24 0.41 26 0.27 27 -0.14 28 0.26 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.08 4 -0.36 40 -0.15 41 -0.15 42 0.28 44 0.28 5 -0.36 6 -0.66 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.4 79 0.15 8 0.05 80 0.15 81 0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.2 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 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 cation 5 8 16 17 20 22 rings 6 19 21 29 31 34 36 rings 6 20 22 30 32 35 37 rings 6 27 33 38 39 40 41 rings 7 4 5 33 39 42 43 44 rings 44 3 3 0 0 0 0 0 1 1