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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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 2.6717 -2.6713 2.758 -2.7575 2.8078 -2.808 5.7402 -5.7405 0.6982 -0.6982 1.3963 -1.3965 0.6985 -0.698 1.4475 -1.4473 0.6965 -0.6969 3.5078 -3.508 1.3967 -1.3961 5.0087 -5.0089 0.6971 -0.6962 7.1777 -7.1779 7.9549 -7.9551 8.312 -8.3112 8.3177 -8.319 9.0322 -9.0314 9.0378 -9.0391 9.3951 -9.3953 1.1815 -1.1819 3.3354 -3.3356 3.2728 3.2307 -3.2722 -3.2317 5.2932 5.2586 -5.2926 -5.2597 1.2321 -1.231 5.48 -5.481 7.4745 7.4671 -7.4755 -7.4666 3.1528 -3.1525 8.034 -8.0324 8.0439 -8.0461 9.31 -9.3084 9.32 -9.3221 9.9556 -9.9558 -2.9719 -2.9725 -5.5218 -5.5229 -0.3885 -0.3888 1.8598 1.8596 -1.6865 -1.6867 -0.473 -0.4732 -4.2326 -4.2328 -2.9595 -2.9598 0.734 0.7339 0.8564 0.8562 -5.446 -5.4463 0.5993 0.5991 -6.6531 -6.6532 1.6266 1.6263 2.9157 2.9155 3.4846 3.4849 3.541 3.5401 4.6789 4.6792 4.7352 4.7344 5.3042 5.304 1.705 1.7049 -1.2524 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ncbi.nlm.nih.gov 2012.11.26 10190206 1 18196078057492871295 11578821 258 18264489658257750332 12522641 68 18130508625587856950 12539765 74 18272090461352525670 13008946 113 18337106770157285865 13008946 119 18342178886205786065 13008946 267 18339642235582040565 13248334 5 18122626050508479451 14400156 413 18049713024161940165 15328684 2 17608623310778932016 15439362 3 18410575046067058270 23523787 8 15841547479204857804 23523788 1 12396567504350306944 3918712 181 18412544297294545520 4073 2 18336268926314549867 4403749 210 18337397140222282761 4516262 110 18338228268488327213 54728670 133 18046915054162159563 57816332 4 17905048053927080867 6698420 124 18411138039481303236 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 779.78 31.82 13.49 0.91 0.01 15.84 0 -101.76 0.01 0 0.01 0 -1.27 -0.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1704.273 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 419.2 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 12 16 9 17 18 5 13 4 20 14 15 21 10 6 11 7 2 19 23 8 22 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 60 1 -0.57 10 0.09 11 0.1 12 0.1 13 0.09 14 0.09 15 0.4 16 0.4 17 -0.15 18 -0.15 19 0.37 2 -0.57 20 0.37 21 0.08 22 0.08 23 0.27 24 0.27 25 -0.15 26 -0.15 27 0.41 28 0.41 29 -0.14 3 -0.53 30 -0.14 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.53 40 -0.15 41 0.15 42 0.15 43 0.4 44 0.4 5 -0.87 53 0.15 54 0.15 55 0.36 56 0.36 6 -0.87 61 0.45 62 0.45 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.9 70 0.15 71 0.15 72 0.15 8 -0.9 9 0.09 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 12 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 17 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 1 7 cation 1 7 donor 1 8 cation 1 8 donor 6 13 14 21 22 25 26 rings 6 29 31 33 35 37 39 rings 6 30 32 34 36 38 40 rings 6 9 10 11 12 17 18 rings 6 9 10 13 14 15 16 rings 40 0 0 0 0 0 0 0 1 95