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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 -0.2819 0.2018 1.2727 -2.4633 0.7774 -3.1295 -3.2679 -4.4915 -4.3031 -5.5246 -5.6526 -0.6543 -1.0847 -1.0994 1.2525 -1.3596 1.6618 -1.2502 -1.7707 3.148 1.3526 -1.6613 -1.9215 -1.2036 4.028 2.3963 -2.3586 1.8518 4.4598 4.4097 0.5142 5.2734 5.2232 5.6552 -2.4973 -2.3021 -3.5725 -4.387 -4.8655 -4.4235 -3.9469 -5.2516 -6.4981 -6.3485 -6.0823 -3.0366 -1.1513 0.5661 2.2203 -1.0718 -1.9711 3.4087 3.3688 -1.7761 -1.6135 -1.7482 -0.1457 3.4219 -2.8963 -3.0399 -1.4894 2.3695 4.1671 4.0777 -0.3058 5.6091 5.52 6.2884 -1.2864 -3.4844 0.9058 -0.9353 -0.5929 -1.3189 -0.1238 -1.9583 0.8912 -0.9403 0.2334 -0.452 -0.9514 0.971 -1.5264 1.4296 0.1187 1.8299 2.7469 -0.1254 -2.9313 3.1473 3.6058 0.5292 0.6983 -3.8202 5.015 -4.9948 1.9614 0.1968 -4.74 2.7227 0.958 2.221 -2.0701 0.3773 -0.4899 -2.7528 -2.4322 1.6791 1.3792 -0.5688 -1.4326 0.9742 -0.119 -0.602 -1.1334 -1.5222 -1.2157 1.5218 3.1105 0.1241 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18047205054885867719 11578080 2 17903098654259696252 11763715 3 15357991014389008126 11991303 11 13758359998780770629 12160290 23 17097225926529691629 12422481 6 18260552229269741185 12549972 3 17903640678905714644 12608794 3 18055617650193768312 12788726 201 17532110386958524116 12977781 61 18117269260159622135 12988421 55 18059275661434300602 13149001 5 17615126581562436487 133893 2 17557967473487142638 13583140 156 18054233120035092502 15131766 46 17414425397495331728 15420108 30 17760950818650725781 15775530 1 18118687616878776135 15815584 197 18056755422033489886 17980427 23 18120948462558419779 18365409 1 17699857516738988951 18393751 57 18269837690923658594 20600515 1 17386300903473059875 21033648 29 17985851412480782363 229495 10 18130506310710863719 23419403 2 18051704243359889559 244849 19 18121780526002610999 3380486 145 17540229361317594132 376196 1 17468146173912473428 469060 322 18270101535307831229 5171179 24 18050008796746662427 552612 73 18121519976296723956 621550 34 18411991242765347503 6523845 18 18272097102237394308 6691757 9 17843370065394870626 7288768 16 17702945967253623362 7399639 24 18410858754516024366 9658208 31 17465110336461500845 9981440 41 18051940737392080828 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 672.13 10.37 5.89 3.28 4.12 3.11 0.34 -5.03 -11.8 1.32 4.21 -1.61 -1.15 5.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1437.085 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 370.6 Conformer RMSD 7 2011.04.04 1.2 Diverse Conformer ID List 6 2012.02.08 1 71 40 35 38 25 6 82 77 80 8 79 68 48 41 60 37 21 55 84 70 67 27 7 43 83 46 18 53 2 66 85 50 58 64 59 22 61 81 15 45 52 28 56 20 54 23 3 36 76 69 29 17 14 12 63 65 30 4 26 24 10 62 75 32 42 44 72 39 16 34 11 51 74 78 47 5 57 49 33 31 9 19 13 73 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 41 1 -0.57 12 0.5 13 0.57 14 -0.14 15 0.48 16 -0.14 17 0.57 18 -0.15 19 -0.15 2 -0.28 20 0.2 21 -0.04 22 -0.15 23 -0.14 24 0.14 25 -0.14 26 -0.15 27 0.14 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.01 32 -0.15 33 -0.15 34 -0.15 4 -0.73 46 0.37 5 -0.66 50 0.15 51 0.15 54 0.15 58 0.15 6 0.3 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 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 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 5 2 21 26 28 31 rings 6 14 16 18 19 22 23 rings 6 25 29 30 32 33 34 rings 6 6 7 8 9 10 11 rings 34 1 1 0 0 0 0 0 1 2