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ncbi.nlm.nih.gov 2012.11.26 10074138 170 18198636445215412321 11370993 144 16916236437845397524 11545043 162 18201435823336094856 11809386 21 18261669281517755794 12166972 35 17749672994819541567 12363563 72 18338807818020017141 12553582 1 18199485418404465127 12616971 3 17024044678800153844 12633257 1 16630245908539780111 12760667 363 18334576867391302043 12788726 201 18336277815762624718 13540713 5 18189921809889208533 13544653 18 18336827597394133629 13583140 156 17702374066672571180 13631057 29 18334010584310962130 13782708 43 18129947776591192470 14068700 675 18259982695200143893 14341114 328 14836127701357889063 14844126 61 18412542085754607275 14848178 5 18186516622583168418 15131766 46 16012455618371922445 15183329 4 15285627798720597203 15188451 53 18335128787731492058 15250474 111 17970902272507679306 15513586 35 12821857609382963195 17349148 13 17968104113977365594 17686467 74 18334008416064984848 17844677 252 18272368647202224248 1813 80 18058182776809342621 18927931 339 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Software 2019.06.18 488.69 14.98 3.68 1.47 14.29 4.14 -0.05 -14.92 2.33 -6.01 0.74 0.33 -0.48 0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1076.903 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 263.5 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2012.02.08 1 12 3 16 15 13 18 14 17 6 20 5 9 19 4 7 11 21 8 10 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.57 11 -0.15 12 0.71 13 0.23 14 -0.24 15 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.73 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 28 0.37 3 0.03 35 0.27 36 0.27 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 0.03 6 0.48 8 0.01 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 2 donor 1 3 donor 1 5 cation 1 5 donor 3 3 4 8 cation 3 7 9 10 hydrophobe 5 3 4 8 11 13 rings 5 5 14 15 16 17 rings 6 11 13 18 19 20 21 rings 6 15 16 22 23 24 25 rings 25 1 1 0 0 0 0 0 1 11