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-0.9469 -2.3064 -3.4692 -3.2836 -1.5267 0.849 1.4538 3.2029 -1.1375 1.2269 0.2375 2.9748 3.9662 3.5204 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 012C65BC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 101.7681 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.674 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10305334 12 18194968439849089459 10319688 67 17274268223793187737 10319926 262 17203613631934739424 10622 236 18411416228385993759 11135926 11 17677634076286068316 117089 54 18266181626416965918 11763715 3 18261128339689572308 11991303 11 17317318411066461116 12107183 9 18339372881303810777 12166972 35 17676486138237313758 12422481 6 17984709909453339062 12633046 712 17532679977390490185 12788726 201 17772772665057627017 13383661 66 17100051945858818251 13533116 47 18336827605772831324 13782708 43 17458338658851663331 14118638 360 18272094928651808356 14251764 30 18114175350081326974 14347332 77 18187640263447619628 14705955 166 14979414879963726706 15475509 8 16226037887003032253 16728300 4 18341894100194788511 18393751 57 12535350112691855501 19319366 153 17621885713552034365 19841028 212 18260263053728496530 20028762 73 18409163282328620602 20642791 105 17988372503267208393 20691028 202 10663807607727483634 208703 8 18335696097340937182 21033648 29 15697722519196261297 21814621 53 17896033403800425121 23559900 14 18189328147425603461 23569914 2 13396668854037946899 2748736 6 10231753370920593874 2838139 119 9799400119144262246 3472631 163 8358262548631100184 34797466 226 15719393958041522022 3886686 26 17554906368532740023 404807 14 17968654917657668623 439807 62 18040712562966607494 46194498 28 16950839323213105140 474113 269 18272641351803151583 484985 159 18117830006668200693 5085150 59 17917991634237832639 5104073 3 18131353016031662768 513202 73 18041279868491464861 6695519 79 16966074358265703817 6697151 62 18270097115918748933 70251023 43 18114462369940509637 7970288 3 18334571335220431578 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 627.82 17.55 4.24 2.24 5.55 0.78 0.82 -19.1 2.42 2.06 1.27 -0.75 0.7 -4.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1335.746 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 352.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 36 83 70 25 113 82 72 63 62 52 86 96 81 6 108 44 85 11 103 30 12 38 2 35 93 18 112 39 74 91 53 89 37 27 8 99 46 48 75 66 67 114 64 101 69 29 32 42 73 43 110 77 17 56 47 55 57 111 14 9 107 59 49 92 19 51 16 68 84 41 65 106 34 95 94 61 50 58 79 20 76 45 40 71 3 22 13 78 115 7 23 102 4 24 31 109 10 28 105 88 33 21 100 98 15 60 104 87 54 80 5 97 90 26 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.08 10 0.3 11 0.3 12 0.3 13 0.3 14 0.5 15 0.71 16 0.1 17 0.05 18 -0.09 19 -0.05 2 -0.38 20 -0.14 21 0.05 22 -0.15 23 0.18 24 0.81 25 -0.15 26 -0.15 27 -0.15 28 -0.01 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.28 4 -0.28 41 0.37 42 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.43 50 0.15 51 0.15 52 0.15 6 -0.57 7 -0.66 8 -0.66 9 -0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 9 donor 5 1 16 18 19 20 rings 5 4 17 22 25 28 rings 6 21 26 27 29 30 31 rings 6 7 8 10 11 12 13 rings 32 0 0 0 0 0 0 0 1 4