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1 1 1 1 13 4 14 23 42 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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 73 74 75 76 77 2.4025 -2.9105 -4.7032 2.9115 0.1313 -1.2336 -4.5294 0.6295 2.1147 0.0516 0.6604 -0.1246 2.3995 0.894 4.3216 5.0059 -0.6715 -0.4798 -1.2912 5.0494 6.4835 -1.2033 2.9158 6.1268 7.0568 -2.5817 0.6162 -2.4198 -2.3267 -3.7144 -3.5864 -3.119 -5.1244 -5.2463 -4.5051 2.5648 2.1171 0.9628 1.4208 0.4739 -1.0452 2.7514 4.4203 4.8746 4.5176 0.4256 -1.0523 -1.3984 -0.5429 5.3441 4.0872 6.6367 6.9778 4.0077 2.6425 8.0869 7.0694 5.6764 6.6638 -2.716 0.6857 1.5758 -0.0811 -2.1742 -4.7009 2.7507 -2.9321 -2.7223 -5.1655 -6.3078 -4.8531 -6.1848 -5.0467 -4.6497 -5.4967 -3.9993 -3.9945 -1.7759 4.1154 -3.6974 -0.5033 -3.0299 2.7783 3.686 0.5233 0.2952 -0.85 1.3891 1.255 -1.898 -1.9144 -0.4817 0.7922 2.0714 2.7006 -1.3409 0.9329 0.852 -2.7066 -2.5267 1.9851 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2012.05.21 03967CCA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.7306 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.069 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18410008802807300114 10930396 42 17908681163332489824 11135609 187 18194113024187934817 11578080 2 18335705984001594966 12597179 24 18270962336990480308 12788726 201 18262794189872761378 13540713 5 18113605778200698618 1361 2 18119529834270259436 14068700 675 18192997247613272468 14289585 56 17914318315686313975 14294032 229 18409740568576459576 14790565 3 18407760343718340356 14932702 115 18272928298035310840 14955137 171 17906455785192485234 15082195 135 17470154869576391869 15276724 80 18267308819039645716 15400415 2 18122055399963831877 15575132 122 18335432291653609548 16087824 20 18411701011632468571 19319366 153 17836908028914703645 20028762 73 17262697904020673959 20642791 105 18410566306472859712 20775438 99 18056184787597534766 21049683 271 17980486981063611259 21285901 2 17844268396011420654 21641784 216 18262531410777913716 23576562 1 18189633670230043286 255183 451 17765716115447665679 27425 322 17458628856732983080 283562 15 18410014377162972322 3103668 31 18337386153959650941 4066623 53 18049719917098562941 484989 97 17978237050289277907 5080951 261 16486676088034520414 5171179 24 17985533692312522937 6036956 94 17393623792912798428 6677587 24 16667919356296084517 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 682.75 12.68 7.06 1.4 15.07 0.82 0.12 -7.1 4.03 -13.48 1.65 0.38 -1.02 0.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1455.324 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 381.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 24 38 30 4 6 12 42 37 31 29 5 41 3 39 32 33 17 36 26 35 2 45 47 34 15 13 21 28 25 8 40 22 7 16 9 10 11 46 19 18 14 27 23 43 20 44 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 31 1 -0.68 10 -0.18 13 0.45 14 -0.33 15 0.27 17 0.3 18 0.3 2 -0.57 22 -0.15 23 0.28 26 -0.15 27 0.26 28 0.57 29 -0.15 3 -0.36 30 -0.15 31 0.08 32 0.33 33 0.27 34 0.27 35 0.28 4 -0.81 5 0.05 6 -0.66 60 0.15 64 0.15 65 0.15 66 0.4 7 -0.81 8 0.18 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 7 cation 5 16 20 21 24 25 rings 5 5 10 14 19 22 rings 6 19 22 26 29 30 31 rings 6 4 8 9 10 13 14 rings 6 6 8 11 12 17 18 rings 35 1 1 0 0 0 0 0 1 1