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-2.2492 -2.695 -0.9876 0.0572 1.4442 0.3007 1.7565 2.499 3.2411 2.9282 -1.1087 2.2598 -0.5383 0.8771 1.3513 -1.9599 -2.4784 -3.139 -3.4071 -2.5496 -3.1123 -1.814 -0.0843 -0.8406 1.3421 2.3741 1.509 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0392129800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 128.074 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.868 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10906281 52 18262535722550408616 11370993 70 18202844352838259630 11488393 25 17975965467455333155 11524674 6 17775280556749481662 11578080 2 17985256615762001944 12107698 1 18043537315955217739 12156800 1 16228584200713356407 12236239 1 18334574634013667569 12422481 6 18120920725263996643 13140716 1 17531815782583405256 13583140 156 17129577114757045312 1361 2 18340491067074615934 14028597 1 16988296265899894771 14840074 17 18113335297485632022 14955137 171 17749402455399466961 15131766 46 14708927443867683326 15183329 4 18333444335442706297 15276724 80 17894345575789112820 15297060 5 18201721743699136811 15361156 5 17896325878003920676 15849732 13 17749395858055224585 16090146 7 18272105901749652042 18603816 31 17774990294406976694 18681886 176 18339913900900744985 19319366 153 17095237004331455674 20511986 3 18188481484780606464 21033648 29 17988630931016034928 21781055 127 17986138269062661673 23559900 14 18268985552380586184 23598288 3 18119819263763337443 249057 3 18410295826607353040 3178227 256 17822021878293764505 340366 18 18335986462324333756 4017518 198 17917717894629858142 404807 14 16980143219296584670 5080951 261 18047719815769932202 5265222 85 18201158866385495432 59755656 215 18269273465940092693 6669772 16 18188492371890394699 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 650.38 13.61 3.6 1.94 4.45 2.98 0.31 -6.19 -2.2 -0.2 1.88 -0.11 0.49 -0.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1379.722 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 364.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 91 33 86 103 24 62 55 116 14 108 56 22 101 112 72 57 21 105 10 30 99 74 63 78 84 113 68 40 114 59 19 8 87 109 77 115 45 38 46 96 88 15 93 67 106 60 89 79 104 50 92 71 28 69 58 7 25 97 34 73 17 20 61 107 52 41 47 98 48 23 29 76 31 12 81 49 6 37 18 82 110 94 90 42 66 13 100 70 53 3 2 26 36 85 95 35 9 16 4 27 43 39 54 65 32 75 64 11 111 102 83 44 5 51 80 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 1.38 10 -0.57 11 -0.65 12 -0.65 13 -0.73 14 0.44 16 0.14 17 -0.14 18 -0.14 19 0.03 2 -0.34 20 -0.03 21 0.08 22 -0.15 23 -0.14 24 -0.15 25 0.08 26 0.08 27 0.54 28 0.57 29 -0.15 3 -0.34 30 0.09 31 0.06 32 0.28 33 0.28 34 1.13 35 0.28 4 -0.34 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.36 6 -0.27 7 -0.36 8 -0.36 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 donor 1 5 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 18 19 21 22 25 26 rings 7 14 15 16 17 18 19 20 rings 7 17 20 23 24 27 29 30 rings 35 1 1 0 0 0 0 0 1 2