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2.3543 2.4052 -0.8901 0.452 0.329 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 0359D1D300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 53.6089 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.709 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 17822012008094758731 11089746 13 17846223263203126366 11135609 149 16698947596180565910 12422481 6 18113608002413404908 12596602 18 16009033929369000529 12664476 115 18411146822172354868 12925494 130 18191588537222048573 13103583 49 16370720456869229050 13561361 72 18259983777648518860 13878862 14 18341885256476986694 14223995 32 18191015716584396596 14556957 393 15769787822969258387 14739800 52 18187919526711637947 14950920 106 16588303959455945362 14951699 99 18190181376917879684 16067690 210 17968929919850256360 16708801 149 18408037416174874516 18470217 77 18120090839072806283 19053607 189 18261110738164357373 20691028 202 18130794434571476393 20715895 44 17989205984456477354 21033648 144 17988924517336529990 21033648 29 18410574015532876326 21223535 225 17416987040095733184 21388113 180 18270674380845167048 21859007 373 18411415086373125060 23559900 14 17971481701802592191 2748736 6 17988638622880579137 2838139 119 18272363136110233279 3459 39 18260543424549951847 376196 1 18343022203029963894 44249763 50 18271519892575942135 44317340 157 17418383522731376070 4918590 3 15482382153310494879 508706 21 18337668745163862119 5104073 3 17968663696745057491 58902169 19 15482399676903396540 6086070 43 17846500348981781902 6697151 62 17202784600832490198 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 587.65 19.56 3.58 2.28 6.58 0.44 -0.29 13.05 -2.98 -0.13 -0.4 -1.35 0.96 4.92 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1208.033 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 338.1 Conformer RMSD 7 2012.01.18 1.2 Diverse Conformer ID List 6 2012.02.08 1 127 104 123 81 110 22 96 33 71 130 62 37 68 20 59 125 97 66 69 67 82 27 64 131 119 88 117 107 111 30 29 43 129 101 63 77 115 5 122 90 84 57 75 18 70 76 60 80 42 55 39 95 85 53 108 112 128 118 34 94 99 51 32 49 19 86 100 93 23 17 2 50 105 87 12 38 126 103 36 11 52 44 40 92 45 56 89 78 14 113 13 73 54 121 120 98 46 10 91 25 35 16 28 41 8 31 83 65 26 124 116 132 58 24 47 106 48 74 15 109 102 9 133 6 21 72 61 79 4 7 3 114 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 36 1 -0.18 10 -0.73 14 0.36 15 0.36 16 0.3 17 -0.01 18 0.54 19 -0.15 2 1.45 20 -0.15 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.01 28 -0.15 29 0.18 3 1.2 30 0.11 4 -0.65 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 6 -0.57 7 -0.65 8 -0.65 9 -0.85 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 10 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 6 17 19 20 22 23 25 rings 6 21 24 26 27 28 29 rings 6 9 11 12 13 14 15 rings 30 0 0 0 0 0 0 0 1 2