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-4.5716 -3.9074 -5.9007 -6.8919 -6.2007 -8.1832 -7.4919 -8.4831 2.6689 1.5162 0.9473 1.7389 1.0894 0.3108 -0.6318 0.4782 3.255 3.3062 7.8162 5.0106 5.5624 6.6943 5.0216 7.2715 -4.2327 -6.6898 -5.4473 -8.9557 -7.7255 -9.4885 -1.1612 -0.2206 0.2828 0.2625 -1.2225 -0.4577 1.5565 -0.7421 -0.011 0.1292 0.8253 -0.5283 0.471 -0.2869 -1.8649 0.0738 -2.156 1.8333 1.0668 2.8053 -3.58 2.4212 0.4216 1.6414 0.0754 1.0554 -1.2399 0.7201 -1.5752 -0.5952 -0.7455 -1.7752 -0.9879 0.4992 1.1353 -0.2937 0.8341 1.8566 -2.6581 2.1645 0.792 3.8569 -4.1348 -3.6536 -4.0522 3.173 2.5719 2.0868 -2.0235 1.4825 -2.5989 -0.8563 -2.2955 -0.447 -1.2384 -0.755 0.8315 -0.5975 -0.3507 -1.7311 0.5845 -2.2453 0.0397 -0.0185 0.2363 -1.4792 0.1518 0.6654 0.5749 0.0735 0.9182 0.3336 0.7718 0.7564 0.0142 0.1635 0.4331 0.486 0.7876 0.8935 1.195 1.2479 -2.474 -1.603 0.9196 1.4598 -2.4804 -3.1685 0.7956 -0.1447 -0.0321 -0.2596 1.2505 0.2059 -0.1674 1.1066 1.53 0.9614 0.6055 0.2078 0.7636 0.933 1.4726 1.5651 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 035F8AC800000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 106.845 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.838 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18060140946915074109 106641 1 18272091638985882345 10816530 90 15482384352871366856 10939801 23 18060419161748753488 11386260 185 10087639325854782530 12596602 18 18409167688763775065 13073987 5 18410573955087115488 13177829 20 18410576214756507553 13533116 47 18334575712055479962 13668630 136 16588031225750674995 13673619 4 15647054872147571239 13726171 33 16987147452500334632 13782708 43 17894908473585643802 14068700 675 14273453682716752199 14251764 18 17846213384714502709 14294032 229 16558745780293409245 14347424 109 18341892970132715986 14849402 71 18271526528174191081 15183329 4 9223239541862361877 15392192 104 17895765126609199772 15419008 91 17603850218374035853 15475509 35 17386275482041988682 1577012 14 17632571677819389317 16992779 147 18199178672104974944 18222031 100 15719397217821173700 20028762 73 16877664573426590818 20105231 36 18270968951894750734 20505436 4 18059569261530916846 20554085 129 15410894050402839894 21130935 74 18335424552127953883 21344244 78 17531248374522704428 21424621 283 13614524039518594751 21781055 127 16056610824607005614 21792934 111 18186801358141794109 22224240 67 18187363251100334531 23081809 10 17632002122248393439 23569943 247 17099454580343081378 23576562 1 11023240102826806379 3383291 50 17023193764454019995 3663271 9 18412266116720268073 397830 11 18259981570003309861 4066623 53 11241970395304217950 4073 2 18261394511317498666 4093350 32 17918277558822020518 4340502 62 18333729130983187114 5104073 3 18339927013166848065 5385378 56 15913053075313420470 54076057 127 18341896290907456546 5470011 282 8862936178689281483 6126387 218 18334011693430596881 6438161 24 12035724349075268052 68570916 9 18339643468463890855 86090 222 17386858205592772362 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 581.63 25.24 2.51 1.47 31.53 0.78 -0.89 0.85 14.26 -5.63 0.82 0.5 0.33 0.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1286.641 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 310.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 121 70 123 130 80 138 71 54 115 126 55 104 96 77 117 141 75 28 124 20 29 137 83 36 89 140 120 10 101 103 65 99 53 107 79 86 51 112 100 135 8 109 82 143 16 93 97 110 59 142 64 118 78 9 133 74 44 42 87 129 49 58 144 3 56 127 131 17 111 14 114 22 139 26 40 37 69 57 92 81 34 76 134 108 73 15 91 30 136 98 128 33 88 50 38 52 46 27 132 62 94 113 41 39 47 21 116 60 32 45 125 2 31 95 90 122 61 43 66 12 18 7 102 35 106 72 119 11 105 85 19 48 6 5 68 63 84 25 24 4 67 13 23 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 -0.57 10 0.3 11 0.3 12 0.1 14 0.64 15 -0.15 16 0.31 17 0.17 18 -0.15 19 -0.15 2 -0.84 20 -0.15 21 0.14 22 -0.15 23 0.23 24 0.14 25 0.05 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.66 30 -0.15 39 0.15 4 0.83 40 0.15 41 0.15 42 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 6 -0.71 7 -0.71 8 0.37 9 0.37 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 2 cation 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 4 6 7 23 24 rings 6 13 16 18 19 20 22 rings 6 2 3 8 9 10 11 rings 6 25 26 27 28 29 30 rings 6 5 12 13 15 16 17 rings 30 0 0 0 0 0 0 0 1 1