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-2.9758 1.1736 -0.9744 -2.1386 -0.9129 -1.0988 0.3287 0.4655 0.7266 0.7539 1.1605 0.5911 0.0103 1.5718 1.5347 -0.7462 1.666 -0.6149 0.609 -0.321 -0.1396 0.1557 0.5091 1.5443 0.7741 -0.7575 0.7932 -1.74 -0.1893 -1.456 -3.1969 -0.3806 -2.3163 -3.0368 -0.9877 -0.2667 -1.688 -1.6213 2.518 1.8144 2.3752 -1.6921 2.6125 -1.4608 0.8305 -1.2597 -0.5332 0.0362 0.9335 0.5034 1.7273 -0.93 1.7767 -0.6201 0.0322 1.1681 -2.2173 -4.232 -2.5561 -3.101 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042C516200000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 113.7316 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 61.045 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18409456882398343489 10369192 42 18261119560802350557 105312 117 18334580152613632431 10577160 183 18041265635386213450 11285246 1 17769628100546200999 11578080 2 18113897139464903822 11828422 8 16664557058491334911 13690498 29 18048885383303961818 13782708 43 14836402549632786788 13911987 19 18410854348286085441 14068700 675 17625519217002735755 14294032 229 18410579518087583275 14713325 29 18115591590341939955 14856354 85 16081665481519662080 14931854 50 18201137920146673701 15064981 113 18265597828190143084 15230672 131 18409175394721678350 15297060 5 18270974465609223137 15439362 3 18192998114863953741 15775530 1 17338984670360068465 18603816 31 16343433902367021951 19958102 18 18341627975657559828 20771845 165 18116158770426619948 21033648 144 18040715823342150613 21033648 29 14129332924195049525 21033650 10 17917714565444523689 22393880 68 17631711834611227281 22899556 105 18057866104718781351 23559900 14 18197772194193976555 23569943 247 13539694504222897588 23576562 1 17970070152295042028 4015057 19 16845293907881356776 4058900 60 18335141929814297682 4409770 3 18339646771072702139 44802255 64 17748830734611013626 46194498 28 17901650589578855877 504843 32 18113335336468015707 5104073 3 9222417086091395452 563151 97 18196944279023548344 57527295 17 16629974200729813472 59755656 520 18410862087442164622 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 685.96 15.85 4.77 2.15 28.39 6.49 1.2 -15.08 12.04 -2.78 0.05 -2 -0.96 -0.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1508.686 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 372.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 35 37 40 29 27 14 17 43 25 12 22 38 24 44 39 13 15 36 20 2 10 32 16 26 33 11 23 30 9 28 21 41 42 18 4 19 6 5 7 8 31 45 34 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 50 1 -0.36 10 0.38 11 0.08 13 -0.05 14 -0.15 15 -0.24 16 0.05 17 -0.14 18 0.4 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.14 25 0.08 26 -0.15 27 -0.14 28 0.81 3 -0.65 30 -0.15 31 -0.15 32 0.08 33 -0.15 34 -0.15 35 0.28 36 0.1 37 0.1 38 0.1 39 0.1 4 -0.57 40 0.1 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 52 0.15 56 0.15 57 0.15 58 0.45 59 0.15 6 0.05 60 0.5 61 0.15 7 -0.19 8 -0.2 9 -0.2 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 acceptor 1 2 donor 1 29 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 3 3 4 28 anion 5 6 12 13 14 15 rings 6 11 16 19 20 21 22 rings 6 12 14 17 23 25 26 rings 6 27 30 31 32 33 34 rings 35 0 0 0 0 0 0 0 1 26