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48 49 50 51 52 53 54 55 56 57 -0.1073 -1.684 2.5315 0.1109 -2.3789 2.4803 -4.7969 4.5533 -5.2194 -2.6692 -4.825 -1.3064 1.1915 -0.0965 -1.3755 -2.6625 2.5432 1.2109 -0.005 -2.4977 3.6793 -3.7599 2.3382 -3.5863 2.8314 3.5557 4.8595 -2.8288 -3.7348 4.6096 -4.6226 5.8938 5.7675 -1.1337 1.132 -0.1188 -2.894 2.1747 3.8484 2.7379 -0.9069 -1.8531 2.4437 4.988 -2.24 -3.8575 -2.4281 -4.7539 -3.5931 -3.6735 -1.6756 1.6292 6.7983 6.5826 -4.3035 -5.514 5.3775 1.8556 -0.3064 2.881 -2.3233 -2.8067 -2.6745 1.0263 -2.7177 -2.6007 2.7092 -1.7082 0.7504 0.8767 1.6046 -0.5704 1.4702 1.5622 -0.6071 -1.2645 -1.4355 0.7624 0.5676 -1.3198 -0.9179 1.6808 -0.6402 1.3937 2.4176 3.597 -1.3672 -1.8287 0.6553 -0.7221 0.4771 0.9149 2.5791 1.674 2.4128 2.0546 0.7234 2.3693 -1.1552 2.8037 2.4674 1.5679 2.3207 3.2797 3.2236 3.8432 4.5506 -2.9821 -3.0418 1.1559 -1.2807 -1.055 -2.2811 -3.0235 1.9247 2.2698 -0.1003 1.6129 0.5037 0.3883 -0.8418 -1.0925 -0.0342 -0.5803 -2.127 0.0956 0.0851 0.5295 0.893 0.1972 0.458 0.404 0.99 0.3409 -0.1871 -0.3609 0.1808 -0.2611 1.9623 -0.3182 -0.6177 -2.0043 -0.1174 -0.896 -0.7752 -1.19 -1.332 -0.9565 -1.0178 0.0286 1.2502 2.4413 2.1364 2.4845 2.1278 2.7144 -1.0659 -0.5064 -2.3633 -2.3656 -2.5543 -0.2426 0.9416 -0.6556 1.1493 0.6768 -1.5227 -1.785 -2.7036 -2.603 -1.508 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0371904800000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 127.3615 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 91.448 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18187663405517316667 10670039 82 18113335323492968740 1100329 8 17903349316946242947 12670546 177 18411138013189227814 12788726 201 18260820544872839113 131258 38 14613148032214868855 13224815 77 18409166627490075776 13690498 29 18342174475353461807 13944108 23 16459938880396685461 14347332 77 18341609326229149887 14790565 3 17690567377243180785 14910302 57 18342166800004336165 15064986 266 18262255372717816974 15082195 135 18260830457642138380 15163728 17 15720215207544382799 15324884 4 17688586486886002043 16994733 274 15213561375305745023 17349148 13 17822286924656050737 17909252 39 18131353033496264170 18608769 82 18187657928864587539 200 152 17988931101626798618 20691752 17 17385721349070518672 20775438 99 17409899837251653647 221357 26 18413107290128086983 22182313 1 18130206246873239608 22393880 68 18411134706343893590 23559900 14 18412260675034075168 23569914 152 17694195808943758759 244849 19 17702644653369727489 350125 39 18336832988000161337 4280585 95 17478903688589833886 44062 13 18271243824709343189 46194498 28 18264209282633275172 463206 1 17986390211712207286 469060 322 15430332338688757625 497634 4 18059585689037135449 508706 21 18333454257054582306 5252454 2 17971467408351618389 5283173 99 18409169879186533084 6669772 16 17343491495887634048 70251023 43 17915440908916139855 9709674 26 18410293652646603809 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 616.34 11.86 3.52 1.56 4.89 0.51 0.17 -2.32 -6.62 -2.5 -0.21 -0.2 0.12 0.79 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1366.895 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 323.7 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 3 2 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 42 1 -0.68 10 -0.81 11 -0.8 13 0.14 14 0.28 15 0.48 16 0.33 17 0.42 18 -0.12 19 0.49 2 -0.68 20 -0.06 21 -0.14 22 0.49 23 0.05 24 0.03 26 0.03 27 -0.15 28 0.27 29 0.27 3 -0.68 30 0.08 31 0.62 32 -0.15 33 -0.15 4 -0.57 41 0.4 42 0.4 43 0.4 44 0.15 5 -0.53 51 0.45 52 0.45 53 0.15 54 0.15 55 0.37 56 0.37 57 0.45 6 -0.53 7 -0.57 8 -0.53 9 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 18 1 1 acceptor 1 1 donor 1 10 cation 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 8 donor 1 9 acceptor 6 12 13 14 15 18 19 rings 6 12 15 16 20 22 24 rings 6 13 17 18 21 23 26 rings 6 21 26 27 30 32 33 rings 33 6 5 1 0 0 0 0 1 168