57774152 -OEChem-04272401093D 57 60 0 1 0 0 0 0 0999 V2000 -0.1073 1.8556 1.9247 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6840 -0.3064 2.2698 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5315 2.8810 -0.1003 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1109 -2.3233 1.6129 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3789 -2.8067 0.5037 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4803 -2.6745 0.3883 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7969 1.0263 -0.8418 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5533 -2.7177 -1.0925 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2194 -2.6007 -0.0342 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6692 2.7092 -0.5803 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8250 -1.7082 -2.1270 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3064 0.7504 0.0956 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1915 0.8767 0.0851 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0965 1.6046 0.5295 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3755 -0.5704 0.8930 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6625 1.4702 0.1972 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5432 1.5622 0.4580 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2109 -0.6071 0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0050 -1.2645 0.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4977 -1.4355 0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6793 0.7624 -0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7599 0.5676 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3382 -1.3198 0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5863 -0.9179 -0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8314 1.6808 1.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5557 -0.6402 -0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8595 1.3937 -0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8288 2.4176 -2.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7348 3.5970 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6096 -1.3672 -0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6226 -1.8287 -0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8938 0.6553 -1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7675 -0.7221 -1.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1337 0.4771 -0.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1320 0.9149 -1.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1188 2.5791 0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8940 1.6740 1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1747 2.4128 2.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8484 2.0546 2.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7379 0.7234 2.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9069 2.3693 2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8531 -1.1552 2.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4437 2.8037 -1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9880 2.4674 -0.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2400 1.5679 -2.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8575 2.3207 -2.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4281 3.2797 -2.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7539 3.2236 -0.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5931 3.8432 0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6735 4.5506 -0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6756 -2.9821 1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6292 -3.0418 0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7983 1.1559 -1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5826 -1.2807 -1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3035 -1.0550 -2.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5140 -2.2811 -2.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3775 -3.0235 -1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 41 1 0 0 0 0 2 15 1 0 0 0 0 2 42 1 0 0 0 0 3 17 1 0 0 0 0 3 43 1 0 0 0 0 4 19 2 0 0 0 0 5 20 1 0 0 0 0 5 51 1 0 0 0 0 6 23 1 0 0 0 0 6 52 1 0 0 0 0 7 22 2 0 0 0 0 8 30 1 0 0 0 0 8 57 1 0 0 0 0 9 31 2 0 0 0 0 10 16 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 31 1 0 0 0 0 11 55 1 0 0 0 0 11 56 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0 16 37 1 0 0 0 0 17 21 1 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 20 24 2 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 24 31 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 26 30 1 0 0 0 0 27 32 2 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 33 2 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 M END > 57774152 > 0.8 > 1 3 2 4 > 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 > 2.6 > 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 > 5 > 1 > 0 > 0 > 0 > 1 > 168 > 0371904800000001 > 127.3615 > 91.448 > 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 > 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 > 1366.895 > 323.7 > 2 5 10 $$$$