57525050 -OEChem-05072417453D 42 44 0 0 0 0 0 0 0999 V2000 -3.2918 -0.3703 1.4657 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6391 -1.5474 -0.4338 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3639 0.1031 -0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5810 0.5625 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7229 1.3731 -1.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3121 2.0302 0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6417 2.5211 -0.7796 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3906 -0.6198 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6142 -2.3608 0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2686 -1.6964 0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4507 -1.6552 -1.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2622 -1.1199 1.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2312 -0.4607 0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7006 -1.0374 -1.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5120 -0.5020 1.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5280 0.1794 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 1.2448 0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4986 -0.2689 -0.8822 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0578 1.8621 0.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7488 0.3484 -0.9224 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0284 1.4140 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6943 -0.5649 -1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7703 -0.0145 1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4785 0.4839 -0.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6287 1.3186 -2.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7164 1.5391 -0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2292 2.5820 0.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6322 2.1304 1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0949 3.4565 -0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3932 2.6901 -1.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7827 -1.6516 -1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9057 -2.5864 1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5792 -3.3143 -0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0436 -2.0952 -1.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2856 -1.1492 2.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2099 -1.0030 -2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8976 -0.0938 2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0737 1.6481 1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -1.1140 -1.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2738 2.6962 1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5074 -0.0044 -1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0019 1.8946 -0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 12 15 2 0 0 0 0 12 35 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 18 20 2 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 M END > 57525050 > 0.8 > 1 4 3 16 7 17 11 19 14 10 9 2 18 13 6 8 15 5 12 > 25 1 -0.57 10 -0.14 11 -0.15 12 -0.15 14 -0.15 15 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.73 20 -0.15 21 -0.15 3 0.06 31 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 40 0.15 41 0.15 42 0.15 8 0.57 9 0.44 > 6 > 5 1 1 acceptor 1 2 donor 5 3 4 5 6 7 rings 6 10 11 12 13 14 15 rings 6 16 17 18 19 20 21 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 036DC33A00000001 > 54.0759 > 25.373 > 10498660 4 18340765932449864929 105312 117 18343020012226708918 10763959 59 18410860975642188708 11552529 35 15865210180593879154 11595378 159 17022889126101632420 11796584 16 10159708970900360247 12403259 415 18059575853366985442 12596602 18 15285359526447045645 12633257 1 14851615383602487859 12969540 114 17846210081541812718 13103583 49 12324240508451020749 13257819 101 18272368689703244996 13402501 40 18411697681993986669 13544653 18 11097852986470968358 13740256 8 9223228555024996550 14123255 352 18411419513904015455 14251764 38 18264770050448326388 14251764 75 17981609265416106033 14341114 328 16588029008608410221 14347329 18 18341889667049814209 14739800 52 18262500564138138776 14848178 5 9871746901281964897 15183329 4 17988933249595723630 15188451 53 12974182804371796481 15209294 21 17748819730794011974 15475509 8 17531261517744725886 17780758 139 11963386332786098471 17870717 6 12175622867730908801 18222031 100 12679467491201006178 18769570 83 18260824925824272928 19784866 240 10807930488321472075 200 152 15482683389742879730 20028762 73 8070020064888375888 20281389 69 18408040727878606136 20645477 56 18412269458215808627 21033648 29 18271237335240716296 21401589 2 18260553295149650665 21403212 168 8357991017748703663 21637258 2 11167943528631803224 21756936 100 18186800322152485146 21859007 373 18272921723168419520 22289505 5 18059859493719466888 22393880 68 17131822205241067735 23379529 103 11742967301090574765 23559900 14 18059580135935423190 25122255 55 9295294966699595312 270888 7 18336543803541433925 2838139 119 18341041978181790068 2916195 48 18410293635588177347 3009799 131 16702299045108439346 3014063 24 11530776928902589193 312425 54 11386633092714081741 316301 35 8790300241171581613 4028521 119 18272651242621800883 465052 167 11818995171576023378 5104073 3 17968094196671228059 5283173 99 18342174513976310592 59682541 35 18260842497310610193 5969126 39 18125717036183616663 6431902 208 8790884073119008457 7808743 9 18408599267032392243 7970288 3 9583225146360365253 > 421.32 14.94 2.38 1.25 1.79 0.36 0.08 11.65 -1.25 -1.72 -0.08 0.15 -0.03 1.06 > 905.958 > 234 > 2 5 10 $$$$