11954193 -OEChem-04252422253D 43 47 0 1 0 0 0 0 0999 V2000 -1.7355 0.2869 -1.6921 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7328 -1.6496 1.5730 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2262 -2.4425 -1.0293 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8144 -0.2498 1.0657 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7733 3.4019 0.3693 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3481 -1.6012 -0.2859 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2822 -1.0194 -1.2366 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0779 -0.8714 -0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0776 -0.3557 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7293 -2.3860 0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2731 -1.1797 0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6931 0.6633 -0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3812 -0.2132 -0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1550 -0.3852 -1.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6415 0.3365 -1.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5472 -0.5010 0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5942 -0.0416 -0.1416 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5105 -0.9731 1.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0372 -0.1312 1.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2440 1.9286 -0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6008 1.1440 1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6252 1.0047 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2077 2.1671 0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2359 2.0971 1.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8317 0.9704 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1739 -1.6534 -2.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -2.6780 1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2910 -3.3286 0.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0265 -0.1317 -2.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9398 -0.1340 -2.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5499 1.4187 -1.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0766 -1.0045 -0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 -1.1883 2.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7124 -3.2033 -1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3552 -0.9219 1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9290 2.7079 -1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3552 1.3392 1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3009 2.5718 0.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1088 1.7068 2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9975 2.8834 1.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5761 1.7354 -0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1006 0.1756 -1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3897 3.9835 -0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 6 1 0 0 0 0 3 34 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 23 1 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 8 11 2 0 0 0 0 8 14 1 0 0 0 0 9 12 2 0 0 0 0 9 19 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 18 1 0 0 0 0 12 20 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 29 1 0 0 0 0 15 17 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 18 2 0 0 0 0 17 22 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 21 2 0 0 0 0 19 35 1 0 0 0 0 20 23 2 0 0 0 0 20 36 1 0 0 0 0 21 23 1 0 0 0 0 21 37 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 11954193 > 0.6 > 1 3 2 4 > 34 1 -0.36 10 0.28 11 0.08 12 0.08 13 -0.14 14 -0.15 15 0.14 16 0.08 17 0.42 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.28 23 0.08 24 0.14 25 -0.3 29 0.15 3 -0.68 33 0.15 34 0.4 35 0.15 36 0.15 37 0.15 4 -0.36 41 0.15 42 0.15 43 0.45 5 -0.53 6 0.42 7 0.42 8 -0.14 9 -0.14 > 2.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 5 1 6 7 9 12 rings 5 4 13 15 16 17 rings 6 2 6 7 8 10 11 rings 6 8 11 13 14 16 18 rings 6 9 12 19 20 21 23 rings > 25 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 00B6681100000001 > 82.048 > 56.319 > 10165383 225 17703801314570562035 10291535 26 17775292659360381056 105312 117 17561083613767101220 11101153 10 17982164831602794660 11315181 36 17895754136120166390 11370993 144 18335420136774654254 11405975 8 18411415077815248046 11578080 2 17916606266086527503 12107183 9 18120645830441012066 12390115 104 18336272262158998833 12403259 118 17022628542040976725 12422481 6 17023455336029760864 12596602 18 15863787314159544168 12633257 1 15358280215843423057 12788726 201 18338782533791191167 12892183 10 17532099306533250865 13140716 1 16879364517461426318 13544653 18 11530778006480067359 13944108 23 17335621912836856473 13965767 371 17536600608153242621 14142880 1 18187081742000969981 14251764 38 18195244640664262064 14341114 328 17386304132935142517 14713325 29 18131354145908825943 14739800 52 18339342137806236536 14848178 5 8502651511002906016 15183329 4 17060343990139398716 15188451 53 8286200518203386568 15209294 21 18259703384754925415 15238133 3 18188221944001761148 15484559 13 14321097479757766352 15510800 12 11530772474573500473 15880784 105 8862940581015098038 17844677 252 18199752604241402276 17857418 61 11527958833350450116 17980427 23 18115030822104908860 18769570 83 18412541007850178744 19862831 5 14261345843095972583 20645477 56 18201725063097049555 20775438 99 9793989370727185565 20775530 9 11389518237322925641 21623969 137 13262388974130123408 21756936 100 18408603656030058766 22393880 68 12319451048173685617 23198884 109 17775006782158054013 23227448 37 18343020021143703633 23379529 103 10734147756124024541 23569914 2 17483909979536915512 25122255 55 10665222627594814568 2838139 119 18131062710744758564 2916195 48 18413389834551868704 3472631 163 18341610386954456581 392239 28 17605862376287048497 463206 1 9222354422255257125 5104073 3 18040988545354899634 5718773 13 11314612951335014977 57724786 102 17702959010541630968 7226269 152 18410575076675154768 76465 3 9006763302754686923 7808743 9 18413105031175983249 7970288 3 8934411031328163537 79837 15 17750239265189449850 > 485.14 12.69 2.47 1.45 14.97 1.02 -0.03 9.43 1.52 -3.41 0.43 -0.07 -0.23 -0.12 > 1101.999 > 252.8 > 2 5 10 $$$$