39186 -OEChem-04192418323D 55 57 0 1 0 0 0 0 0999 V2000 0.0843 0.8725 -2.0766 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2423 1.3982 1.7564 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0620 -0.9584 1.6291 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9447 -1.3799 -0.9650 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4519 1.3760 3.3269 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7616 -0.1508 0.4361 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9701 -3.1589 0.1749 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9826 1.3472 -0.6617 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2912 1.2407 0.7067 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4551 -0.0697 0.9451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6071 -1.2569 0.8853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 0.8365 -0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3160 0.6143 -0.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6821 1.4295 -1.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1078 -2.0810 -0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7002 1.2148 -0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3287 2.3981 -2.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3564 -0.7697 -0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4887 1.3314 -0.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3276 2.1847 -0.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6393 2.7820 -2.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5770 -1.4408 -0.6673 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7094 0.6602 -1.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2482 -4.0338 1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4864 -3.9333 -0.9556 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7534 -0.7258 -0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7319 1.4515 3.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8409 1.6185 4.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9185 -2.7973 -0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1952 2.4146 -0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4140 2.0766 0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4246 -0.8725 1.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0097 -1.8777 1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6796 -1.4515 -0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2527 -2.4709 -0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2771 0.8027 0.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8243 2.8531 -3.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4564 -1.3578 -0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4715 2.4113 -1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3524 2.4744 -0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1265 3.5328 -2.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5387 -2.5184 -0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6225 1.2225 -1.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1001 -3.5628 2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8391 -4.9333 1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2810 -4.3615 0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1806 -4.7067 -0.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6849 -4.4179 -1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0536 -3.2892 -1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4214 1.6542 5.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3711 2.5548 3.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5249 0.7685 3.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9510 -3.1516 -0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3468 -3.2830 -1.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5640 -3.0816 0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 14 1 0 0 0 0 2 9 1 0 0 0 0 2 27 1 0 0 0 0 3 10 2 0 0 0 0 4 26 1 0 0 0 0 4 29 1 0 0 0 0 5 27 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 15 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 11 15 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 16 2 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 17 2 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 17 21 1 0 0 0 0 17 37 1 0 0 0 0 18 22 1 0 0 0 0 18 38 1 0 0 0 0 19 23 2 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 26 2 0 0 0 0 22 42 1 0 0 0 0 23 26 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 27 28 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 M END > 39186 > 1 > 1 7 2 5 8 4 3 9 6 > 37 1 -0.33 10 0.57 11 0.3 12 0.12 13 -0.14 14 0.1 15 0.27 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.27 25 0.27 26 0.08 27 0.66 28 0.06 29 0.28 3 -0.57 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.57 6 -0.48 7 -0.81 8 0.37 9 0.34 > 7.8 > 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 6 12 14 16 17 20 21 rings 6 13 18 19 22 23 26 rings 7 1 6 8 9 10 12 14 rings > 29 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 0000991200000001 > 111.3171 > 35.533 > 10906281 52 17023194859196407060 11387372 6 16407889164195289830 11421498 54 17775017820287464508 11607047 191 14900581837841143586 11763715 3 17845662443510714616 12107183 9 18048878498930387429 12160290 23 16342308930632122785 12293681 25 17313400997554874986 12553582 1 16630524059581004245 12633046 712 18200859726604189029 12788726 201 17489318481269247497 13009979 54 17986957353922512978 131258 43 17846223207732405838 13149001 5 16371308643902489676 13383661 66 17476680879557327182 133893 2 18192458336559586740 1361 2 18115025328846953174 13726171 33 17060075760109243536 13911987 19 17899719026231585660 14022347 108 16845297193072206837 14068700 675 18270392772793139146 15219462 58 18130241444235569904 15238133 3 17560240203088021961 15475509 35 18057030523215806215 15775530 1 16879096155003994480 15842332 3 18057627390082443560 17492 89 18335134272193921367 17974551 9 15404976238594663390 17980427 26 17760701036802207572 20691752 17 16009022835273634493 20775438 99 17968652838688691371 21344244 246 18335990818313008134 22182313 1 16951433016326425464 23559900 14 18265879303287964781 24180151 214 17913507984464955544 244849 19 17313687973994652304 25222932 49 17272829146938513575 376196 1 17170384380092973076 404807 14 17689717454897120478 4280585 95 17971741191200176714 469060 322 17975130938335670642 474 4 16660921213771858949 59554788 248 16955103302536835396 6086070 43 17346309428657626983 633830 44 16805321068343770429 6669772 16 16009295630300807528 70251023 43 18042405733552823748 9841814 1 17131262579950607297 9981440 41 17607813004077611620 > 567.22 10.34 4.05 2.97 9.92 4.56 4.16 6.98 -6.16 -6.12 -1.1 1.03 -2.21 -2.52 > 1187.38 > 322.1 > 2 5 10 $$$$