5101991 -OEChem-05042413463D 57 60 0 0 0 0 0 0 0999 V2000 -5.4013 -0.4946 -0.3905 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.8614 -0.5849 -1.7592 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1094 -1.1608 0.6811 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8623 -2.7206 -1.2849 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1974 1.1567 0.0219 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8495 1.6310 0.1095 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9635 -2.2425 0.9817 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5686 1.4081 1.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6070 2.0124 -1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7619 2.8701 1.7412 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7998 3.4830 -0.6943 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2045 3.8070 0.6731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7203 -1.0309 -0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9568 -0.9594 -1.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1922 -1.5156 0.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9920 0.6566 0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6610 -0.1475 -0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0823 -1.8750 -0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6287 -1.3845 -1.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8640 -1.9406 0.8695 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0713 1.4709 -1.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2799 -1.4675 0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3492 0.3781 -1.6532 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7853 -1.2335 -0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3451 -2.6219 1.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4893 0.4280 1.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6224 -0.6550 2.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3026 -2.3172 -0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4301 2.6753 0.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9521 2.3747 -2.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4961 1.1913 1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0353 0.7794 2.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1036 1.8222 -2.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5387 1.8005 -1.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2703 3.0676 2.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8313 3.0743 1.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8710 3.7206 -0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3346 4.1142 -1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4248 4.8469 0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1128 3.7088 0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3615 -0.5771 -2.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7849 -1.5804 1.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0348 -1.3200 -2.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4880 -2.3437 1.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3170 -0.0045 -2.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5178 -1.8738 -1.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5923 -3.4482 0.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4423 -3.0100 2.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7485 1.0615 2.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2176 -0.8484 3.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4127 2.9507 0.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7553 3.5345 0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5577 2.3134 1.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4963 -1.8358 1.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9964 2.2552 -1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8954 2.1560 -3.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6623 3.4217 -1.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 13 1 0 0 0 0 4 28 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 16 1 0 0 0 0 6 21 1 0 0 0 0 6 29 1 0 0 0 0 7 25 1 0 0 0 0 7 28 1 0 0 0 0 7 54 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 19 1 0 0 0 0 14 41 1 0 0 0 0 15 20 2 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 26 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 28 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 23 2 0 0 0 0 21 30 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 22 27 1 0 0 0 0 23 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 26 27 2 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 M END > 5101991 > 1 > 1 32 61 3 53 17 46 22 18 55 29 30 51 7 27 65 58 31 44 52 59 23 5 14 4 54 45 21 11 50 47 62 66 2 20 56 36 48 15 64 60 49 35 34 25 10 57 40 6 63 8 33 28 37 19 38 41 43 16 13 24 42 9 26 39 12 > 35 1 1.45 13 -0.01 14 -0.15 15 -0.15 16 -0.15 18 0.09 19 -0.15 2 -0.65 20 -0.15 21 -0.33 22 -0.14 23 -0.15 24 -0.15 25 0.44 26 -0.15 27 -0.15 28 0.54 29 0.26 3 -0.65 30 0.18 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 49 0.15 5 -0.85 50 0.15 54 0.37 6 0.05 7 -0.73 8 0.36 9 0.36 > 7.2 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 7 donor 5 6 16 17 21 23 rings 6 13 14 15 18 19 20 rings 6 16 17 22 24 26 27 rings 6 5 8 9 10 11 12 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 004DD9A700000001 > 51.4903 > 45.782 > 100830 2 18338245842645390376 10670039 82 18272654532482353600 11112241 14 16732980887042936787 11720765 8 17987242132631492694 12422481 6 17750233599720767637 12596602 18 17313098653385099995 12975358 362 17909000815947531625 13383665 225 17775012233553279893 13627167 48 17846503638061463912 13782708 43 12103844570467398027 14347329 18 18413671301170390034 14664723 55 18042700549621460660 14790565 3 18411136909350892930 14840074 17 18113622300238636436 14848178 5 8646476414928610331 15001296 14 18267296723805313169 15163728 17 18272654502296737599 15357212 105 17771928047159623529 15575132 122 18201717345351782147 16067690 210 17677333797125228377 16112460 7 18042129924345729604 16708801 149 17838605674483563297 18393751 57 18187086118800134659 20058555 10 18409448059717995709 20691028 202 18126567813148580169 21223535 225 18343301513965149428 21302155 148 18336827502751976245 21458453 9 13551765101142086460 21585480 29 12396876587497841744 21599406 157 15482377725062173236 21774942 28 18201718453991765968 22122407 14 18259990396240068520 23516275 100 17770194352982632617 23559900 14 14476955739976815314 249057 25 18266440054076400739 25122255 55 8430320159901657696 2748736 6 18335133194130508956 2838139 119 18341888606662311866 312425 54 12973871590186602636 3918712 181 18339911675907654025 392239 28 15285639945162085906 4058900 60 18259988163068656074 44062 13 10015862085590406883 44249763 50 17559376141192580330 46194498 28 16557892589256092754 5104073 3 17458060452181658794 513202 73 10519403248726310805 54583773 228 18411974738768005757 550186 72 18411135827763770841 57724786 102 18261107427303669362 6036956 94 18193839233039734685 6608658 132 18270951427947297047 6673363 416 18195536019407510236 7970288 3 9222965785094986360 > 588.68 19.64 4.1 1.91 9.9 2.76 -0.01 16.57 -2.7 -2.59 0.41 1.15 0.35 -2.29 > 1256.88 > 330.6 > 2 5 10 $$$$