5745 -OEChem-04262408373D 59 62 0 1 0 0 0 0 0999 V2000 -2.4837 1.0232 -1.8302 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6867 -2.1654 0.8866 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5094 1.7567 0.6160 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4630 -0.7239 -0.1172 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9143 -1.3402 -1.1890 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1675 -3.0134 -0.2076 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0707 1.6415 -0.2990 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1863 0.7053 0.2257 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3108 1.3174 0.2875 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6949 -0.1478 -0.0787 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4147 1.3659 -0.4489 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1179 -0.5639 0.4500 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6421 3.0395 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8494 -0.7192 -0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1574 2.8809 -0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3769 2.2866 -0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5344 -1.1043 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3332 0.7285 1.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1386 0.5163 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7503 1.9505 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5140 -1.9195 -0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7402 0.9425 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1548 -0.7013 1.9891 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9939 -2.2486 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3420 0.2557 -0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8262 -1.1323 -0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0697 -0.5318 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8878 -2.0245 -0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3805 -2.0747 -0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0121 1.5141 -1.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2687 1.4292 1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7426 -0.1974 -1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2112 3.7722 -0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4474 3.3930 0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8350 -0.8237 -1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5610 -1.4499 0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6846 3.3340 0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4538 3.4279 -1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1254 3.3160 0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4091 2.2545 -1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4214 0.4050 2.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5785 1.7242 2.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1242 0.0514 2.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7547 2.1220 1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4829 2.6491 -0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2585 -1.8955 -1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9461 -2.7495 0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1789 -0.8433 2.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7599 0.1854 2.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5745 -1.5600 2.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1633 1.5788 -2.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2054 -3.1630 -0.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2908 -2.4149 0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0299 1.0478 -0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7128 -1.0306 0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5902 -0.9623 -0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6946 -1.5426 -1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8406 -1.6337 0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7035 -3.1166 -0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 51 1 0 0 0 0 2 17 2 0 0 0 0 3 22 2 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 26 2 0 0 0 0 6 28 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 30 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 22 1 0 0 0 0 12 19 1 0 0 0 0 12 21 1 0 0 0 0 12 23 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 17 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 20 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 25 2 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 24 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 27 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 M END > 5745 > 0.8 > 1 9 12 8 10 5 17 4 2 15 14 13 3 11 7 6 16 > 22 1 -0.68 10 0.06 11 0.34 12 0.14 14 0.06 17 0.45 19 -0.28 2 -0.57 20 0.14 22 0.45 24 0.06 25 -0.14 26 0.49 27 0.34 28 0.66 29 0.06 3 -0.57 4 -0.43 5 -0.57 51 0.4 54 0.15 6 -0.57 > 5.6 > 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 5 7 8 11 13 15 rings 6 12 19 21 24 25 26 rings 6 7 8 9 10 14 17 rings 6 9 10 12 16 19 20 rings > 29 > 6 > 0 > 0 > 0 > 0 > 1 > 30 > 0000167100000001 > 82.9605 > 50.845 > 10076449 9 17917438631597616502 10366900 7 17530969072677638352 11578080 2 12685667713993916887 117089 54 18127136277523998694 11963148 33 18339637850505470878 12166972 35 18343868835430166288 12236239 1 17989489597673091536 12403259 226 18410288082375448248 12422481 6 17346601897896405239 12592606 108 18341328999043097879 13224815 77 18334852767094287056 13533116 47 18201720712458800200 13690498 29 18187362117487308069 13782708 43 17846495920042376590 13862211 1 18335419050126790554 14347332 77 18336542724987379030 14787075 74 18187083970413841233 14955137 171 17989487437436312993 15082195 135 17824554190884905092 15196674 1 18410573972282750321 15361156 5 18041857133370618269 15927050 60 17476921728216214925 16087824 20 18264768767619493205 17492 89 18338793408094002902 18335252 98 18342176721631711544 18608769 82 18412260662349197986 18681886 176 18412260653706379736 19591789 44 18410290315583706307 20028762 73 18342455954161688671 21033650 10 16588293957474346933 21130935 74 18198902506008307778 21267235 1 18411423929578951071 21682296 61 18342465837134079127 221357 26 18410012143711185286 22149856 69 18342186600272835873 22393880 68 18187918439594080197 23522609 53 18122097297179900340 23559900 14 18410849928500987136 23569943 247 17696205712342955198 3004659 81 18187359961102495039 335352 9 18338235960637428789 350125 39 18411422765442470720 46194498 28 17314501729285978061 465052 167 18202004347708706180 484989 97 18188781672281466738 5104073 3 18201149983971284376 59755656 215 18261111884994399922 7226269 152 11241968174815947471 7970288 3 18339358561397568438 9996256 80 18412265025608774278 > 561.59 14.86 3.19 1.08 7.6 0.37 -0.28 -12.25 3.29 1.95 0.27 -0.43 -0.01 0.04 > 1206.834 > 306.8 > 2 5 10 $$$$