176407 -OEChem-04242405203D 40 43 0 0 0 0 0 0 0999 V2000 -6.2121 0.8536 -0.0259 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7300 2.5978 -0.0329 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3767 -1.9028 0.0366 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5701 -1.2875 -0.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3961 -0.4059 0.0396 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8241 -2.7576 -0.0142 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8619 -0.9290 -0.0235 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4702 0.8868 0.0335 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0423 -3.5968 -0.0644 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7628 -1.4135 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 -0.8524 0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8238 -0.3401 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 -1.6519 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7355 -0.2074 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2599 0.1715 -1.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3432 0.1138 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1144 -2.5918 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7480 0.4006 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9247 1.2882 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2412 1.1629 -1.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3243 1.1053 1.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7734 1.6298 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8802 2.6631 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2259 3.1009 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9974 1.9626 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9356 -2.0892 0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8764 -2.0442 -0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -0.2634 0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1870 -0.1710 -0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7008 -2.8655 0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8499 -0.1844 -2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9985 -0.2874 2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 1.5638 -2.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7346 1.4654 2.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9958 3.2846 0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0395 -3.4084 -0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7571 -4.5701 -0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5883 4.1185 0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0621 1.7814 -0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9195 2.8434 -0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 25 1 0 0 0 0 2 22 1 0 0 0 0 2 40 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 3 30 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 4 17 1 0 0 0 0 5 13 2 0 0 0 0 5 14 1 0 0 0 0 6 13 1 0 0 0 0 6 17 2 0 0 0 0 7 18 2 0 0 0 0 8 14 2 0 0 0 0 8 18 1 0 0 0 0 9 17 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 15 20 1 0 0 0 0 15 31 1 0 0 0 0 16 21 2 0 0 0 0 16 32 1 0 0 0 0 18 19 1 0 0 0 0 19 23 2 0 0 0 0 20 22 2 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 23 24 1 0 0 0 0 23 35 1 0 0 0 0 24 25 2 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > 176407 > 0.8 > 1 45 14 24 11 44 3 43 37 39 52 15 13 21 29 19 26 46 41 40 36 50 25 34 28 8 38 17 16 22 27 31 47 35 54 12 32 33 48 10 20 51 4 7 49 42 2 30 23 9 18 53 5 6 > 36 1 -0.28 10 0.14 11 0.37 12 -0.14 13 0.71 14 0.31 15 -0.15 16 -0.15 17 0.51 18 0.52 19 0.14 2 -0.53 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 -0.01 3 -0.82 30 0.4 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.4 37 0.4 38 0.15 39 0.15 4 0.56 40 0.45 5 -0.58 6 -0.66 7 -0.71 8 -0.57 9 -0.85 > 5 > 11 1 1 acceptor 1 2 donor 1 3 donor 1 9 donor 4 3 5 6 13 cation 4 4 5 8 14 cation 4 4 6 9 17 cation 5 1 19 23 24 25 rings 5 4 7 8 14 18 rings 6 12 15 16 20 21 22 rings 6 4 5 6 13 14 17 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 22 > 0002B11700000001 > 48.7805 > 56.108 > 10 15 18113624473602630537 10280341 67 18127682937494654352 10319688 45 17906174310221893539 10411042 1 17834394902070107247 10554248 39 18195229049426270615 10883706 163 18187361008679864469 10906281 52 17916877820115733675 12107183 9 18190450568398965490 12390115 104 18271816687795709539 12539765 74 17845377635850424381 12760667 363 10087634910342889589 12895836 83 18410291398216132547 12895837 130 18335143145474671296 14216079 64 8718819890986090857 14565420 104 18041560226328409355 14598715 104 17987506178345904472 14617042 71 18199192781436643001 14790565 3 18124035633268492945 15183329 4 18059857246639597656 15188451 53 9655578496261796442 15519825 34 16226628389071671169 1577012 14 18261107509350574938 15778101 99 18410013251876233062 16126227 98 18412830170897080529 16989713 51 17415833841340289207 1768 4 18342466937146984329 17980427 23 18114181981621810094 19427546 20 18340766052630256967 1979834 28 14345794908084086866 20058555 10 18338515214662678189 20281389 69 18261110725300073185 20526848 3 18409731742191637424 20691028 202 18410292463030970253 21298829 104 18409168805323961620 21424621 283 18334576823919357339 270888 7 18410011009454632310 2748736 6 18337382755997396117 32027 91 8285611184677153473 3472631 163 18411704279226640894 3627633 1 17906452478453438391 3918712 181 18339918212605538920 4073 2 18261395567848084250 44249763 50 17559940173620126378 465052 167 7997678818799084346 5104073 3 17894909633638504730 5219985 13 18411697656013069711 5470011 282 13182723875427867553 5758199 1 18341898438306559361 59682541 35 18334307453252302497 59682541 52 17060343964390610046 5969126 39 18127965515882009247 6327066 14 18411134706507430567 636775 72 18341046415163166528 636775 8 10665218217496656808 6712543 237 14923951124271193625 6898599 12 18271523199278780438 7808743 9 18409443678676981723 7970288 3 9511165340076539933 9980921 7 18040427824384250405 > 467.88 21.76 3.49 0.84 12.59 0.95 0.01 -22.78 0.08 -3.92 0.04 1.49 -0.2 -0.14 > 1033.047 > 250.6 > 2 5 10 $$$$