60183827 -OEChem-05112402573D 78 82 0 1 0 0 0 0 0999 V2000 -4.8833 -1.4682 0.4275 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3879 0.8171 1.2421 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4206 -1.2781 -1.8167 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4887 2.4427 -1.5996 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2670 0.7283 -1.6787 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2268 2.9302 1.3589 N 0 0 2 0 0 0 0 0 0 0 0 0 0.2763 -1.9194 -1.7281 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3585 2.1601 0.1815 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0855 2.1595 1.0666 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1177 1.5259 -1.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0772 2.9521 0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3881 1.4629 -2.2528 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9331 3.5767 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2687 -1.3784 -0.9442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3996 -0.6642 -1.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9800 -1.7200 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0271 0.2077 2.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8064 -1.3237 1.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2064 -2.5215 0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3523 -0.4140 2.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6278 -2.6165 -0.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6216 1.3399 -1.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6757 0.9560 -3.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4627 3.1973 0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0665 3.9065 2.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2175 -1.8207 -3.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0959 -1.8734 1.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9595 -3.1857 1.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2150 -0.0827 3.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7710 -3.3264 -1.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9230 1.9920 -0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1053 -3.8999 0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9352 -1.5251 2.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4956 -0.6292 3.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5047 -3.9659 -0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1960 0.7967 0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0757 2.0702 -1.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6219 -0.3202 -0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5014 0.9533 -2.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7747 -0.2419 -1.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1092 1.5574 0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3629 2.5896 2.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2404 0.8754 -1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8978 2.2875 -1.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3345 2.4819 -0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7849 3.9824 0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1059 2.5173 -2.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9878 4.0607 1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9496 3.5592 -0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3282 4.2088 -0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7563 -0.5854 2.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1551 0.9257 3.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3497 1.3664 -0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1879 0.4216 -1.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1048 -0.0487 -3.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3933 1.6188 -4.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7625 0.9480 -4.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3535 4.0765 -0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2803 3.4389 1.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9865 4.9324 2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9225 3.8617 3.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1856 3.6943 3.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7860 -1.4910 -3.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9438 -1.0967 -3.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4304 -2.8089 -3.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6611 -3.1477 2.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4597 -2.5824 0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8925 0.6112 4.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0846 -3.3888 -2.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6883 -4.4079 1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9300 -1.9552 2.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3980 -4.5252 -0.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1462 -0.3575 4.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2535 2.3379 -1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0852 0.7207 1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8651 2.9942 -2.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6191 1.0137 -3.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1047 -1.1122 -2.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 9 1 0 0 0 0 2 17 1 0 0 0 0 3 15 2 0 0 0 0 4 22 1 0 0 0 0 4 74 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 14 1 0 0 0 0 7 21 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 41 1 0 0 0 0 9 11 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 20 1 0 0 0 0 18 27 2 0 0 0 0 19 21 1 0 0 0 0 19 28 2 0 0 0 0 20 29 2 0 0 0 0 21 30 2 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 31 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 33 1 0 0 0 0 27 67 1 0 0 0 0 28 32 1 0 0 0 0 28 66 1 0 0 0 0 29 34 1 0 0 0 0 29 68 1 0 0 0 0 30 35 1 0 0 0 0 30 69 1 0 0 0 0 31 36 2 0 0 0 0 31 37 1 0 0 0 0 32 35 2 0 0 0 0 32 70 1 0 0 0 0 33 34 2 0 0 0 0 33 71 1 0 0 0 0 34 73 1 0 0 0 0 35 72 1 0 0 0 0 36 38 1 0 0 0 0 36 75 1 0 0 0 0 37 39 2 0 0 0 0 37 76 1 0 0 0 0 38 40 2 0 0 0 0 39 40 1 0 0 0 0 39 77 1 0 0 0 0 40 78 1 0 0 0 0 M END > 60183827 > 1 > 2 70 1 28 24 16 81 76 13 61 38 78 58 49 12 41 79 7 82 48 75 26 52 53 44 56 83 46 14 80 45 30 50 23 60 18 39 65 69 57 72 64 21 74 4 51 42 20 47 63 29 62 22 27 32 31 6 37 68 35 15 55 33 9 5 59 71 3 36 17 43 19 77 54 40 25 84 73 11 34 67 10 8 66 > 49 1 -0.19 10 0.3 11 0.27 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 18 0.05 2 -0.56 20 -0.14 21 -0.15 22 0.28 24 0.41 25 0.27 26 0.26 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.19 39 -0.15 4 -0.68 40 -0.15 5 -0.66 6 -0.81 66 0.15 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.4 75 0.15 76 0.15 77 0.15 78 0.15 9 0.28 > 7.2 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 6 cation 1 7 cation 5 7 14 16 19 21 rings 6 18 20 27 29 33 34 rings 6 19 21 28 30 32 35 rings 6 31 36 37 38 39 40 rings > 40 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0396551300000002 > 121.3205 > 50.836 > 11285246 1 16840264531200086566 11421498 54 17389674299230825187 11513181 2 17413842389785953751 11578080 2 16629120081990052114 11582403 64 17389705991999736458 11763715 3 17545847861388444374 12156800 1 18269262616778915272 12633046 712 12930467707446333209 13165053 103 15334664798503316180 13383661 66 16342048492125023655 13726171 33 18336282179787813249 14955137 171 17170376426378094650 15975801 100 17968363658824878405 16114785 44 15611240720008348585 17980427 23 17752482053944956648 18603816 31 14682217772071051406 20764821 26 18340484560679015323 23419403 2 16414646011165975960 24941158 1 15912767339655077706 3052486 1 18340760447111833962 35225 105 17693340715456813405 469060 322 16883241202224496434 57527358 35 16805315588176061651 5895379 119 18412819187948565574 > 783.36 8.72 5.13 3.75 3.96 0.64 0.21 -3.6 -2.7 3.02 0.8 -4.37 -0.26 -2.78 > 1693.295 > 433 > 2 5 10 $$$$