5748293 -OEChem-04262416533D 55 59 0 1 0 0 0 0 0999 V2000 0.9752 2.3974 -0.5252 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4655 2.2843 0.8000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3853 -0.6334 -1.0800 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1083 -0.0908 -1.0623 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.7066 0.6149 -0.6602 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4505 1.2533 0.1742 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5865 0.2093 0.2933 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1477 0.2410 -2.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0530 1.7791 1.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8216 1.6759 -0.8411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1140 -0.6326 -1.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1925 -0.6923 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1040 -1.0161 1.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3253 -0.8959 -1.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3503 -0.3226 -0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3140 -1.4551 0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1950 2.7809 1.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2754 2.2208 0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6761 -1.0035 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6922 -1.0675 1.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4861 -1.1972 -0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7584 -2.6539 1.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 2.9872 0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9118 -2.3934 0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0507 -3.1190 1.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6557 -1.2706 -1.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 0.6206 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0980 1.1552 -2.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9079 -0.2803 -2.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7229 2.2347 2.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4356 0.9495 2.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6779 1.3678 -1.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4244 2.5413 -1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8458 -1.6630 -1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5424 -0.6779 -3.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1578 -0.7716 2.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7749 -1.8693 0.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1157 -1.9463 -0.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7536 -0.8871 -2.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4017 0.7603 -0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8477 3.7257 0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6264 2.9989 2.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5546 -0.3839 0.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8494 -1.9090 -0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2233 -2.0232 1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9037 -0.4849 2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0898 -3.2337 2.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8899 3.0781 -0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3988 2.5130 1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7366 4.0082 0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8859 -2.8522 0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3790 -4.0493 1.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2074 -1.2731 -0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5808 -2.2592 -1.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2479 -0.6582 -1.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 23 1 0 0 0 0 2 18 2 0 0 0 0 3 21 1 0 0 0 0 3 26 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 13 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 17 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 18 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 16 2 0 0 0 0 12 21 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 15 40 1 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 22 47 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 25 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 M END > 5748293 > 0.8 > 1 3 2 > 32 1 -0.56 10 0.06 11 0.27 12 -0.14 13 0.14 14 0.37 15 -0.19 16 -0.14 17 0.06 18 0.45 19 -0.2 2 -0.57 20 -0.2 21 0.08 22 -0.15 23 0.28 24 -0.15 25 -0.15 26 0.28 3 -0.36 4 -0.81 40 0.1 43 0.1 44 0.1 45 0.1 46 0.1 47 0.15 5 0.14 51 0.15 52 0.15 6 0.28 7 0.27 > 6 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 6 12 16 21 22 24 25 rings 6 4 5 6 7 8 11 rings 6 5 6 7 12 13 16 rings 6 5 6 9 10 17 18 rings > 26 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 0057B64500000001 > 117.1003 > 42.227 > 10863032 1 17915460484855023782 10906281 52 18271544051302453333 10948715 1 17698446529064466500 1100329 8 18411705352768628473 11315181 36 18114185246756803198 11578080 2 17532354526217106764 121448 382 18265896860808438881 12293681 4 18342461473763830355 12403814 3 17275096245610121838 12633257 1 18269855201405136441 12788726 201 18340783609902103072 13134695 92 17986107641808518337 13140716 1 18192160497425682163 14790565 3 17905328429576942368 15209289 33 18409168788148736923 15420108 30 17622727518868659465 16752209 62 18261381235315026147 16945 1 18260544545747419267 19591789 44 17761218712977418762 20600515 1 18261685804457228668 20691752 17 18186793712909790909 20775438 99 16900146541648131095 20905425 154 18052833720969201876 23402539 116 18341608170940794086 23419403 2 18117821416928411110 23526113 38 18049145959449442295 23557571 272 18272657809896029630 23558518 356 18339367460770174889 23559900 14 18188767387768262124 2748010 2 17901384812022049611 3178227 256 18265351516791751409 4340502 62 18122355579506616945 57527585 103 17024903418667023114 5845 1 11430427744850017149 70251023 43 18057299877261850383 7226269 152 18412262805326908037 81228 2 18127153916563077840 9981440 41 17344058573014443646 > 512.48 7.33 3.43 1.63 6.97 1.01 -0.36 -3.64 -0.68 -2.24 1.63 -0.18 -0.13 -0.24 > 1118.133 > 275 > 2 5 10 $$$$