20694927 -OEChem-04252405233D 70 76 0 0 0 0 0 0 0999 V2000 4.7212 -1.6453 0.1998 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5315 -1.9120 -0.7455 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0199 0.6747 -0.0549 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1139 0.2496 0.0679 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2391 2.4313 -0.1673 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3415 0.2492 0.1607 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9221 -0.7581 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9990 -0.3171 -1.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8793 -2.3469 0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0566 -0.0445 1.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4640 -0.2116 -1.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3451 -2.2330 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5216 0.0604 1.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4078 -1.7920 -1.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5839 0.4974 -0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4642 -1.5210 1.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4244 -0.6469 0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6950 1.1706 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6436 0.2692 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4963 2.5360 -0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3603 0.8154 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1989 3.0619 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1132 2.1774 -0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8078 1.2547 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2267 0.9975 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0936 1.9626 0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7308 -0.2172 -0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4652 1.7131 0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1023 -0.4666 -0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9696 0.4984 0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0242 -0.9010 -0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5020 -0.8558 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1904 -2.0389 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1363 0.3685 -0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2432 -0.7706 0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5771 -1.9958 0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5229 0.4116 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7260 -0.7252 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3798 0.0715 -2.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1746 -3.3965 0.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4779 0.5378 2.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0373 -0.7745 -2.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1913 0.8365 -1.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9601 -2.6521 1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9219 -2.8428 -0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2494 1.1211 1.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1345 -0.3062 2.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5002 -1.8835 -1.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0104 -2.3825 -1.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3132 1.5548 -0.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6794 0.4454 -0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5576 -1.6083 1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1071 -1.9159 2.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7286 1.3972 -0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7330 -0.7980 0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3396 3.2169 -0.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0411 4.1295 -0.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0744 -0.7364 0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7212 2.9147 0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0835 -0.9846 -0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1291 2.4743 0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4154 -1.4282 -0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8778 0.9969 0.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6868 -3.0006 0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6220 1.3080 -0.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1275 -2.9237 0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0323 1.3711 -0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0823 -1.5450 0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2084 -0.8026 -0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0455 0.2084 0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 31 2 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 3 54 1 0 0 0 0 4 21 1 0 0 0 0 4 24 1 0 0 0 0 4 58 1 0 0 0 0 5 23 1 0 0 0 0 5 24 2 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 6 63 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 39 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 40 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 55 1 0 0 0 0 20 22 2 0 0 0 0 20 56 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 57 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 59 1 0 0 0 0 27 29 2 0 0 0 0 27 60 1 0 0 0 0 28 30 2 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 36 1 0 0 0 0 33 64 1 0 0 0 0 34 37 2 0 0 0 0 34 65 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 36 66 1 0 0 0 0 37 67 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 38 70 1 0 0 0 0 M END > 20694927 > 1 > 1 4 5 6 2 3 > 43 1 -0.57 17 0.57 18 0.12 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.23 24 0.13 25 0.05 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.55 30 0.12 31 0.54 32 0.09 33 -0.15 34 -0.15 35 -0.14 36 -0.15 37 -0.15 38 0.14 4 0.03 5 -0.57 54 0.37 55 0.15 56 0.15 57 0.15 58 0.27 59 0.15 6 -0.55 60 0.15 61 0.15 62 0.15 63 0.37 64 0.15 65 0.15 66 0.15 67 0.15 7 0.06 > 8.2 > 14 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 6 donor 3 4 5 24 cation 5 4 5 21 23 24 rings 6 18 19 20 21 22 23 rings 6 25 26 27 28 29 30 rings 6 32 33 34 35 36 37 rings 6 7 8 10 11 13 15 rings 6 7 8 9 11 12 14 rings 6 7 9 10 12 13 16 rings 6 8 9 10 14 15 16 rings > 38 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 013BC78F00000001 > 117.6744 > 83.706 > 10 15 12247681569263939197 10076449 9 17458060461398827413 10168742 298 16877948226173441858 10533779 47 15984830303214502830 10580692 12 18341895204022566856 10930396 42 14692571018877583795 11061554 47 8502374412751318414 11211813 74 8646774400482481896 11408170 108 17846787269127724263 11456790 92 16917353658282627937 11607047 74 18191589855766868412 11828042 53 18198061367356632329 12013929 2 18333447648234141357 12013929 94 18342178852278550648 12089408 11 18335707126199553932 12522641 24 17846494886036745384 12539745 222 18131354073290313721 12559415 43 9151173117035128486 12592606 108 18409730651148546969 12741549 16 16559032693063220489 12758862 56 18335977666727151625 13008946 335 12535346809250576021 13947934 56 18411980244151460553 14202775 3 18261958557237069403 14344974 52 11746943096792584177 15065858 18 18411131420404209997 15247644 1 18410294700651357295 15289351 153 18343862209355814569 15320294 125 17918270969814545333 15424357 1 18342177710356041209 155225 1 9367347033652365131 15773216 30 16226314911771554899 15773879 343 18260830401575876714 15890870 6 18113056030101980819 16067689 302 18342740672302951206 16728433 110 18412260670459708280 16992610 120 14779265320458060985 1754911 235 11602540931538823571 1818759 1 18410292514765340751 18354007 30 17343518704759501153 19841028 212 18410008879156356088 20105231 36 18113904901493778259 20156587 128 14924212790515511441 2026 5 18337106778594888822 21026386 10 17772761460612677182 21026386 74 17677057970627196900 21102433 48 18131910477929801751 21130935 74 18128255580998318826 21267235 1 18411700988949759173 21362267 313 10591503679718178973 21792961 116 18412258438490107789 21895431 317 18260823753251086290 22164985 6 16950277438211605814 232437 2 18408886239831096239 23399689 5 11815892384750426202 23576562 1 14852465375005596239 306946 40 13542471917822695763 3430473 40 18270684147310809958 3711267 37 8430316882910845439 44389302 135 17846500327201211447 4461854 278 17775004613342969926 4516262 110 10087651377432670785 4760202 70 18260840306651052844 54039377 194 18411419514531763141 5719381 82 18411138043892289059 57676310 78 11458690675439484600 57828716 8 17385998440157264946 59584819 99 13614227227346339298 6081469 158 17894347782684689821 6691757 9 15985092012646612277 9663363 56 18334573551945464440 9937071 3 18131073731493599359 9962374 69 18340763835835814197 > 750.36 49.33 2.54 0.92 66.63 0.63 -0.02 -33.79 -2.53 -1.41 0.03 -2.02 -0.16 -0.5 > 1691.225 > 387.8 > 2 5 10 $$$$