69378416 -OEChem-04162416203D 52 54 0 0 0 0 0 0 0999 V2000 2.9891 1.7976 -1.2553 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6213 4.1285 -0.2953 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9095 -3.5955 -1.7973 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5823 0.4673 0.0905 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0258 -2.0438 0.8901 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4686 -1.5242 1.0478 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6804 -2.1532 0.7017 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1511 -1.1141 1.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4825 -0.7037 0.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7435 -1.6323 0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5013 1.4089 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7807 0.7938 -0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9046 -2.5570 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8924 -0.1527 -0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7012 -1.2532 0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2379 -2.9928 0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0216 1.9947 1.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0253 1.7370 -1.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1413 0.0427 -0.9619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 2.9087 1.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0745 2.6510 -1.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5972 3.2368 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2022 -3.5130 -0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1597 -0.8690 -0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8816 -1.9395 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5616 -3.9331 -0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5263 4.1960 0.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8901 4.6138 0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3221 -0.3079 2.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3312 -1.9151 2.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9039 -0.8754 -0.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2555 -2.4864 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4696 -1.2528 1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4372 -3.4144 -0.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0809 -1.7879 -0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0801 -3.7906 1.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7202 -2.1462 0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4038 1.7858 2.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3630 1.2811 -2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3374 0.8931 -1.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 3.3685 1.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4826 2.9006 -2.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1413 -0.7443 -1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6422 -2.6794 0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0650 -3.0777 0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4521 -4.7405 0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1656 -4.2923 -0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6431 3.2226 1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1588 4.9321 1.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6085 4.6863 1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2652 3.8941 -0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8328 5.5836 -0.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 22 1 0 0 0 0 2 27 1 0 0 0 0 3 23 2 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 5 33 1 0 0 0 0 6 9 2 0 0 0 0 6 15 1 0 0 0 0 7 15 1 0 0 0 0 7 25 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 16 23 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 20 1 0 0 0 0 17 38 1 0 0 0 0 18 21 2 0 0 0 0 18 39 1 0 0 0 0 19 24 2 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 69378416 > 1 > 1 20 28 3 13 29 5 22 6 27 23 15 18 25 4 14 2 8 16 26 24 21 17 7 19 12 9 10 11 > 35 1 -0.57 10 0.27 11 0.12 12 0.54 13 0.27 14 0.09 15 0.49 16 0.06 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.45 24 -0.15 25 0.16 26 0.06 27 0.28 3 -0.57 33 0.36 38 0.15 39 0.15 4 -0.24 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.9 6 -0.63 7 -0.62 8 0.06 9 0.45 > 9 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 cation 1 5 donor 1 7 acceptor 6 11 17 18 20 21 22 rings 6 4 6 9 12 14 15 rings 6 7 14 15 19 24 25 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 15 > 0422A17000000001 > 87.7746 > 45.707 > 10675989 125 17758406548718080964 11115154 58 18337109090141498635 11386260 185 18050550040647656799 11578080 2 18271799117385422960 11720765 8 18051973912109852321 11991303 11 18191312567828266341 12788726 201 18334289877439609690 13134695 92 18050854613066473503 13540713 5 18114744833603197322 13590594 115 18337399352542000779 13631057 29 18409168835920891382 13692114 37 18126829531090475693 13835254 42 18340766069577764161 14556957 393 18189920749505994670 14681490 219 18263924508942254735 14866123 147 18338235956120395443 15629462 23 18260557735872275611 15927050 60 18048882896418014914 16988056 13 17904474461629664853 17138139 8 17837449083220146709 18365409 1 18338237042953363261 20642791 13 18334296483515340138 21133410 62 17970613110436008885 21307412 95 17551815629248670414 21344244 181 17624424077820212135 21478907 32 18408886260667798186 221357 26 18115017645040463543 23536364 44 18261661654167742671 244849 19 17631146655532519082 283562 15 18334294275623036842 38695281 34 17758677750153845516 44317340 157 17617934073948643199 4461854 278 18123489198297983009 59521099 67 17983853665332377771 5969126 39 18411979195925706638 59755656 520 18121218680009135852 70251023 43 18410294752781230714 7164475 11 18408046217152758926 9658208 31 18126832812060615544 > 538.69 13.24 6.73 1.26 1.74 3.28 -0.13 -13.56 -2.71 -17.12 -0.26 -0.14 0.03 -2.34 > 1141.33 > 299.5 > 2 5 10 $$$$