6049 -OEChem-03282420543D 36 35 0 0 0 0 0 0 0999 V2000 4.3006 -2.5693 -1.0135 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7892 2.2945 2.5269 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2591 -2.6115 0.9969 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8314 2.2980 -2.5113 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6728 -0.5503 -1.8455 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3546 2.4467 0.3020 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6584 -0.5906 1.8441 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3925 2.4427 -0.2867 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8588 -0.2550 0.1985 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8527 -0.2518 -0.2013 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4559 -0.2596 0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4534 -0.2292 -0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2848 -1.6020 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7056 0.2674 1.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2591 -1.6090 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7117 0.2645 -1.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4776 -1.4924 -1.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5818 1.7658 1.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4514 -1.5237 1.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6120 1.7648 -1.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2592 -1.1120 1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2218 0.6363 1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2231 0.6954 -1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2479 -1.0501 -1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5260 -2.1457 -0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5330 -2.2060 0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7680 0.0588 1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4308 -0.1544 2.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4951 -2.1524 0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5024 -2.2069 -0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7701 0.0375 -1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4321 -0.1463 -2.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0633 -2.4899 -1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7226 3.2732 2.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0215 -2.5478 1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7803 3.2776 -2.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 33 1 0 0 0 0 2 18 1 0 0 0 0 2 34 1 0 0 0 0 3 19 1 0 0 0 0 3 35 1 0 0 0 0 4 20 1 0 0 0 0 4 36 1 0 0 0 0 5 17 2 0 0 0 0 6 18 2 0 0 0 0 7 19 2 0 0 0 0 8 20 2 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 17 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 18 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 19 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 20 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 M END > 6049 > 1 > 1 12 5 9 6 14 2 11 13 10 3 8 16 15 4 17 7 > 24 1 -0.65 10 -0.81 11 0.27 12 0.27 13 0.33 14 0.33 15 0.33 16 0.33 17 0.66 18 0.66 19 0.66 2 -0.65 20 0.66 3 -0.65 33 0.5 34 0.5 35 0.5 36 0.5 4 -0.65 5 -0.57 6 -0.57 7 -0.57 8 -0.57 9 -0.81 > 11 > 14 1 1 acceptor 1 10 cation 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 3 1 5 17 anion 3 2 6 18 anion 3 3 7 19 anion 3 4 8 20 anion > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000017A100000001 > 34.4728 > 71.286 > 12549972 3 18340758248146516689 12553582 1 17489034738956428390 12707595 3 18202284654639480534 12788726 201 16877667864125484233 13134695 92 17774149107834296628 13673619 4 18266767764138753639 14178342 30 17459729502284314115 15295992 7 18201157633724905737 15806764 133 18412270514466208916 18186145 218 18196634221265751365 18222031 100 18043259140019928763 19049666 15 18337944597901723339 20600515 1 17169823616910381235 20645477 70 17917415515376760982 21041028 32 17631749174818983224 22182313 1 18411127056764760628 22943178 12 18410566292865147426 23557571 272 18187921845740392707 23559900 14 18260827094307711679 2748010 2 18338785775778674124 2818148 4 18122658073626161993 312423 11 16128370523348497287 458136 41 17984990546832305818 59554788 62 18053652861717175199 6049 1 18410575088958046209 621550 34 18197493150046857507 621550 5 18194148315363278855 81228 2 17894631457385931137 88987 49 17676754384376739381 9709674 26 18339343228411190637 > 354.67 8.28 3.03 2.03 0.08 0.8 0.01 -2.99 -0.09 -0.07 0.02 0.02 0.93 4.31 > 696.528 > 211.7 > 2 5 10 $$$$