57402049 -OEChem-04232414543D 56 58 0 0 0 0 0 0 0999 V2000 3.4447 -1.4525 -0.7056 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2415 -1.7599 1.8072 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7691 -1.1283 -2.0776 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3459 -2.2376 0.1095 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8290 4.6374 0.1647 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8738 3.6124 -1.8636 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8865 -2.1653 -0.6543 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7237 -1.4302 0.0433 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8939 -2.9471 -0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6048 -0.4868 0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2640 -3.6061 0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4228 -2.2638 -1.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4644 -2.6775 0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8055 -1.3800 -1.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0468 0.9308 0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0507 -0.7087 0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0345 2.0548 0.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4466 0.0194 -1.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6166 -1.9837 0.6593 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8705 2.4454 -0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9446 1.4408 -0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1189 0.0592 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7144 1.1876 -0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2673 0.1262 1.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4586 2.3829 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0111 1.3214 2.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6070 2.4499 1.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 3.5591 -0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6190 -3.7293 -0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5779 -0.7291 1.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5850 -4.4872 -0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0560 -3.9762 1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2073 -1.6736 -2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1557 -3.0518 -2.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2247 -1.8463 1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2752 -3.2557 1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1423 -1.0218 -2.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5239 -0.5181 -0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1894 1.0323 1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6295 1.0658 -0.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2178 -1.7848 0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7317 -0.4116 1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4540 2.9392 1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6732 1.8066 1.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2754 -0.5366 -1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6308 0.0154 -1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9516 -1.6912 -0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2096 2.6325 -1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3662 3.4007 -0.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7295 1.4225 -0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4246 1.8093 -1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5968 1.1385 -1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5783 -0.7405 2.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1257 1.3727 3.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4179 3.3596 2.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5446 5.4248 -0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 22 1 0 0 0 0 2 19 2 0 0 0 0 5 28 1 0 0 0 0 5 56 1 0 0 0 0 6 28 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 8 47 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 19 1 0 0 0 0 9 29 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 23 52 1 0 0 0 0 24 26 1 0 0 0 0 24 53 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 27 2 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 M END > 57402049 > 1 > 1 47 33 80 95 88 3 89 55 81 40 38 57 11 42 96 58 86 91 31 44 24 35 32 74 67 21 22 61 84 48 68 69 39 17 59 43 94 83 5 26 28 90 25 36 93 56 10 7 63 76 73 14 45 53 41 71 72 66 34 82 16 8 51 46 50 13 85 30 92 70 79 87 49 54 37 12 52 23 29 77 20 2 4 62 65 75 60 6 27 19 78 64 18 15 9 > 26 1 1.45 10 0.3 13 0.36 14 0.36 19 0.57 2 -0.57 22 -0.01 23 -0.15 24 -0.15 25 0.09 26 -0.15 27 -0.15 28 0.63 3 -0.65 4 -0.65 47 0.37 5 -0.65 52 0.15 53 0.15 54 0.15 55 0.15 56 0.5 6 -0.57 7 -0.85 8 -0.73 9 0.06 > 8.6 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 3 5 6 28 anion 6 22 23 24 25 26 27 rings 6 7 9 11 12 13 14 rings 7 10 15 16 17 18 20 21 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 036BE2C100000001 > 51.0365 > 50.823 > 10439779 11 18267574715652606867 10871710 139 17188697974771847471 12422481 6 18269820065380436208 12596602 18 14852474076661825647 12633257 1 17895460501373648480 12978246 48 18337952410806197377 13122387 1 17042896685678503401 13402501 40 18337671906090947933 13583140 156 18187936053809505547 13761468 95 16820526540751005196 14114206 34 16770740434990771352 14251764 38 18410574024423497765 14466204 15 18337390422835902874 14468879 13 18192152822382142227 14848178 96 18410294713893870493 14957384 54 18189612920230276826 15003188 100 18412821378998792439 15210252 30 18115889420506530716 15238133 3 18187650167959091754 15475509 84 17396972466500014683 15848702 68 18411417302444582238 16067690 210 15213584425831071029 17093844 170 18339358553034162664 17921350 177 17822836594470918460 20715895 44 18339348717775014233 20764821 26 17685490945095296941 21475661 188 18408881858395021467 21860390 5 18272094833603080007 21864079 5 17904765823251715114 22749437 52 18342737459455689505 23559900 14 18411984663202822445 325973 47 18411139143304450129 3298306 158 18270675480704649033 338550 245 18412538838469408333 474 4 18410008828096698515 508706 21 18187921713003095533 53794403 172 18336271244637385069 54672768 99 18339084916188124680 550186 83 17677043521734108808 > 540.77 10.68 5.17 1.65 15.36 2.84 -0.04 4.51 0.91 -3.21 0.53 -1.21 0.23 0.77 > 1114.996 > 307.6 > 2 5 10 $$$$