69783230 -OEChem-04262406153D 55 58 0 1 0 0 0 0 0999 V2000 -6.0092 -3.2712 -0.0985 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.3061 -0.0379 -0.7176 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3467 -2.0154 1.3394 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3342 0.0493 -0.2354 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2909 0.1431 0.0655 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0557 -0.5680 -0.4542 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8877 -0.5757 0.4894 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4545 1.3399 -0.9067 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2276 2.5410 -1.8814 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2750 1.1899 -0.2806 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7188 0.7577 0.0883 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9574 2.5408 0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0244 0.8184 1.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2092 2.5332 1.8977 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6518 2.1625 2.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7657 -1.2251 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9605 -1.5266 -0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0817 0.3117 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3730 -0.8352 -0.8409 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6318 -2.1963 -1.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2108 -0.4180 0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 1.4691 -1.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7234 0.6213 -0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1193 -1.2871 0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1087 0.7765 -0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4983 -1.1393 0.7317 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9938 -0.1065 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7009 -3.1871 0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7569 1.1350 -1.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2355 1.3265 -1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3954 1.4800 -0.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6020 3.3066 -0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9357 2.8816 0.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4968 0.0248 2.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0920 0.6319 1.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9932 3.5260 2.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5272 1.8294 2.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7997 2.1284 3.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3226 2.9388 1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0244 -1.3533 1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0015 -1.9788 0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3054 -2.5410 -0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6579 -1.4910 -1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7982 -2.5851 -2.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5049 -2.1382 -2.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7493 -2.1014 1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4593 1.5841 -1.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0662 3.0384 -1.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4942 3.1004 -2.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3860 -3.7797 1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2072 -2.9206 -0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8120 -3.7892 0.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8513 1.1087 -1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4751 2.1024 -0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4104 1.0175 -2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 19 2 0 0 0 0 3 26 1 0 0 0 0 3 28 1 0 0 0 0 4 27 1 0 0 0 0 4 29 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 5 18 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 7 18 2 0 0 0 0 7 21 1 0 0 0 0 8 18 1 0 0 0 0 8 22 2 0 0 0 0 9 22 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 10 11 1 0 0 0 0 10 12 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 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 19 20 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 22 23 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 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 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 M END > 69783230 > 0.8 > 3 34 40 4 60 25 49 28 19 1 15 61 29 46 36 38 54 16 53 65 22 21 81 12 87 30 42 10 5 62 14 17 33 56 86 51 78 64 76 79 75 35 63 41 71 69 24 68 6 8 70 52 32 37 73 7 80 20 48 26 18 27 13 85 82 31 44 66 47 9 74 2 84 77 39 83 11 50 45 43 55 58 23 72 59 67 57 > 28 1 -0.29 10 0.37 11 0.3 16 0.37 17 0.3 18 0.72 19 0.57 2 -0.57 20 0.35 21 0.31 22 0.41 24 -0.15 25 -0.15 26 0.08 27 0.08 28 0.28 29 0.28 3 -0.36 4 -0.36 46 0.15 47 0.15 48 0.4 49 0.4 5 -0.84 6 -0.66 7 -0.62 8 -0.62 9 -0.9 > 6.6 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 9 donor 4 5 7 8 18 cation 6 10 11 12 13 14 15 rings 6 21 23 24 25 26 27 rings 6 5 6 10 11 16 17 rings 6 7 8 18 21 22 23 rings > 29 > 2 > 0 > 0 > 0 > 0 > 1 > 3 > 0428CEBE00000003 > 116.7036 > 45.785 > 10319926 262 17274824580570661118 10595046 47 18411138043902767056 10622 236 18336527383338636047 10912923 1 18412266099767213032 11135609 187 18040991864779134154 11315181 36 18341898519045910837 12107183 9 17834397813756247328 12166972 35 18334853969880399877 12236239 1 18409446964358436049 12403259 415 14979953649546371480 12596602 18 18272647939897549600 12788726 201 18273218616523548779 13009979 54 18412265030088189201 13533116 47 18408879642545155890 13782708 43 16630526228270411710 14068700 675 18343012328909920181 14211702 104 18413110550061817735 14294032 229 17916320338046850505 14739800 52 17988634264217404240 14784336 7 18410567405282763803 15183329 4 18040704892624236111 15250474 111 18340201899822332898 15420108 30 17689430482467525809 1577012 14 18410858741499032752 17349148 13 18409449176187407237 17857418 61 18409164411308010918 1813 80 17677913235784360756 18222031 100 18113891629300619042 18681886 176 18339356487012156380 18927931 339 17632855344010032215 200 152 18334855026563374933 20028762 73 18336819798103516970 20775438 99 16615854629300942887 21033648 29 15769488730126466888 21033650 10 17701288899903566312 21065198 48 18412546475111067392 21267235 1 18338521944991793695 2297311 6 17775289378079219277 23402539 116 18202280316991121325 23522609 53 18195555660900356368 23557571 272 17132125623210948513 23559900 14 18262230135695921977 23569943 247 18045217146964824882 24771293 8 18334582382578281556 25147074 1 18338812189975562477 3004659 81 18334849571828282639 314194 84 18114186311307065696 34797466 226 17418097667816269436 3633792 109 18187919608289441181 4015057 19 17386293198397124517 439807 62 18262517130613391551 497634 4 18410008819179814229 5104073 3 18059855068990321913 67856867 119 18338516455638915821 9849439 229 16767907805681247105 > 556.16 16.51 3.14 1.5 6.99 0.95 -0.3 9.75 1.6 -2.04 -0.66 -0.42 -0.73 -4.16 > 1184.864 > 309.8 > 2 5 10 $$$$