72946667 -OEChem-04242421433D 76 82 0 1 0 0 0 0 0999 V2000 -7.1854 -4.3113 -0.4121 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6808 -3.4075 -1.4680 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2657 -2.1620 -2.7173 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4744 -2.5066 0.8906 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3952 3.4019 0.5956 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5638 0.7289 -1.8433 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4470 -0.8194 -0.3702 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0653 0.5058 -0.3351 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9652 -0.1186 0.6305 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9309 0.0091 1.9344 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2571 -0.8853 -0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7240 0.7012 0.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8176 -0.3163 -0.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1435 1.3263 0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5578 -0.4997 1.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2295 0.2792 -0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6494 -1.5332 0.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7023 1.8594 0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1224 0.0470 1.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5212 0.6620 1.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7517 -1.4112 -0.4723 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8677 -2.3420 -1.6639 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3984 -1.4249 0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1036 -0.6966 0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0613 -1.1042 0.9111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3219 0.8261 -0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2961 -0.1065 1.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9605 2.0294 -0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2008 -1.1148 0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7098 0.9510 1.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4722 3.2806 -0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0638 1.9379 -1.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5266 -1.0159 1.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8131 -2.1990 -0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0265 0.9614 2.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0874 4.4404 -0.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6790 3.0976 -1.9294 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1905 4.3488 -1.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4251 -2.0178 0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7323 -3.1870 -0.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0398 -3.0958 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 4.7251 0.9201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0261 0.1569 -3.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3738 -1.6092 -1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7154 1.1202 0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6396 0.2337 -1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8313 2.1529 0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8313 -0.9692 2.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9893 0.7448 -1.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2558 -0.1005 -0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0105 -2.3945 0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6741 -1.9208 0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6334 2.6126 1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4270 2.3609 -0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0547 0.7865 2.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4263 -0.7576 2.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4822 1.4000 2.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5530 0.2920 1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8859 -2.0329 0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2630 0.0403 -0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7235 -3.9866 -2.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3021 -1.9738 1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0392 1.7429 2.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8158 -2.3012 -0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4058 1.7606 2.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7681 5.4468 -0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5397 3.0345 -2.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6706 5.2510 -1.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4529 -1.9560 1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4170 -4.0144 -1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3656 5.2710 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7449 5.2690 1.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8899 4.6327 1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2193 0.8073 -3.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9508 -0.0189 -2.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5208 -0.8029 -3.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 1 41 1 0 0 0 0 2 22 1 0 0 0 0 2 61 1 0 0 0 0 3 22 2 0 0 0 0 4 23 2 0 0 0 0 5 31 1 0 0 0 0 5 42 1 0 0 0 0 6 32 1 0 0 0 0 6 43 1 0 0 0 0 7 21 1 0 0 0 0 7 23 1 0 0 0 0 7 60 1 0 0 0 0 8 24 1 0 0 0 0 8 26 2 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 33 2 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 44 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 45 1 0 0 0 0 13 21 1 0 0 0 0 13 46 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 14 47 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 22 1 0 0 0 0 21 59 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 62 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 29 34 1 0 0 0 0 30 35 2 0 0 0 0 30 63 1 0 0 0 0 31 36 1 0 0 0 0 32 37 2 0 0 0 0 33 39 1 0 0 0 0 34 40 2 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 36 38 2 0 0 0 0 36 66 1 0 0 0 0 37 38 1 0 0 0 0 37 67 1 0 0 0 0 38 68 1 0 0 0 0 39 41 2 0 0 0 0 39 69 1 0 0 0 0 40 41 1 0 0 0 0 40 70 1 0 0 0 0 42 71 1 0 0 0 0 42 72 1 0 0 0 0 42 73 1 0 0 0 0 43 74 1 0 0 0 0 43 75 1 0 0 0 0 43 76 1 0 0 0 0 M END > 72946667 > 1.2 > 1 16 6 21 38 32 27 39 10 12 25 15 9 20 31 23 24 8 34 37 29 2 33 19 4 5 22 18 7 35 3 36 17 28 14 13 30 11 26 > 43 1 -0.18 10 -0.62 2 -0.65 21 0.36 22 0.66 23 0.72 24 0.14 25 -0.3 26 0.13 27 -0.02 28 0.05 3 -0.57 30 -0.15 31 0.08 32 0.08 33 0.31 34 -0.15 35 0.16 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 0.18 42 0.28 43 0.28 5 -0.36 6 -0.36 60 0.37 61 0.5 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.73 70 0.15 8 -0.57 9 0.33 > 10.2 > 17 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 3 2 3 22 anion 3 8 9 26 cation 5 8 9 24 25 26 rings 6 10 27 29 30 33 35 rings 6 11 12 13 14 16 18 rings 6 11 12 13 15 17 19 rings 6 11 14 15 16 17 20 rings 6 12 14 15 18 19 20 rings 6 28 31 32 36 37 38 rings 6 29 33 34 39 40 41 rings > 43 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 045913EB00000001 > 155.9334 > 98.859 > 10076449 9 18113894975750114367 10258939 38 18411135840321346162 10290309 65 18266463092243845251 10816530 145 18410864261149349857 11007060 377 13398627226217591347 12107698 1 18114179770177784696 12741549 16 16588313821914186637 13560911 43 18187084009733880440 13782708 43 18339365163326746294 14068700 675 18040714813903445701 14068700 686 18340770351581355462 14394314 77 18408045104930484971 15131766 46 17346593097577149864 16114785 44 18055072065526659337 17686467 74 18265613371734653650 18608769 82 18412266125500320848 24771293 8 18341902942888424536 2747138 104 17895777152090335426 469060 322 17386872537687316977 497634 4 18130798828096114835 508180 173 12251897131299504127 57527295 17 17024005187203842099 5969126 39 18260261971712560221 9555976 147 18046605847097531408 9962374 69 17983858063316812967 > 837.52 20.61 5.25 2.1 22.38 4.09 -0.58 -12.97 4.57 -7.92 -1.85 -0.67 0.24 2.26 > 1863.013 > 447.2 > 2 5 10 $$$$