44502708 -OEChem-04192411513D 85 87 0 1 0 0 0 0 0999 V2000 -0.1463 -3.3440 5.2972 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5349 -2.4641 8.3870 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3912 1.9416 -0.1199 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2404 0.7983 -4.1849 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4704 -0.2310 -2.0813 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5378 0.9052 -4.1107 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7894 0.5896 -1.8066 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4669 1.9786 3.4577 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.0016 -4.4243 -2.6437 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5054 0.6910 0.7591 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1659 1.4063 1.0847 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4500 -0.1300 -0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3682 2.5238 2.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9021 -0.2465 1.9116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8861 1.5524 -1.7523 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7308 2.4169 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4803 2.2060 -1.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2419 0.3087 -3.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8598 2.9887 -2.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8577 1.6196 3.9711 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0796 1.0502 -2.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5693 2.7557 -3.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4122 2.9093 -2.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5837 1.2879 -4.2544 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2394 -0.7701 -3.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1153 2.9345 4.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0239 -0.4876 -3.7662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7747 0.5866 5.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5895 -2.0807 -2.8692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0741 1.2187 -5.6999 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9462 -1.5283 -3.9066 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3416 -3.1061 -3.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6082 -2.8287 -3.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5310 -0.7491 4.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9412 0.9659 6.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4535 -1.7056 5.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8641 0.0093 7.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6201 -1.3264 7.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3170 -4.7226 -2.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9625 -5.4998 -2.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2801 1.4531 0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5352 0.6382 1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4624 -0.5926 -0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1784 -0.9487 -0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4268 3.2776 2.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2785 3.0763 1.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1342 -1.0050 2.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1078 0.2816 2.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8297 -0.7761 1.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2693 1.6688 -0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7071 3.4822 0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2586 1.8781 0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5271 2.5043 -1.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4655 1.1349 -1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8968 4.0606 -2.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7997 2.7339 -2.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5048 1.1912 3.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4055 2.5074 4.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8801 0.9668 -3.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9290 1.7316 -2.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0475 3.3684 -4.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5981 3.1318 -3.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2303 2.9538 -3.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1769 3.6664 -2.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4980 3.2236 -1.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2616 0.7255 -3.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5449 3.8653 4.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2654 2.5090 5.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1161 3.1870 3.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5937 -2.2637 -2.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0826 0.1885 -6.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0855 1.6263 -5.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4077 1.7781 -6.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9311 -1.3667 -4.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2429 -0.5079 -2.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 -3.5947 -3.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4230 -1.0445 3.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1312 2.0030 6.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9961 0.3225 8.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4243 -5.7851 -1.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5103 -4.1694 -1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0961 -4.4927 -2.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5500 -6.4593 -2.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2527 -5.6311 -3.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8554 -5.3183 -2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 38 1 0 0 0 0 3 11 1 0 0 0 0 3 16 1 0 0 0 0 4 24 1 0 0 0 0 4 27 1 0 0 0 0 5 21 1 0 0 0 0 5 75 1 0 0 0 0 6 18 2 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 8 13 1 0 0 0 0 8 20 1 0 0 0 0 8 26 1 0 0 0 0 9 32 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 41 1 0 0 0 0 11 13 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 21 1 0 0 0 0 15 23 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 19 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 25 1 0 0 0 0 19 22 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 28 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 24 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 24 30 1 0 0 0 0 24 66 1 0 0 0 0 25 27 2 0 0 0 0 25 29 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 31 1 0 0 0 0 28 34 2 0 0 0 0 28 35 1 0 0 0 0 29 32 2 0 0 0 0 29 70 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 31 33 2 0 0 0 0 31 74 1 0 0 0 0 32 33 1 0 0 0 0 33 76 1 0 0 0 0 34 36 1 0 0 0 0 34 77 1 0 0 0 0 35 37 2 0 0 0 0 35 78 1 0 0 0 0 36 38 2 0 0 0 0 37 38 1 0 0 0 0 37 79 1 0 0 0 0 39 80 1 0 0 0 0 39 81 1 0 0 0 0 39 82 1 0 0 0 0 40 83 1 0 0 0 0 40 84 1 0 0 0 0 40 85 1 0 0 0 0 M END > 44502708 > 1 > 6 122 133 129 14 111 78 76 99 81 25 85 33 46 21 58 127 116 16 29 128 11 93 109 88 125 51 96 74 13 132 37 8 104 114 32 57 7 73 80 89 123 102 113 110 67 108 72 43 121 44 126 79 36 15 118 26 22 90 30 115 4 95 124 83 71 97 34 75 23 87 62 9 68 135 42 5 119 24 39 61 112 84 94 52 70 53 130 98 47 54 59 105 27 63 69 48 120 19 55 107 17 3 50 65 35 40 77 60 82 64 106 101 20 45 103 117 12 100 41 86 91 2 66 131 49 92 56 10 28 134 38 1 31 18 > 40 1 -0.18 11 0.28 12 0.3 13 0.27 15 0.3 16 0.28 18 0.54 2 -0.18 20 0.41 21 0.28 24 0.28 25 0.09 26 0.27 27 0.08 28 -0.14 29 -0.15 3 -0.56 31 -0.15 32 0.1 33 -0.15 34 -0.15 35 -0.15 36 0.18 37 -0.15 38 0.18 39 0.37 4 -0.36 40 0.37 5 -0.68 6 -0.57 7 -0.66 70 0.15 74 0.15 75 0.4 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.81 9 -0.84 > 9.2 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 8 cation 1 9 cation 6 25 27 29 31 32 33 rings 6 28 34 35 36 37 38 rings > 40 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 02A70EB400000006 > 142.6333 > 45.676 > 10290309 65 15096387407832389923 10305334 12 15896350501898321279 10677351 27 16037648629435804882 11387372 6 16114499011643566658 11443803 9 14680385289798800109 12202916 173 15538316594806530645 12633046 712 15093849979871265696 13690498 29 14942144622721395594 13782708 43 14434370297433604905 13947947 140 15810497348056923787 14856354 85 16034553654257787640 14950920 106 15816405023968621561 15320294 125 16175290996948354527 15361156 5 14649141215270308176 15799311 1 16026953679763133968 2838139 119 10436670868959130715 484985 159 15456673338117181343 > 788.5 16.32 5.49 3.51 37.97 7.62 2.78 6.64 -9.19 -3.82 -1.02 -6.49 -2.45 -1.2 > 1606.28 > 459.7 > 2 5 10 $$$$