126941 -OEChem-04262410473D 55 57 0 1 0 0 0 0 0999 V2000 6.6948 -0.3640 -2.1205 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0713 2.2752 1.2795 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5447 -0.1271 -2.8066 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2195 -4.4354 1.0209 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7129 -3.2077 2.2085 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2037 3.0043 0.4138 N 0 0 3 0 0 0 0 0 0 0 0 0 3.7291 0.6932 -0.3815 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9019 0.7691 0.1760 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6940 -0.5736 -2.2347 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5686 -2.4846 -1.2627 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1941 -2.5150 1.0521 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9153 -0.5693 2.3629 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4550 -4.4229 -0.2800 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0924 0.2330 -0.4611 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3888 -0.9118 0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8319 2.6776 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5906 -2.2029 0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9858 2.8117 -0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8821 2.0337 0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3275 1.6911 0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2225 2.1543 -0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0844 2.8791 1.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3769 -0.1094 -1.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1346 1.8323 -0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2725 2.5571 1.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4154 1.3764 -0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8464 3.5500 1.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9106 -3.2966 1.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3129 0.7122 -2.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2826 -0.5165 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1834 -1.2067 -1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7965 -1.2314 1.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0538 -3.0753 -0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7388 1.0833 -0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2059 -0.5609 1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4586 -1.1542 0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8007 -2.5956 -0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5185 -1.9915 0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0431 0.1981 -0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9031 3.4144 -0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4689 3.1795 -1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7399 1.9851 -1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5121 3.2833 2.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5778 1.4582 -1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8376 2.7170 2.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9141 3.7304 1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4056 4.5128 1.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7815 2.8552 2.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9263 1.1749 -3.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8808 -0.5696 -3.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 -5.1528 1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2843 -1.1083 3.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2775 0.1910 2.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8250 -4.9084 0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3663 -4.8869 -1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 50 1 0 0 0 0 2 20 2 0 0 0 0 3 23 2 0 0 0 0 4 28 1 0 0 0 0 4 51 1 0 0 0 0 5 28 2 0 0 0 0 6 16 1 0 0 0 0 6 18 1 0 0 0 0 6 27 1 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 7 39 1 0 0 0 0 8 26 1 0 0 0 0 8 30 2 0 0 0 0 9 29 1 0 0 0 0 9 31 2 0 0 0 0 10 31 1 0 0 0 0 10 33 2 0 0 0 0 11 32 2 0 0 0 0 11 33 1 0 0 0 0 12 32 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 13 33 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 28 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 26 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 21 24 1 0 0 0 0 21 42 1 0 0 0 0 22 25 2 0 0 0 0 22 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 29 2 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 M END > 126941 > 1 > 1 69 111 114 156 140 74 139 4 60 78 95 103 134 85 23 11 99 112 133 9 123 122 129 137 22 36 120 43 24 144 71 81 113 68 97 29 158 17 121 62 157 142 107 44 130 87 56 141 28 98 102 63 86 5 162 83 41 155 126 154 73 149 117 30 55 61 148 40 42 163 39 150 100 127 10 7 138 110 2 34 128 67 19 32 52 14 48 33 72 91 37 104 125 70 90 35 106 88 8 105 59 108 79 143 92 27 82 101 13 25 53 76 20 57 151 119 118 15 50 47 131 146 96 64 49 51 147 77 31 58 132 3 16 136 80 160 89 135 161 12 38 65 145 94 116 153 18 75 46 66 93 84 21 26 6 45 159 124 152 54 115 109 > 44 1 -0.65 10 -0.62 11 -0.62 12 -0.9 13 -0.9 14 0.36 16 0.1 17 0.06 18 0.51 19 0.09 2 -0.57 20 0.54 21 -0.15 22 -0.15 23 0.66 24 -0.15 25 -0.15 26 0.17 27 0.37 28 0.66 29 0.16 3 -0.57 30 0.31 31 0.62 32 0.41 33 0.72 39 0.37 4 -0.65 42 0.15 43 0.15 44 0.15 45 0.15 49 0.15 5 -0.57 50 0.5 51 0.5 52 0.4 53 0.4 54 0.4 55 0.4 6 -0.84 7 -0.73 8 -0.62 9 -0.62 > 10 > 16 1 1 acceptor 1 12 donor 1 13 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 1 8 acceptor 3 1 3 23 anion 3 4 5 28 anion 4 10 11 13 33 cation 6 10 11 30 31 32 33 rings 6 16 19 21 22 24 25 rings 6 8 9 26 29 30 31 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 24 > 0001EFDD00000001 > 110.3459 > 81.358 > 10074138 170 17129022659874941968 10169797 241 18201998855083948306 10622 236 18189330187287422298 10928967 22 18271240637675109975 117089 54 18194411219324239399 11796584 16 18271530771786378700 12422481 6 16845307037369585493 12633257 1 14978844375753649257 13103583 49 17702683166974245793 14480069 147 18186807937108239819 14950920 106 16845015744382336225 15250474 111 18264488378403474498 15320291 9 18048589326808630931 15669420 48 16517107308961584244 15728490 83 18337673023151996187 17909252 39 18411412934399506978 18393751 57 10519705644425683565 20775530 9 18342457079648192605 21599406 157 17530966865243796390 25222932 49 18342165679814151748 2748736 6 9079122124424464982 2838139 119 11242244207879267612 3383291 50 17488449803308148581 3737641 26 18200030780119188465 437795 163 18408600332928574154 439807 62 18260267425856977691 463206 1 18050845520894988608 474113 269 17630325466977261007 484985 159 18412829071591414817 50009960 94 18119778410593626690 5104073 3 17917424298780723128 6201320 221 16690464194269885679 6201460 15 18116703024383108290 6431902 208 18410284813841493338 7970288 3 18266174131518692355 > 609.93 16.75 5.53 2.21 10.56 3.64 0.55 17.57 1.4 -1.98 -2.8 1.02 0.21 -1.81 > 1309.094 > 331.9 > 2 5 10 $$$$