21927377 -OEChem-04262413573D 76 82 0 1 0 0 0 0 0999 V2000 1.0356 2.2091 2.3847 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0456 -2.6924 0.6055 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4855 -1.0011 0.9992 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6055 2.5196 -0.3349 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4901 0.5762 1.7678 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9658 1.3613 0.8188 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3529 -5.2279 -0.4041 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1816 0.4669 0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2713 0.9284 -0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2361 0.8236 1.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2251 2.3604 -0.7994 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7051 2.2472 1.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2407 1.1584 1.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8810 -0.4567 0.8345 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7861 -1.5094 0.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6151 -1.9625 1.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0978 3.8633 -0.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2286 -1.0520 1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1379 -2.2949 -0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3778 -0.1895 0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6021 3.9245 -0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2537 -3.3000 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0738 -0.2521 -0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6461 -3.0201 -0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9492 0.8118 1.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1052 -4.6656 -0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2824 4.2238 0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3158 3.6811 -1.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0649 0.7311 -0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3132 -4.2466 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9554 -1.0534 -1.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4054 -1.8373 -0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6761 4.2801 0.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7095 3.7375 -1.7967 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9471 0.9540 -1.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7072 -4.3500 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3896 4.0368 -0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8310 -0.8417 -2.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8005 -1.9253 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8107 0.1471 -2.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4393 -3.1634 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2940 0.8807 -0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3092 0.2652 -1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9884 0.1668 0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2853 0.6666 2.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1695 2.5665 -1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4449 3.0735 -0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1482 2.9870 1.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7446 2.2976 1.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9390 -0.0226 -0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2325 -2.8915 1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4018 -1.6459 1.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2150 1.0464 2.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6786 4.6179 0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7688 4.1721 -1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3701 -2.0381 0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2760 -1.2237 2.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5100 -1.3920 -0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3199 -2.6668 -1.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7263 1.1833 2.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2249 -5.2884 -0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7419 4.4331 1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7986 3.4441 -2.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5584 2.1197 1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5424 -6.2198 -0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.8274 -1.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9256 -0.8634 -0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2058 4.5169 1.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2651 3.5476 -2.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7102 1.7236 -1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2054 -5.3134 -0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4748 4.0813 -0.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7440 -1.4564 -3.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3910 -1.0162 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4800 0.2944 -3.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5240 -3.2085 -0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 15 2 0 0 0 0 3 8 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 17 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 53 1 0 0 0 0 6 25 1 0 0 0 0 6 29 1 0 0 0 0 6 64 1 0 0 0 0 7 26 1 0 0 0 0 7 30 1 0 0 0 0 7 65 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 12 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 50 1 0 0 0 0 16 19 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 21 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 20 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 22 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 23 1 0 0 0 0 20 25 2 0 0 0 0 21 27 2 0 0 0 0 21 28 1 0 0 0 0 22 24 1 0 0 0 0 22 26 2 0 0 0 0 23 29 1 0 0 0 0 23 31 2 0 0 0 0 24 30 1 0 0 0 0 24 32 2 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 27 33 1 0 0 0 0 27 62 1 0 0 0 0 28 34 2 0 0 0 0 28 63 1 0 0 0 0 29 35 2 0 0 0 0 30 36 2 0 0 0 0 31 38 1 0 0 0 0 31 66 1 0 0 0 0 32 39 1 0 0 0 0 32 67 1 0 0 0 0 33 37 2 0 0 0 0 33 68 1 0 0 0 0 34 37 1 0 0 0 0 34 69 1 0 0 0 0 35 40 1 0 0 0 0 35 70 1 0 0 0 0 36 41 1 0 0 0 0 36 71 1 0 0 0 0 37 72 1 0 0 0 0 38 40 2 0 0 0 0 38 73 1 0 0 0 0 39 41 2 0 0 0 0 39 74 1 0 0 0 0 40 75 1 0 0 0 0 41 76 1 0 0 0 0 M END > 21927377 > 1.6 > 1 145 25 158 92 177 176 62 66 163 141 12 169 21 112 85 72 80 165 127 68 167 183 136 184 77 182 76 81 60 174 133 99 164 59 178 32 8 104 58 29 137 105 180 122 131 42 26 49 89 156 172 30 142 73 34 94 87 146 75 170 27 110 132 125 114 39 152 116 108 185 143 113 7 128 148 71 88 96 187 5 155 14 11 57 78 126 64 93 115 153 36 54 33 154 123 166 161 106 101 144 188 41 23 151 52 22 38 35 70 91 129 186 162 31 160 179 134 107 171 46 86 121 16 51 84 135 3 82 111 150 109 175 118 40 67 95 19 98 130 15 9 124 63 53 79 157 18 55 10 103 159 17 2 47 147 140 138 74 173 6 149 97 65 69 102 56 61 45 48 168 37 181 120 90 24 13 139 119 50 28 100 4 44 43 83 20 117 > 55 1 -0.57 11 0.27 12 0.27 13 0.57 14 0.36 15 0.57 16 0.3 17 0.41 18 0.18 19 0.18 2 -0.57 20 -0.18 21 -0.14 22 -0.18 25 -0.3 26 -0.3 27 -0.15 28 -0.15 29 -0.15 3 -0.66 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.81 40 -0.15 41 -0.15 5 -0.73 53 0.37 6 0.03 60 0.15 61 0.15 62 0.15 63 0.15 64 0.27 65 0.27 66 0.15 67 0.15 68 0.15 69 0.15 7 0.03 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 8 0.36 > 8.6 > 15 1 1 acceptor 1 2 acceptor 1 4 cation 1 5 donor 1 6 cation 1 6 donor 1 7 cation 1 7 donor 5 6 20 23 25 29 rings 5 7 22 24 26 30 rings 6 21 27 28 33 34 37 rings 6 23 29 31 35 38 40 rings 6 24 30 32 36 39 41 rings 6 3 5 8 13 14 15 rings 6 4 8 9 10 11 12 rings > 41 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 014E95D100000001 > 106.8258 > 76.311 > 10940486 97 18334294275670756493 11410812 94 18408328800832328148 11621639 254 17971212528118158716 11991303 11 18335139730848934021 13540713 4 17987784328849090640 13540713 5 18041548153977193746 14068700 675 18189893300338447742 14117953 113 18338786919464055495 14294032 229 18408609145304432792 14556957 393 18042701657353484966 15198563 99 18410292548977354349 15276724 80 18412829118308566810 15400415 2 17906158561114486457 15444296 7 17968108477923069493 18365409 1 18409448068666419037 21772528 278 18197774410908797661 21792964 463 17821452361203212174 23516275 137 16701740424450326917 23576562 1 18334866047418639932 255183 451 17837770393660337767 3103668 31 18411134775316909135 4058900 60 17767968632251838153 4461854 278 18338527344541132193 5265222 85 18266458707588813621 563151 40 18262520290701214003 6703917 75 18268997484454024009 6898599 12 18409169892018804420 > 807.12 20.46 7.57 1.91 30.35 1.61 0.38 -3.99 10.47 -23.35 1.86 3.33 -1.01 1.17 > 1787.019 > 430 > 2 5 10 $$$$