67862140 -OEChem-05042415473D 80 84 0 1 0 0 0 0 0999 V2000 1.1517 -4.0302 0.5399 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3501 3.4294 -0.2639 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7531 0.4207 2.7016 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1115 2.3609 1.6020 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6829 0.7380 1.1673 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6072 0.6905 -1.1180 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3149 -2.7073 -1.8288 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9085 0.4885 0.5344 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2263 -1.5810 -1.6830 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8589 -0.7838 -0.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6592 -3.7784 -0.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6903 -4.9460 -1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1505 -0.7333 -2.9529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9929 0.0569 0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5337 0.5446 0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1529 1.1877 -0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4029 1.1014 -0.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3308 1.5388 -1.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2525 -4.5179 -0.7975 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6815 0.0087 1.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7852 1.4257 -1.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1558 1.3702 -0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7295 -0.0688 1.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8768 -0.4792 1.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8193 1.1523 -0.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6616 -1.0653 1.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6123 0.6132 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0630 -0.0208 1.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2023 2.1475 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9234 0.2981 1.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2292 -3.0580 0.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0861 1.6115 1.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9624 2.1873 -0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2798 0.8945 -2.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4957 -1.1216 2.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8821 -2.0054 0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4497 -2.1180 1.7831 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9367 -3.0018 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3663 2.4178 -0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0489 1.1249 -2.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0617 0.6833 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8718 1.8865 -1.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4042 3.9005 -1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9695 1.7377 2.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2587 -1.9497 -1.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5304 -1.4275 0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9891 -0.1428 -0.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3562 -3.0723 -2.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6513 -3.4541 0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6713 -4.1460 -1.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7697 -5.3771 -2.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9745 -5.7276 -0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1501 -0.3103 -3.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3938 -1.3290 -3.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8655 0.0943 -2.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3958 2.0555 -2.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5945 -5.3887 -0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9572 -3.7702 -1.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4356 1.7352 -1.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2681 -0.5369 2.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2213 1.6304 -1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7604 -1.5022 1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7151 -0.4636 2.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5707 -0.1842 2.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3373 2.6187 0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9048 0.2947 -2.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3022 -0.3939 2.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7902 -1.9933 -0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3578 -2.1551 2.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1628 -3.7334 -0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0075 3.0114 0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4436 0.7096 -3.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9064 2.0656 -2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6733 4.9355 -1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3892 3.9226 -0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4627 3.3360 -2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4293 1.4700 3.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5036 0.8854 2.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7267 2.4763 2.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6583 0.7859 1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 31 1 0 0 0 0 2 29 1 0 0 0 0 2 43 1 0 0 0 0 3 20 2 0 0 0 0 4 32 1 0 0 0 0 4 44 1 0 0 0 0 5 41 1 0 0 0 0 5 80 1 0 0 0 0 6 41 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 48 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 45 1 0 0 0 0 10 14 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 12 19 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 14 22 2 0 0 0 0 14 24 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 25 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 26 1 0 0 0 0 21 33 2 0 0 0 0 21 34 1 0 0 0 0 22 29 1 0 0 0 0 22 59 1 0 0 0 0 23 28 2 0 0 0 0 23 60 1 0 0 0 0 24 30 2 0 0 0 0 24 62 1 0 0 0 0 25 27 2 0 0 0 0 25 61 1 0 0 0 0 26 35 2 0 0 0 0 26 36 1 0 0 0 0 27 28 1 0 0 0 0 27 41 1 0 0 0 0 28 63 1 0 0 0 0 29 32 2 0 0 0 0 30 32 1 0 0 0 0 30 64 1 0 0 0 0 31 37 2 0 0 0 0 31 38 1 0 0 0 0 33 39 1 0 0 0 0 33 65 1 0 0 0 0 34 40 2 0 0 0 0 34 66 1 0 0 0 0 35 37 1 0 0 0 0 35 67 1 0 0 0 0 36 38 2 0 0 0 0 36 68 1 0 0 0 0 37 69 1 0 0 0 0 38 70 1 0 0 0 0 39 42 2 0 0 0 0 39 71 1 0 0 0 0 40 42 1 0 0 0 0 40 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 44 77 1 0 0 0 0 44 78 1 0 0 0 0 44 79 1 0 0 0 0 M END > 67862140 > 1.4 > 2 144 128 9 198 54 19 148 74 66 135 188 172 107 106 118 225 119 133 134 138 14 121 122 12 161 211 7 230 39 186 160 15 64 149 163 22 95 124 45 1 183 25 90 73 5 226 92 136 114 51 125 202 91 105 24 102 88 154 18 99 140 145 10 69 3 169 210 220 87 213 89 83 158 112 113 151 132 229 42 41 86 21 212 55 50 63 108 38 20 206 101 157 43 190 171 177 59 116 44 180 197 36 208 189 170 40 23 52 127 93 219 6 137 70 196 77 234 228 168 224 84 227 123 100 68 146 176 162 35 156 182 47 214 4 78 159 111 29 46 153 65 27 117 221 201 94 60 143 13 110 48 57 56 11 30 195 34 130 28 96 165 185 76 181 207 33 72 223 80 204 79 37 103 218 85 150 17 49 205 62 215 155 104 199 194 26 152 32 67 231 187 217 61 147 174 97 120 31 81 129 139 200 167 16 164 109 173 8 233 58 184 82 166 126 115 222 98 178 191 175 232 131 216 53 71 75 142 179 193 192 203 209 141 > 60 1 -0.36 10 0.14 11 0.27 14 -0.14 15 -0.24 16 -0.05 17 -0.2 18 -0.15 19 0.28 2 -0.36 20 0.57 21 0.05 22 -0.15 23 -0.18 24 -0.15 25 -0.11 26 0.09 27 0.01 28 -0.15 29 0.08 3 -0.57 30 -0.15 31 0.08 32 0.08 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.36 40 -0.15 41 0.71 42 -0.15 43 0.28 44 0.28 48 0.36 5 -0.65 56 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 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 -0.9 70 0.15 71 0.15 72 0.15 73 0.15 8 0.33 80 0.5 9 0.27 > 14 > 15 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 8 cation 3 5 6 41 anion 5 8 15 16 17 18 rings 6 14 22 24 29 30 32 rings 6 21 33 34 39 40 42 rings 6 26 31 35 36 37 38 rings 6 8 17 23 25 27 28 rings > 44 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 040B7E7C00000002 > 140.4568 > 76.284 > 10653451 467 18259985980982344733 11112241 14 18341332210396311820 12522641 33 18411420622211293589 13165053 371 18338524015456856085 13751561 76 18261115136717049714 13811026 1 17968097474174145327 14117953 113 18411990161441261692 14725015 67 17823419293116392286 14904385 31 18410291433114356464 15064986 96 18259711111875910105 15264996 154 13181922224172333836 15274700 34 17897460599425371443 15320294 125 15502367942209384986 18393751 57 18261106387726411642 19315958 150 18187649158578876540 23522609 53 17130728080346385019 3383291 50 17821731645846556145 6176135 31 18409166645456181588 6669772 16 18412827992673629751 > 860.32 24.7 4.81 2.38 19.43 5.51 -0.15 -19.46 9.63 -8.93 -1.68 -2.12 -0.12 3.23 > 1872.35 > 469.1 > 2 5 10 $$$$