21926445 -OEChem-04192421423D 79 85 0 1 0 0 0 0 0999 V2000 0.7628 1.6485 2.6310 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7801 -2.6988 0.3416 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8964 -1.4489 0.9234 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9669 1.6274 -0.0178 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5235 0.4536 1.8344 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6798 2.3141 0.9326 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1459 -6.1108 -0.8923 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2703 -0.0835 0.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2080 0.5307 -0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1732 -0.1096 1.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6013 1.8293 -0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9574 1.1979 1.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1769 0.7365 1.9157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 -0.3669 0.7950 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2715 -1.6331 0.6942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0386 -2.6306 0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7551 2.8495 -0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5623 -0.6802 1.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5237 -2.8236 -0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2519 2.5375 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4767 0.4559 0.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.0273 -0.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0757 3.7872 -0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1292 0.6750 -0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8338 -4.0467 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8349 1.4800 1.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0354 -5.3109 -0.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8774 1.8470 -0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2587 -5.3656 -0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5004 4.5121 0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4127 4.2188 -1.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1551 -0.0135 -1.7063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7877 -3.0658 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6534 2.3670 -1.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5952 -5.7539 -0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9268 0.4950 -2.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2623 5.6683 0.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1745 5.3751 -1.8264 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1283 -3.4397 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6637 1.6671 -2.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5235 -4.7638 -0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5992 6.0998 -0.7127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2208 -0.1711 -1.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2045 0.7580 -0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1475 -0.3745 2.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7753 -0.8746 1.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0913 2.6214 0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6265 2.1488 -1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9767 1.0033 1.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5533 1.9817 2.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0324 0.1666 -0.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7348 -2.5881 1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6395 -3.5121 1.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1424 1.0191 2.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5100 3.5903 0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5130 3.3260 -1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9048 -1.5586 0.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6814 -0.9441 2.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1124 -1.9602 -0.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2920 -2.9297 -1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5741 2.0463 0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4823 1.8290 -0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5668 1.6915 2.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0657 -5.7278 -1.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0985 3.1515 1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1493 -7.1047 -1.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2423 4.1872 1.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0862 3.6639 -2.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5854 -0.9276 -1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5032 -2.0275 0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2273 3.2794 -1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9039 -6.7844 -0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9502 -0.0315 -3.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5924 6.2329 1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4365 5.7116 -2.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8686 -2.6870 0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2561 2.0442 -3.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5701 -5.0320 0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1919 7.0002 -0.8445 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 54 1 0 0 0 0 6 26 1 0 0 0 0 6 28 1 0 0 0 0 6 65 1 0 0 0 0 7 27 1 0 0 0 0 7 29 1 0 0 0 0 7 66 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 43 1 0 0 0 0 9 44 1 0 0 0 0 10 12 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 51 1 0 0 0 0 16 19 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 20 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 21 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 19 22 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 20 23 1 0 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 21 24 1 0 0 0 0 21 26 2 0 0 0 0 22 25 1 0 0 0 0 22 27 2 0 0 0 0 23 30 2 0 0 0 0 23 31 1 0 0 0 0 24 28 1 0 0 0 0 24 32 2 0 0 0 0 25 29 1 0 0 0 0 25 33 2 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 28 34 2 0 0 0 0 29 35 2 0 0 0 0 30 37 1 0 0 0 0 30 67 1 0 0 0 0 31 38 2 0 0 0 0 31 68 1 0 0 0 0 32 36 1 0 0 0 0 32 69 1 0 0 0 0 33 39 1 0 0 0 0 33 70 1 0 0 0 0 34 40 1 0 0 0 0 34 71 1 0 0 0 0 35 41 1 0 0 0 0 35 72 1 0 0 0 0 36 40 2 0 0 0 0 36 73 1 0 0 0 0 37 42 2 0 0 0 0 37 74 1 0 0 0 0 38 42 1 0 0 0 0 38 75 1 0 0 0 0 39 41 2 0 0 0 0 39 76 1 0 0 0 0 40 77 1 0 0 0 0 41 78 1 0 0 0 0 42 79 1 0 0 0 0 M END > 21926445 > 1.6 > 1 200 205 46 116 154 62 118 187 141 8 199 146 169 138 106 29 140 57 204 54 76 137 84 124 164 25 195 99 168 33 143 150 68 113 115 2 178 129 70 98 135 162 127 105 13 82 123 193 49 163 30 184 21 206 176 156 159 64 152 174 14 109 172 179 89 83 145 43 41 157 103 63 38 196 78 65 50 177 142 126 24 192 188 190 144 160 136 182 107 86 198 134 166 69 175 149 139 39 7 148 128 81 18 12 5 45 74 96 170 104 191 117 197 167 171 119 37 125 88 66 161 11 93 101 73 186 181 36 100 16 131 71 59 72 42 27 185 120 102 9 108 180 28 90 35 61 201 97 53 114 155 56 94 60 133 10 52 15 158 4 194 23 132 34 44 92 26 55 202 32 147 79 111 203 165 51 3 130 110 151 67 17 121 77 189 153 6 173 47 58 20 122 22 75 85 87 40 95 80 31 19 112 183 48 91 > 56 1 -0.57 11 0.27 12 0.27 13 0.57 14 0.36 15 0.57 16 0.3 17 0.27 18 0.18 19 0.18 2 -0.57 20 0.14 21 -0.18 22 -0.18 23 -0.14 26 -0.3 27 -0.3 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 42 -0.15 5 -0.73 54 0.37 6 0.03 63 0.15 64 0.15 65 0.27 66 0.27 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 77 0.15 78 0.15 79 0.15 8 0.36 > 9.6 > 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 21 24 26 28 rings 5 7 22 25 27 29 rings 6 23 30 31 37 38 42 rings 6 24 28 32 34 36 40 rings 6 25 29 33 35 39 41 rings 6 3 5 8 13 14 15 rings 6 4 8 9 10 11 12 rings > 42 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 014E922D00000001 > 105.5488 > 76.311 > 10952577 141 17969810535198165892 11621639 254 17972899221894335932 12061779 8 17024620917672754836 12522641 68 18337389331993214093 12539765 74 18121501246256089117 13540713 5 18187069660485365842 14068700 675 18047185538691183342 14117953 113 18196925785928353127 14202776 33 18261117417064634333 14294032 229 18409738377884442096 15198563 99 18195808685554230287 15276724 80 18270408303584811702 15400415 2 18195517096409890345 15484559 13 17842546358405681662 15705408 1 17263830881263409639 15980000 95 18049439550613382111 18365409 1 18410291419949594589 19319366 153 17839722787029131701 24180151 248 17836928176216555120 255183 451 17407396304867546391 3103668 31 18340204206509394947 4058900 60 18056480539409689481 45270241 37 17834672696328365461 504843 32 18411131403872862413 5265222 85 18411983521174018897 6703917 75 18340488860226563493 6898599 12 18409167705527126732 > 827.7 20.31 10.89 1.96 25.56 5.87 0.25 -27.42 9.99 -34.39 4.35 3.15 -1.4 -0.23 > 1824.84 > 442.9 > 2 5 10 $$$$