52520025 -OEChem-04242412293D 51 53 0 1 0 0 0 0 0999 V2000 -3.8884 -0.5008 1.3395 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3770 2.3125 -1.4509 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0882 4.2226 0.5479 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5369 -2.6801 -0.0082 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0872 -0.3409 -0.8347 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6174 -1.8117 0.4359 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0728 -3.7213 -0.7129 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2422 -3.5424 -0.7446 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0174 -2.4963 0.2715 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3329 1.0704 -1.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3877 -1.0143 0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1572 1.9066 -0.6104 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4331 -3.2339 1.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9194 1.7240 -1.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3023 2.8657 0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4818 -2.3941 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8023 -1.8692 0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1733 2.5004 -0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0281 3.4594 0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2097 3.6421 0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9003 -2.5384 -0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9901 -0.6899 0.8555 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3737 -0.8494 0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1860 -2.0287 -0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2758 -0.1800 1.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7483 -0.3043 0.6878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4401 1.3120 -2.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8554 5.1800 1.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5215 -2.9383 -0.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2340 1.3491 -0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5419 1.2320 -2.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6729 -0.8536 -1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1947 -4.3004 1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5095 -3.1359 1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9095 -2.8365 2.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8672 0.9689 -2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2608 3.0176 0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3959 4.3666 1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7857 -3.4590 -0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1576 -0.1412 1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0335 -2.5579 -0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4089 0.7415 1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9998 0.3774 -0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8287 0.2398 1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4919 -1.1080 0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2189 0.3153 -2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8081 1.5689 -3.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4730 1.2864 -2.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1328 5.9417 1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5729 4.6976 2.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8040 5.6967 1.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 18 1 0 0 0 0 2 27 1 0 0 0 0 3 19 1 0 0 0 0 3 28 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 32 1 0 0 0 0 6 16 2 0 0 0 0 7 8 2 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 18 1 0 0 0 0 14 36 1 0 0 0 0 15 20 2 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 38 1 0 0 0 0 21 24 1 0 0 0 0 21 39 1 0 0 0 0 22 25 2 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 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 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 M END > 52520025 > 1 > 1 85 20 59 29 152 110 25 160 177 133 168 189 51 119 172 86 101 24 116 136 81 89 149 150 148 183 154 78 77 35 28 87 185 27 93 46 121 181 167 18 126 6 159 118 146 22 50 26 169 123 62 5 128 115 91 56 155 57 144 39 158 19 137 174 40 11 69 112 53 15 64 36 75 23 179 2 166 79 34 175 37 80 63 43 95 17 31 124 140 33 47 68 171 55 16 135 100 143 32 3 42 151 113 66 186 188 4 157 82 74 165 99 38 30 92 104 173 61 12 147 76 164 88 44 131 178 117 156 114 83 162 97 60 73 71 106 8 45 161 109 9 170 138 108 182 105 145 132 41 163 49 84 180 13 122 127 139 7 21 130 120 111 48 176 70 58 52 134 141 10 96 90 72 153 142 94 102 107 125 14 103 54 190 98 129 187 65 184 67 > 35 1 -0.57 10 0.44 11 0.57 12 -0.14 14 -0.15 15 -0.15 16 0.46 17 0.05 18 0.08 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 0.14 27 0.28 28 0.28 3 -0.36 32 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 0.58 40 0.15 41 0.15 42 0.15 5 -0.73 6 -0.71 7 -0.42 8 -0.23 9 0.32 > 8 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 3 6 8 16 cation 5 4 6 7 8 16 rings 6 12 14 15 18 19 20 rings 6 17 21 22 23 24 25 rings > 28 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0321645900000001 > 77.3417 > 40.601 > 10006869 2 17903915549130196163 10064457 181 17618513082229674774 10454371 7 18336840749617917516 10675989 125 17110134046299621116 1100329 8 18408886222493159965 12788726 201 18192738806704075340 13122387 1 18408887347241575191 13140716 1 18263932201518877835 13402501 40 18339354163334739335 14178342 30 16899023398913736176 14363568 33 18049735305981701754 14466204 15 16822481974762498459 14725015 67 18187353368596987771 14955137 171 18265065797796443154 18336668 15 18040712619243742052 19930381 70 16321465264912502960 20905425 154 18118417364888967559 21033648 29 18130495405483691770 21344244 246 17547549931975457351 23558518 356 17114930103571914093 238 59 15303347154625527421 392239 28 18340761572963250720 469060 322 16732984185393379022 5312544 6 16610249821005933149 56638632 10 18271244899085105625 57091435 65 17831863816794082362 6004065 56 18341877594756185141 6287921 2 17761504595065283556 > 533.71 7.5 6.69 1.47 8.69 2.75 -0.38 -1.59 1.49 -4.51 2.16 -0.25 0.74 0.85 > 1135.224 > 299.6 > 2 5 10 $$$$