52782166 -OEChem-04232410313D 43 46 0 0 0 0 0 0 0999 V2000 5.2399 2.4383 0.0086 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3879 3.3629 0.8762 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1293 3.7477 -1.3843 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9657 -3.0728 -0.7910 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5580 -1.9550 1.2046 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2053 -3.1799 0.1093 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6188 -1.9630 0.4897 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0202 -3.8472 -0.7196 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0472 -3.0276 -0.9082 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2644 0.2422 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6499 -1.0190 1.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1428 2.3364 0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4754 1.1873 1.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5662 2.5563 -0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6970 0.4669 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3457 1.6392 -1.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0983 -3.7644 0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3033 -2.9142 0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3833 4.2532 -0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6670 -0.7897 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7772 -1.9118 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2076 1.4188 0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3409 0.3270 0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8599 -0.8145 -0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4005 1.3939 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7267 0.2771 -0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8562 2.6118 1.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9718 -0.7974 2.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4985 -1.5012 0.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1327 1.0282 2.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3091 -0.2715 -1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6768 1.8160 -2.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9374 -1.8851 2.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1895 -4.7489 0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9847 -3.8905 1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3454 4.4176 -0.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8154 5.2131 0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4161 0.3666 1.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1416 -1.6702 -1.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6556 0.2585 -1.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7855 2.6430 1.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0957 3.5369 0.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4104 2.5938 2.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 12 1 0 0 0 0 2 19 1 0 0 0 0 3 14 1 0 0 0 0 3 19 1 0 0 0 0 4 18 2 0 0 0 0 5 11 1 0 0 0 0 5 18 1 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 7 21 2 0 0 0 0 8 9 2 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 22 23 1 0 0 0 0 22 25 2 0 0 0 0 22 27 1 0 0 0 0 23 38 1 0 0 0 0 24 26 2 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 M END > 52782166 > 1 > 1 37 4 165 185 179 88 223 104 175 45 65 107 69 111 99 121 149 190 205 191 21 73 44 164 117 221 22 186 82 174 25 36 200 144 142 2 151 68 27 182 136 217 67 160 195 46 94 166 77 218 112 154 19 210 28 204 17 87 157 39 33 13 53 203 98 91 23 171 103 168 29 30 89 96 63 127 3 187 113 15 32 86 26 173 70 11 5 66 192 194 7 156 24 130 197 35 148 34 170 18 51 14 199 215 153 40 8 62 122 49 180 16 10 85 132 84 133 201 162 145 74 224 219 147 20 54 128 152 211 176 134 93 126 123 119 124 138 72 31 78 146 202 97 57 214 42 47 110 108 188 206 100 131 58 189 105 79 101 207 83 209 129 6 106 172 116 9 115 198 158 92 38 55 118 212 12 64 52 208 143 60 135 177 59 75 161 56 184 140 71 50 125 183 90 155 76 139 163 114 150 220 95 216 43 41 80 167 120 81 102 193 48 141 137 61 181 109 169 222 196 178 213 159 > 34 1 -0.19 10 -0.14 11 0.44 12 0.08 13 -0.15 14 0.08 15 -0.15 16 -0.15 17 0.32 18 0.57 19 0.56 2 -0.36 20 0.05 21 0.46 22 -0.14 23 -0.15 24 -0.15 25 0.19 26 -0.15 27 0.14 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.37 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.73 6 0.58 7 -0.71 8 -0.42 9 -0.23 > 6.6 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 3 7 9 21 cation 5 2 3 12 14 19 rings 5 6 7 8 9 21 rings 6 10 12 13 14 15 16 rings 6 20 22 23 24 25 26 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0325645600000001 > 54.0084 > 45.827 > 100830 39 18336547209840876732 10439779 11 17614543861769199930 10498660 4 18409724101317898955 10670039 82 18119546559568281494 10675989 125 16101914766309551236 11059048 146 18124045528736272108 11370993 70 18263918852269651501 11595378 159 17968929928840487378 13122387 1 17833552293081849113 13402501 40 18340211893967812803 13422730 73 17177396734869215149 13561361 72 17908411808390049864 13773456 30 18119230788587498732 14081887 123 18409445907696195972 14363568 33 17038124259573423208 14466204 15 17975408019439745754 14468879 13 17969225538723425945 151778 21 17762351214370743513 15721738 15 17831269754288519341 19930381 70 17977664213183796393 20398071 114 18265053535368783708 20567600 299 17186425846941234051 20764821 26 18339080496418460888 21095088 737 18410847738294175599 21860390 5 16827832194401080751 22113638 7 17763461016697813095 22749437 52 18191022305147890535 23536364 44 17767997258620043750 238 59 18124297321288517007 25019877 29 17057550285312149647 469060 322 18119828034181690387 50150288 127 16629149596731420649 9543594 6 16683162375338807784 > 505.86 8.86 6.05 1.26 7.05 0.96 0.03 -4.03 1.05 -2.6 0.38 -0.53 -0.45 1.92 > 1108.299 > 275.6 > 2 5 10 $$$$