165230 -OEChem-03282405563D 47 49 0 1 0 0 0 0 0999 V2000 -2.3569 -3.3465 -1.4488 P 0 0 0 0 0 0 0 0 0 0 0 0 4.2831 -0.0985 1.0308 P 0 0 2 0 0 0 0 0 0 0 0 0 4.8662 1.3443 -1.4657 P 0 0 0 0 0 0 0 0 0 0 0 0 0.0716 -0.6048 1.8366 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3118 -2.1257 -0.3831 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9755 -3.4565 1.5735 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8632 -0.6510 1.5765 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7785 -2.6891 -2.8083 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9368 -3.5051 -1.7552 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6691 -4.6026 -1.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9181 0.6732 -0.3422 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0600 -1.4213 0.5172 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0560 0.7303 2.0154 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8156 2.0742 -2.4534 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5583 2.5725 -0.6754 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8179 0.3941 -2.1306 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4639 0.7614 0.6508 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0909 2.8190 -0.1273 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8886 0.8059 0.7940 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7821 2.9565 0.0643 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3778 4.7436 -0.6851 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0533 -1.6245 0.0190 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1817 -2.6720 0.6833 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1822 -0.5908 1.1274 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7816 -1.8204 1.5042 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0426 -1.4455 0.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6923 1.3460 0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5348 1.6872 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4390 2.6197 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5418 3.4369 -0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8770 1.6895 0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5393 -1.1978 -0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3191 -3.3455 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9744 -0.8480 1.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0510 -2.2953 2.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7999 -0.8639 -0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5907 -2.3452 0.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3794 -4.0843 2.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5277 1.4849 0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8844 1.3378 0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6369 -3.2640 -3.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2391 -4.2528 -2.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4534 5.1042 -0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1947 5.3178 -0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5080 -1.9938 1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1491 2.4955 -3.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2561 3.0942 -1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 2 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 2 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 38 1 0 0 0 0 7 26 1 0 0 0 0 8 41 1 0 0 0 0 9 42 1 0 0 0 0 12 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 17 24 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 18 28 2 0 0 0 0 18 29 1 0 0 0 0 19 27 2 0 0 0 0 19 31 1 0 0 0 0 20 30 1 0 0 0 0 20 31 2 0 0 0 0 21 30 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 32 1 0 0 0 0 23 25 1 0 0 0 0 23 33 1 0 0 0 0 24 34 1 0 0 0 0 25 26 1 0 0 0 0 25 35 1 0 0 0 0 26 36 1 0 0 0 0 26 37 1 0 0 0 0 27 29 1 0 0 0 0 28 39 1 0 0 0 0 29 30 2 0 0 0 0 31 40 1 0 0 0 0 M END > 165230 > 1 > 1 188 179 170 193 54 121 123 73 114 83 132 217 92 130 203 72 79 215 108 189 43 185 198 192 55 146 26 143 98 155 152 32 102 139 186 137 225 154 85 209 63 86 24 140 165 17 112 190 212 111 27 90 46 220 211 91 80 128 28 178 81 7 51 107 161 2 30 53 191 127 60 145 172 201 77 87 129 118 9 184 11 196 136 89 199 40 57 106 37 221 104 10 82 206 151 18 174 50 163 74 58 93 101 213 76 20 150 78 44 200 96 8 103 59 183 49 160 158 181 131 84 177 157 16 21 205 56 138 39 75 116 171 224 34 88 109 195 166 94 144 110 6 71 52 99 169 14 134 223 29 100 141 66 45 115 197 126 65 31 167 38 219 70 214 133 64 41 113 35 182 187 42 119 69 68 122 15 207 117 208 124 67 180 148 22 202 135 5 162 23 204 194 33 175 12 13 153 48 120 3 216 25 97 218 47 125 168 61 222 176 142 36 4 149 210 19 159 105 95 156 164 173 147 62 > 41 1 1.51 10 -0.7 11 -0.54 12 -0.77 13 -0.7 14 -0.77 15 -0.77 16 -0.7 17 0.05 18 -0.57 19 -0.57 2 1.51 20 -0.62 21 -0.9 22 0.28 23 0.28 24 0.54 25 0.28 26 0.28 27 0.11 28 0.04 29 0.23 3 1.51 30 0.41 31 0.47 38 0.4 39 0.15 4 -0.56 40 0.15 41 0.5 42 0.5 43 0.4 44 0.4 45 0.5 46 0.5 47 0.5 5 -0.55 6 -0.68 7 -0.55 8 -0.77 9 -0.77 > 9 > 21 1 10 acceptor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 21 cation 1 21 donor 1 4 acceptor 1 6 acceptor 1 6 donor 1 8 acceptor 1 9 acceptor 3 17 18 28 cation 3 17 19 27 cation 3 19 20 31 cation 4 1 8 9 10 anion 4 3 14 15 16 anion 5 17 18 27 28 29 rings 5 4 22 23 24 25 rings 6 19 20 27 29 30 31 rings > 31 > 4 > 0 > 0 > 0 > 0 > 1 > 3 > 0002856E00000001 > -19.4262 > 107.271 > 10871710 139 18336829796375028771 12788726 201 18336825423882277395 1454969 45 18410013213822752009 14790565 3 18264211322468908265 15131766 46 16082233950690805532 15968369 153 18193282016360303689 1813 80 17627229296802161822 21641784 216 18267858561609792951 22620623 9 17988639752367631275 23227448 37 18342444946296931720 23559900 14 17259611553284642931 245318 6 17242202130673091228 3388396 114 17688035623350990060 340366 18 18125157131045353838 38570 142 17096675170362710078 6669772 16 17843112602652643438 7288768 16 17095818701853949632 9709674 26 16972787427051797633 > 548.31 11.21 5.79 2.01 14.03 1.61 0.91 -9.53 2.71 -7.8 2.65 1.73 1.13 -3.08 > 1120.314 > 319.7 > 2 5 10 $$$$