PSF 2 !NTITLE REMARKS Filename= FinalSPCF.PSF REMARKS Molecular structure file for 216 molecules. 648 !NATOM 1 WATR 1 TIP3 OH2 OT -0.847600 15.9994 0 2 WATR 1 TIP3 H1 HT 0.423800 1.0080 0 3 WATR 1 TIP3 H2 HT 0.423800 1.0080 0 4 WATR 2 TIP3 OH2 OT -0.847600 15.9994 0 5 WATR 2 TIP3 H1 HT 0.423800 1.0080 0 6 WATR 2 TIP3 H2 HT 0.423800 1.0080 0 7 WATR 3 TIP3 OH2 OT -0.847600 15.9994 0 8 WATR 3 TIP3 H1 HT 0.423800 1.0080 0 9 WATR 3 TIP3 H2 HT 0.423800 1.0080 0 10 WATR 4 TIP3 OH2 OT -0.847600 15.9994 0 11 WATR 4 TIP3 H1 HT 0.423800 1.0080 0 12 WATR 4 TIP3 H2 HT 0.423800 1.0080 0 13 WATR 5 TIP3 OH2 OT -0.847600 15.9994 0 14 WATR 5 TIP3 H1 HT 0.423800 1.0080 0 15 WATR 5 TIP3 H2 HT 0.423800 1.0080 0 16 WATR 6 TIP3 OH2 OT -0.847600 15.9994 0 17 WATR 6 TIP3 H1 HT 0.423800 1.0080 0 18 WATR 6 TIP3 H2 HT 0.423800 1.0080 0 19 WATR 7 TIP3 OH2 OT -0.847600 15.9994 0 20 WATR 7 TIP3 H1 HT 0.423800 1.0080 0 21 WATR 7 TIP3 H2 HT 0.423800 1.0080 0 22 WATR 8 TIP3 OH2 OT -0.847600 15.9994 0 23 WATR 8 TIP3 H1 HT 0.423800 1.0080 0 24 WATR 8 TIP3 H2 HT 0.423800 1.0080 0 25 WATR 9 TIP3 OH2 OT -0.847600 15.9994 0 26 WATR 9 TIP3 H1 HT 0.423800 1.0080 0 27 WATR 9 TIP3 H2 HT 0.423800 1.0080 0 28 WATR 10 TIP3 OH2 OT -0.847600 15.9994 0 29 WATR 10 TIP3 H1 HT 0.423800 1.0080 0 30 WATR 10 TIP3 H2 HT 0.423800 1.0080 0 31 WATR 11 TIP3 OH2 OT -0.847600 15.9994 0 32 WATR 11 TIP3 H1 HT 0.423800 1.0080 0 33 WATR 11 TIP3 H2 HT 0.423800 1.0080 0 34 WATR 12 TIP3 OH2 OT -0.847600 15.9994 0 35 WATR 12 TIP3 H1 HT 0.423800 1.0080 0 36 WATR 12 TIP3 H2 HT 0.423800 1.0080 0 37 WATR 13 TIP3 OH2 OT -0.847600 15.9994 0 38 WATR 13 TIP3 H1 HT 0.423800 1.0080 0 39 WATR 13 TIP3 H2 HT 0.423800 1.0080 0 40 WATR 14 TIP3 OH2 OT -0.847600 15.9994 0 41 WATR 14 TIP3 H1 HT 0.423800 1.0080 0 42 WATR 14 TIP3 H2 HT 0.423800 1.0080 0 43 WATR 15 TIP3 OH2 OT -0.847600 15.9994 0 44 WATR 15 TIP3 H1 HT 0.423800 1.0080 0 45 WATR 15 TIP3 H2 HT 0.423800 1.0080 0 46 WATR 16 TIP3 OH2 OT -0.847600 15.9994 0 47 WATR 16 TIP3 H1 HT 0.423800 1.0080 0 48 WATR 16 TIP3 H2 HT 0.423800 1.0080 0 49 WATR 17 TIP3 OH2 OT -0.847600 15.9994 0 50 WATR 17 TIP3 H1 HT 0.423800 1.0080 0 51 WATR 17 TIP3 H2 HT 0.423800 1.0080 0 52 WATR 18 TIP3 OH2 OT -0.847600 15.9994 0 53 WATR 18 TIP3 H1 HT 0.423800 1.0080 0 54 WATR 18 TIP3 H2 HT 0.423800 1.0080 0 55 WATR 19 TIP3 OH2 OT -0.847600 15.9994 0 56 WATR 19 TIP3 H1 HT 0.423800 1.0080 0 57 WATR 19 TIP3 H2 HT 0.423800 1.0080 0 58 WATR 20 TIP3 OH2 OT -0.847600 15.9994 0 59 WATR 20 TIP3 H1 HT 0.423800 1.0080 0 60 WATR 20 TIP3 H2 HT 0.423800 1.0080 0 61 WATR 21 TIP3 OH2 OT -0.847600 15.9994 0 62 WATR 21 TIP3 H1 HT 0.423800 1.0080 0 63 WATR 21 TIP3 H2 HT 0.423800 1.0080 0 64 WATR 22 TIP3 OH2 OT -0.847600 15.9994 0 65 WATR 22 TIP3 H1 HT 0.423800 1.0080 0 66 WATR 22 TIP3 H2 HT 0.423800 1.0080 0 67 WATR 23 TIP3 OH2 OT -0.847600 15.9994 0 68 WATR 23 TIP3 H1 HT 0.423800 1.0080 0 69 WATR 23 TIP3 H2 HT 0.423800 1.0080 0 70 WATR 24 TIP3 OH2 OT -0.847600 15.9994 0 71 WATR 24 TIP3 H1 HT 0.423800 1.0080 0 72 WATR 24 TIP3 H2 HT 0.423800 1.0080 0 73 WATR 25 TIP3 OH2 OT -0.847600 15.9994 0 74 WATR 25 TIP3 H1 HT 0.423800 1.0080 0 75 WATR 25 TIP3 H2 HT 0.423800 1.0080 0 76 WATR 26 TIP3 OH2 OT -0.847600 15.9994 0 77 WATR 26 TIP3 H1 HT 0.423800 1.0080 0 78 WATR 26 TIP3 H2 HT 0.423800 1.0080 0 79 WATR 27 TIP3 OH2 OT -0.847600 15.9994 0 80 WATR 27 TIP3 H1 HT 0.423800 1.0080 0 81 WATR 27 TIP3 H2 HT 0.423800 1.0080 0 82 WATR 28 TIP3 OH2 OT -0.847600 15.9994 0 83 WATR 28 TIP3 H1 HT 0.423800 1.0080 0 84 WATR 28 TIP3 H2 HT 0.423800 1.0080 0 85 WATR 29 TIP3 OH2 OT -0.847600 15.9994 0 86 WATR 29 TIP3 H1 HT 0.423800 1.0080 0 87 WATR 29 TIP3 H2 HT 0.423800 1.0080 0 88 WATR 30 TIP3 OH2 OT -0.847600 15.9994 0 89 WATR 30 TIP3 H1 HT 0.423800 1.0080 0 90 WATR 30 TIP3 H2 HT 0.423800 1.0080 0 91 WATR 31 TIP3 OH2 OT -0.847600 15.9994 0 92 WATR 31 TIP3 H1 HT 0.423800 1.0080 0 93 WATR 31 TIP3 H2 HT 0.423800 1.0080 0 94 WATR 32 TIP3 OH2 OT -0.847600 15.9994 0 95 WATR 32 TIP3 H1 HT 0.423800 1.0080 0 96 WATR 32 TIP3 H2 HT 0.423800 1.0080 0 97 WATR 33 TIP3 OH2 OT -0.847600 15.9994 0 98 WATR 33 TIP3 H1 HT 0.423800 1.0080 0 99 WATR 33 TIP3 H2 HT 0.423800 1.0080 0 100 WATR 34 TIP3 OH2 OT -0.847600 15.9994 0 101 WATR 34 TIP3 H1 HT 0.423800 1.0080 0 102 WATR 34 TIP3 H2 HT 0.423800 1.0080 0 103 WATR 35 TIP3 OH2 OT -0.847600 15.9994 0 104 WATR 35 TIP3 H1 HT 0.423800 1.0080 0 105 WATR 35 TIP3 H2 HT 0.423800 1.0080 0 106 WATR 36 TIP3 OH2 OT -0.847600 15.9994 0 107 WATR 36 TIP3 H1 HT 0.423800 1.0080 0 108 WATR 36 TIP3 H2 HT 0.423800 1.0080 0 109 WATR 37 TIP3 OH2 OT -0.847600 15.9994 0 110 WATR 37 TIP3 H1 HT 0.423800 1.0080 0 111 WATR 37 TIP3 H2 HT 0.423800 1.0080 0 112 WATR 38 TIP3 OH2 OT -0.847600 15.9994 0 113 WATR 38 TIP3 H1 HT 0.423800 1.0080 0 114 WATR 38 TIP3 H2 HT 0.423800 1.0080 0 115 WATR 39 TIP3 OH2 OT -0.847600 15.9994 0 116 WATR 39 TIP3 H1 HT 0.423800 1.0080 0 117 WATR 39 TIP3 H2 HT 0.423800 1.0080 0 118 WATR 40 TIP3 OH2 OT -0.847600 15.9994 0 119 WATR 40 TIP3 H1 HT 0.423800 1.0080 0 120 WATR 40 TIP3 H2 HT 0.423800 1.0080 0 121 WATR 41 TIP3 OH2 OT -0.847600 15.9994 0 122 WATR 41 TIP3 H1 HT 0.423800 1.0080 0 123 WATR 41 TIP3 H2 HT 0.423800 1.0080 0 124 WATR 42 TIP3 OH2 OT -0.847600 15.9994 0 125 WATR 42 TIP3 H1 HT 0.423800 1.0080 0 126 WATR 42 TIP3 H2 HT 0.423800 1.0080 0 127 WATR 43 TIP3 OH2 OT -0.847600 15.9994 0 128 WATR 43 TIP3 H1 HT 0.423800 1.0080 0 129 WATR 43 TIP3 H2 HT 0.423800 1.0080 0 130 WATR 44 TIP3 OH2 OT -0.847600 15.9994 0 131 WATR 44 TIP3 H1 HT 0.423800 1.0080 0 132 WATR 44 TIP3 H2 HT 0.423800 1.0080 0 133 WATR 45 TIP3 OH2 OT -0.847600 15.9994 0 134 WATR 45 TIP3 H1 HT 0.423800 1.0080 0 135 WATR 45 TIP3 H2 HT 0.423800 1.0080 0 136 WATR 46 TIP3 OH2 OT -0.847600 15.9994 0 137 WATR 46 TIP3 H1 HT 0.423800 1.0080 0 138 WATR 46 TIP3 H2 HT 0.423800 1.0080 0 139 WATR 47 TIP3 OH2 OT -0.847600 15.9994 0 140 WATR 47 TIP3 H1 HT 0.423800 1.0080 0 141 WATR 47 TIP3 H2 HT 0.423800 1.0080 0 142 WATR 48 TIP3 OH2 OT -0.847600 15.9994 0 143 WATR 48 TIP3 H1 HT 0.423800 1.0080 0 144 WATR 48 TIP3 H2 HT 0.423800 1.0080 0 145 WATR 49 TIP3 OH2 OT -0.847600 15.9994 0 146 WATR 49 TIP3 H1 HT 0.423800 1.0080 0 147 WATR 49 TIP3 H2 HT 0.423800 1.0080 0 148 WATR 50 TIP3 OH2 OT -0.847600 15.9994 0 149 WATR 50 TIP3 H1 HT 0.423800 1.0080 0 150 WATR 50 TIP3 H2 HT 0.423800 1.0080 0 151 WATR 51 TIP3 OH2 OT -0.847600 15.9994 0 152 WATR 51 TIP3 H1 HT 0.423800 1.0080 0 153 WATR 51 TIP3 H2 HT 0.423800 1.0080 0 154 WATR 52 TIP3 OH2 OT -0.847600 15.9994 0 155 WATR 52 TIP3 H1 HT 0.423800 1.0080 0 156 WATR 52 TIP3 H2 HT 0.423800 1.0080 0 157 WATR 53 TIP3 OH2 OT -0.847600 15.9994 0 158 WATR 53 TIP3 H1 HT 0.423800 1.0080 0 159 WATR 53 TIP3 H2 HT 0.423800 1.0080 0 160 WATR 54 TIP3 OH2 OT -0.847600 15.9994 0 161 WATR 54 TIP3 H1 HT 0.423800 1.0080 0 162 WATR 54 TIP3 H2 HT 0.423800 1.0080 0 163 WATR 55 TIP3 OH2 OT -0.847600 15.9994 0 164 WATR 55 TIP3 H1 HT 0.423800 1.0080 0 165 WATR 55 TIP3 H2 HT 0.423800 1.0080 0 166 WATR 56 TIP3 OH2 OT -0.847600 15.9994 0 167 WATR 56 TIP3 H1 HT 0.423800 1.0080 0 168 WATR 56 TIP3 H2 HT 0.423800 1.0080 0 169 WATR 57 TIP3 OH2 OT -0.847600 15.9994 0 170 WATR 57 TIP3 H1 HT 0.423800 1.0080 0 171 WATR 57 TIP3 H2 HT 0.423800 1.0080 0 172 WATR 58 TIP3 OH2 OT -0.847600 15.9994 0 173 WATR 58 TIP3 H1 HT 0.423800 1.0080 0 174 WATR 58 TIP3 H2 HT 0.423800 1.0080 0 175 WATR 59 TIP3 OH2 OT -0.847600 15.9994 0 176 WATR 59 TIP3 H1 HT 0.423800 1.0080 0 177 WATR 59 TIP3 H2 HT 0.423800 1.0080 0 178 WATR 60 TIP3 OH2 OT -0.847600 15.9994 0 179 WATR 60 TIP3 H1 HT 0.423800 1.0080 0 180 WATR 60 TIP3 H2 HT 0.423800 1.0080 0 181 WATR 61 TIP3 OH2 OT -0.847600 15.9994 0 182 WATR 61 TIP3 H1 HT 0.423800 1.0080 0 183 WATR 61 TIP3 H2 HT 0.423800 1.0080 0 184 WATR 62 TIP3 OH2 OT -0.847600 15.9994 0 185 WATR 62 TIP3 H1 HT 0.423800 1.0080 0 186 WATR 62 TIP3 H2 HT 0.423800 1.0080 0 187 WATR 63 TIP3 OH2 OT -0.847600 15.9994 0 188 WATR 63 TIP3 H1 HT 0.423800 1.0080 0 189 WATR 63 TIP3 H2 HT 0.423800 1.0080 0 190 WATR 64 TIP3 OH2 OT -0.847600 15.9994 0 191 WATR 64 TIP3 H1 HT 0.423800 1.0080 0 192 WATR 64 TIP3 H2 HT 0.423800 1.0080 0 193 WATR 65 TIP3 OH2 OT -0.847600 15.9994 0 194 WATR 65 TIP3 H1 HT 0.423800 1.0080 0 195 WATR 65 TIP3 H2 HT 0.423800 1.0080 0 196 WATR 66 TIP3 OH2 OT -0.847600 15.9994 0 197 WATR 66 TIP3 H1 HT 0.423800 1.0080 0 198 WATR 66 TIP3 H2 HT 0.423800 1.0080 0 199 WATR 67 TIP3 OH2 OT -0.847600 15.9994 0 200 WATR 67 TIP3 H1 HT 0.423800 1.0080 0 201 WATR 67 TIP3 H2 HT 0.423800 1.0080 0 202 WATR 68 TIP3 OH2 OT -0.847600 15.9994 0 203 WATR 68 TIP3 H1 HT 0.423800 1.0080 0 204 WATR 68 TIP3 H2 HT 0.423800 1.0080 0 205 WATR 69 TIP3 OH2 OT -0.847600 15.9994 0 206 WATR 69 TIP3 H1 HT 0.423800 1.0080 0 207 WATR 69 TIP3 H2 HT 0.423800 1.0080 0 208 WATR 70 TIP3 OH2 OT -0.847600 15.9994 0 209 WATR 70 TIP3 H1 HT 0.423800 1.0080 0 210 WATR 70 TIP3 H2 HT 0.423800 1.0080 0 211 WATR 71 TIP3 OH2 OT -0.847600 15.9994 0 212 WATR 71 TIP3 H1 HT 0.423800 1.0080 0 213 WATR 71 TIP3 H2 HT 0.423800 1.0080 0 214 WATR 72 TIP3 OH2 OT -0.847600 15.9994 0 215 WATR 72 TIP3 H1 HT 0.423800 1.0080 0 216 WATR 72 TIP3 H2 HT 0.423800 1.0080 0 217 WATR 73 TIP3 OH2 OT -0.847600 15.9994 0 218 WATR 73 TIP3 H1 HT 0.423800 1.0080 0 219 WATR 73 TIP3 H2 HT 0.423800 1.0080 0 220 WATR 74 TIP3 OH2 OT -0.847600 15.9994 0 221 WATR 74 TIP3 H1 HT 0.423800 1.0080 0 222 WATR 74 TIP3 H2 HT 0.423800 1.0080 0 223 WATR 75 TIP3 OH2 OT -0.847600 15.9994 0 224 WATR 75 TIP3 H1 HT 0.423800 1.0080 0 225 WATR 75 TIP3 H2 HT 0.423800 1.0080 0 226 WATR 76 TIP3 OH2 OT -0.847600 15.9994 0 227 WATR 76 TIP3 H1 HT 0.423800 1.0080 0 228 WATR 76 TIP3 H2 HT 0.423800 1.0080 0 229 WATR 77 TIP3 OH2 OT -0.847600 15.9994 0 230 WATR 77 TIP3 H1 HT 0.423800 1.0080 0 231 WATR 77 TIP3 H2 HT 0.423800 1.0080 0 232 WATR 78 TIP3 OH2 OT -0.847600 15.9994 0 233 WATR 78 TIP3 H1 HT 0.423800 1.0080 0 234 WATR 78 TIP3 H2 HT 0.423800 1.0080 0 235 WATR 79 TIP3 OH2 OT -0.847600 15.9994 0 236 WATR 79 TIP3 H1 HT 0.423800 1.0080 0 237 WATR 79 TIP3 H2 HT 0.423800 1.0080 0 238 WATR 80 TIP3 OH2 OT -0.847600 15.9994 0 239 WATR 80 TIP3 H1 HT 0.423800 1.0080 0 240 WATR 80 TIP3 H2 HT 0.423800 1.0080 0 241 WATR 81 TIP3 OH2 OT -0.847600 15.9994 0 242 WATR 81 TIP3 H1 HT 0.423800 1.0080 0 243 WATR 81 TIP3 H2 HT 0.423800 1.0080 0 244 WATR 82 TIP3 OH2 OT -0.847600 15.9994 0 245 WATR 82 TIP3 H1 HT 0.423800 1.0080 0 246 WATR 82 TIP3 H2 HT 0.423800 1.0080 0 247 WATR 83 TIP3 OH2 OT -0.847600 15.9994 0 248 WATR 83 TIP3 H1 HT 0.423800 1.0080 0 249 WATR 83 TIP3 H2 HT 0.423800 1.0080 0 250 WATR 84 TIP3 OH2 OT -0.847600 15.9994 0 251 WATR 84 TIP3 H1 HT 0.423800 1.0080 0 252 WATR 84 TIP3 H2 HT 0.423800 1.0080 0 253 WATR 85 TIP3 OH2 OT -0.847600 15.9994 0 254 WATR 85 TIP3 H1 HT 0.423800 1.0080 0 255 WATR 85 TIP3 H2 HT 0.423800 1.0080 0 256 WATR 86 TIP3 OH2 OT -0.847600 15.9994 0 257 WATR 86 TIP3 H1 HT 0.423800 1.0080 0 258 WATR 86 TIP3 H2 HT 0.423800 1.0080 0 259 WATR 87 TIP3 OH2 OT -0.847600 15.9994 0 260 WATR 87 TIP3 H1 HT 0.423800 1.0080 0 261 WATR 87 TIP3 H2 HT 0.423800 1.0080 0 262 WATR 88 TIP3 OH2 OT -0.847600 15.9994 0 263 WATR 88 TIP3 H1 HT 0.423800 1.0080 0 264 WATR 88 TIP3 H2 HT 0.423800 1.0080 0 265 WATR 89 TIP3 OH2 OT -0.847600 15.9994 0 266 WATR 89 TIP3 H1 HT 0.423800 1.0080 0 267 WATR 89 TIP3 H2 HT 0.423800 1.0080 0 268 WATR 90 TIP3 OH2 OT -0.847600 15.9994 0 269 WATR 90 TIP3 H1 HT 0.423800 1.0080 0 270 WATR 90 TIP3 H2 HT 0.423800 1.0080 0 271 WATR 91 TIP3 OH2 OT -0.847600 15.9994 0 272 WATR 91 TIP3 H1 HT 0.423800 1.0080 0 273 WATR 91 TIP3 H2 HT 0.423800 1.0080 0 274 WATR 92 TIP3 OH2 OT -0.847600 15.9994 0 275 WATR 92 TIP3 H1 HT 0.423800 1.0080 0 276 WATR 92 TIP3 H2 HT 0.423800 1.0080 0 277 WATR 93 TIP3 OH2 OT -0.847600 15.9994 0 278 WATR 93 TIP3 H1 HT 0.423800 1.0080 0 279 WATR 93 TIP3 H2 HT 0.423800 1.0080 0 280 WATR 94 TIP3 OH2 OT -0.847600 15.9994 0 281 WATR 94 TIP3 H1 HT 0.423800 1.0080 0 282 WATR 94 TIP3 H2 HT 0.423800 1.0080 0 283 WATR 95 TIP3 OH2 OT -0.847600 15.9994 0 284 WATR 95 TIP3 H1 HT 0.423800 1.0080 0 285 WATR 95 TIP3 H2 HT 0.423800 1.0080 0 286 WATR 96 TIP3 OH2 OT -0.847600 15.9994 0 287 WATR 96 TIP3 H1 HT 0.423800 1.0080 0 288 WATR 96 TIP3 H2 HT 0.423800 1.0080 0 289 WATR 97 TIP3 OH2 OT -0.847600 15.9994 0 290 WATR 97 TIP3 H1 HT 0.423800 1.0080 0 291 WATR 97 TIP3 H2 HT 0.423800 1.0080 0 292 WATR 98 TIP3 OH2 OT -0.847600 15.9994 0 293 WATR 98 TIP3 H1 HT 0.423800 1.0080 0 294 WATR 98 TIP3 H2 HT 0.423800 1.0080 0 295 WATR 99 TIP3 OH2 OT -0.847600 15.9994 0 296 WATR 99 TIP3 H1 HT 0.423800 1.0080 0 297 WATR 99 TIP3 H2 HT 0.423800 1.0080 0 298 WATR 100 TIP3 OH2 OT -0.847600 15.9994 0 299 WATR 100 TIP3 H1 HT 0.423800 1.0080 0 300 WATR 100 TIP3 H2 HT 0.423800 1.0080 0 301 WATR 101 TIP3 OH2 OT -0.847600 15.9994 0 302 WATR 101 TIP3 H1 HT 0.423800 1.0080 0 303 WATR 101 TIP3 H2 HT 0.423800 1.0080 0 304 WATR 102 TIP3 OH2 OT -0.847600 15.9994 0 305 WATR 102 TIP3 H1 HT 0.423800 1.0080 0 306 WATR 102 TIP3 H2 HT 0.423800 1.0080 0 307 WATR 103 TIP3 OH2 OT -0.847600 15.9994 0 308 WATR 103 TIP3 H1 HT 0.423800 1.0080 0 309 WATR 103 TIP3 H2 HT 0.423800 1.0080 0 310 WATR 104 TIP3 OH2 OT -0.847600 15.9994 0 311 WATR 104 TIP3 H1 HT 0.423800 1.0080 0 312 WATR 104 TIP3 H2 HT 0.423800 1.0080 0 313 WATR 105 TIP3 OH2 OT -0.847600 15.9994 0 314 WATR 105 TIP3 H1 HT 0.423800 1.0080 0 315 WATR 105 TIP3 H2 HT 0.423800 1.0080 0 316 WATR 106 TIP3 OH2 OT -0.847600 15.9994 0 317 WATR 106 TIP3 H1 HT 0.423800 1.0080 0 318 WATR 106 TIP3 H2 HT 0.423800 1.0080 0 319 WATR 107 TIP3 OH2 OT -0.847600 15.9994 0 320 WATR 107 TIP3 H1 HT 0.423800 1.0080 0 321 WATR 107 TIP3 H2 HT 0.423800 1.0080 0 322 WATR 108 TIP3 OH2 OT -0.847600 15.9994 0 323 WATR 108 TIP3 H1 HT 0.423800 1.0080 0 324 WATR 108 TIP3 H2 HT 0.423800 1.0080 0 325 WATR 109 TIP3 OH2 OT -0.847600 15.9994 0 326 WATR 109 TIP3 H1 HT 0.423800 1.0080 0 327 WATR 109 TIP3 H2 HT 0.423800 1.0080 0 328 WATR 110 TIP3 OH2 OT -0.847600 15.9994 0 329 WATR 110 TIP3 H1 HT 0.423800 1.0080 0 330 WATR 110 TIP3 H2 HT 0.423800 1.0080 0 331 WATR 111 TIP3 OH2 OT -0.847600 15.9994 0 332 WATR 111 TIP3 H1 HT 0.423800 1.0080 0 333 WATR 111 TIP3 H2 HT 0.423800 1.0080 0 334 WATR 112 TIP3 OH2 OT -0.847600 15.9994 0 335 WATR 112 TIP3 H1 HT 0.423800 1.0080 0 336 WATR 112 TIP3 H2 HT 0.423800 1.0080 0 337 WATR 113 TIP3 OH2 OT -0.847600 15.9994 0 338 WATR 113 TIP3 H1 HT 0.423800 1.0080 0 339 WATR 113 TIP3 H2 HT 0.423800 1.0080 0 340 WATR 114 TIP3 OH2 OT -0.847600 15.9994 0 341 WATR 114 TIP3 H1 HT 0.423800 1.0080 0 342 WATR 114 TIP3 H2 HT 0.423800 1.0080 0 343 WATR 115 TIP3 OH2 OT -0.847600 15.9994 0 344 WATR 115 TIP3 H1 HT 0.423800 1.0080 0 345 WATR 115 TIP3 H2 HT 0.423800 1.0080 0 346 WATR 116 TIP3 OH2 OT -0.847600 15.9994 0 347 WATR 116 TIP3 H1 HT 0.423800 1.0080 0 348 WATR 116 TIP3 H2 HT 0.423800 1.0080 0 349 WATR 117 TIP3 OH2 OT -0.847600 15.9994 0 350 WATR 117 TIP3 H1 HT 0.423800 1.0080 0 351 WATR 117 TIP3 H2 HT 0.423800 1.0080 0 352 WATR 118 TIP3 OH2 OT -0.847600 15.9994 0 353 WATR 118 TIP3 H1 HT 0.423800 1.0080 0 354 WATR 118 TIP3 H2 HT 0.423800 1.0080 0 355 WATR 119 TIP3 OH2 OT -0.847600 15.9994 0 356 WATR 119 TIP3 H1 HT 0.423800 1.0080 0 357 WATR 119 TIP3 H2 HT 0.423800 1.0080 0 358 WATR 120 TIP3 OH2 OT -0.847600 15.9994 0 359 WATR 120 TIP3 H1 HT 0.423800 1.0080 0 360 WATR 120 TIP3 H2 HT 0.423800 1.0080 0 361 WATR 121 TIP3 OH2 OT -0.847600 15.9994 0 362 WATR 121 TIP3 H1 HT 0.423800 1.0080 0 363 WATR 121 TIP3 H2 HT 0.423800 1.0080 0 364 WATR 122 TIP3 OH2 OT -0.847600 15.9994 0 365 WATR 122 TIP3 H1 HT 0.423800 1.0080 0 366 WATR 122 TIP3 H2 HT 0.423800 1.0080 0 367 WATR 123 TIP3 OH2 OT -0.847600 15.9994 0 368 WATR 123 TIP3 H1 HT 0.423800 1.0080 0 369 WATR 123 TIP3 H2 HT 0.423800 1.0080 0 370 WATR 124 TIP3 OH2 OT -0.847600 15.9994 0 371 WATR 124 TIP3 H1 HT 0.423800 1.0080 0 372 WATR 124 TIP3 H2 HT 0.423800 1.0080 0 373 WATR 125 TIP3 OH2 OT -0.847600 15.9994 0 374 WATR 125 TIP3 H1 HT 0.423800 1.0080 0 375 WATR 125 TIP3 H2 HT 0.423800 1.0080 0 376 WATR 126 TIP3 OH2 OT -0.847600 15.9994 0 377 WATR 126 TIP3 H1 HT 0.423800 1.0080 0 378 WATR 126 TIP3 H2 HT 0.423800 1.0080 0 379 WATR 127 TIP3 OH2 OT -0.847600 15.9994 0 380 WATR 127 TIP3 H1 HT 0.423800 1.0080 0 381 WATR 127 TIP3 H2 HT 0.423800 1.0080 0 382 WATR 128 TIP3 OH2 OT -0.847600 15.9994 0 383 WATR 128 TIP3 H1 HT 0.423800 1.0080 0 384 WATR 128 TIP3 H2 HT 0.423800 1.0080 0 385 WATR 129 TIP3 OH2 OT -0.847600 15.9994 0 386 WATR 129 TIP3 H1 HT 0.423800 1.0080 0 387 WATR 129 TIP3 H2 HT 0.423800 1.0080 0 388 WATR 130 TIP3 OH2 OT -0.847600 15.9994 0 389 WATR 130 TIP3 H1 HT 0.423800 1.0080 0 390 WATR 130 TIP3 H2 HT 0.423800 1.0080 0 391 WATR 131 TIP3 OH2 OT -0.847600 15.9994 0 392 WATR 131 TIP3 H1 HT 0.423800 1.0080 0 393 WATR 131 TIP3 H2 HT 0.423800 1.0080 0 394 WATR 132 TIP3 OH2 OT -0.847600 15.9994 0 395 WATR 132 TIP3 H1 HT 0.423800 1.0080 0 396 WATR 132 TIP3 H2 HT 0.423800 1.0080 0 397 WATR 133 TIP3 OH2 OT -0.847600 15.9994 0 398 WATR 133 TIP3 H1 HT 0.423800 1.0080 0 399 WATR 133 TIP3 H2 HT 0.423800 1.0080 0 400 WATR 134 TIP3 OH2 OT -0.847600 15.9994 0 401 WATR 134 TIP3 H1 HT 0.423800 1.0080 0 402 WATR 134 TIP3 H2 HT 0.423800 1.0080 0 403 WATR 135 TIP3 OH2 OT -0.847600 15.9994 0 404 WATR 135 TIP3 H1 HT 0.423800 1.0080 0 405 WATR 135 TIP3 H2 HT 0.423800 1.0080 0 406 WATR 136 TIP3 OH2 OT -0.847600 15.9994 0 407 WATR 136 TIP3 H1 HT 0.423800 1.0080 0 408 WATR 136 TIP3 H2 HT 0.423800 1.0080 0 409 WATR 137 TIP3 OH2 OT -0.847600 15.9994 0 410 WATR 137 TIP3 H1 HT 0.423800 1.0080 0 411 WATR 137 TIP3 H2 HT 0.423800 1.0080 0 412 WATR 138 TIP3 OH2 OT -0.847600 15.9994 0 413 WATR 138 TIP3 H1 HT 0.423800 1.0080 0 414 WATR 138 TIP3 H2 HT 0.423800 1.0080 0 415 WATR 139 TIP3 OH2 OT -0.847600 15.9994 0 416 WATR 139 TIP3 H1 HT 0.423800 1.0080 0 417 WATR 139 TIP3 H2 HT 0.423800 1.0080 0 418 WATR 140 TIP3 OH2 OT -0.847600 15.9994 0 419 WATR 140 TIP3 H1 HT 0.423800 1.0080 0 420 WATR 140 TIP3 H2 HT 0.423800 1.0080 0 421 WATR 141 TIP3 OH2 OT -0.847600 15.9994 0 422 WATR 141 TIP3 H1 HT 0.423800 1.0080 0 423 WATR 141 TIP3 H2 HT 0.423800 1.0080 0 424 WATR 142 TIP3 OH2 OT -0.847600 15.9994 0 425 WATR 142 TIP3 H1 HT 0.423800 1.0080 0 426 WATR 142 TIP3 H2 HT 0.423800 1.0080 0 427 WATR 143 TIP3 OH2 OT -0.847600 15.9994 0 428 WATR 143 TIP3 H1 HT 0.423800 1.0080 0 429 WATR 143 TIP3 H2 HT 0.423800 1.0080 0 430 WATR 144 TIP3 OH2 OT -0.847600 15.9994 0 431 WATR 144 TIP3 H1 HT 0.423800 1.0080 0 432 WATR 144 TIP3 H2 HT 0.423800 1.0080 0 433 WATR 145 TIP3 OH2 OT -0.847600 15.9994 0 434 WATR 145 TIP3 H1 HT 0.423800 1.0080 0 435 WATR 145 TIP3 H2 HT 0.423800 1.0080 0 436 WATR 146 TIP3 OH2 OT -0.847600 15.9994 0 437 WATR 146 TIP3 H1 HT 0.423800 1.0080 0 438 WATR 146 TIP3 H2 HT 0.423800 1.0080 0 439 WATR 147 TIP3 OH2 OT -0.847600 15.9994 0 440 WATR 147 TIP3 H1 HT 0.423800 1.0080 0 441 WATR 147 TIP3 H2 HT 0.423800 1.0080 0 442 WATR 148 TIP3 OH2 OT -0.847600 15.9994 0 443 WATR 148 TIP3 H1 HT 0.423800 1.0080 0 444 WATR 148 TIP3 H2 HT 0.423800 1.0080 0 445 WATR 149 TIP3 OH2 OT -0.847600 15.9994 0 446 WATR 149 TIP3 H1 HT 0.423800 1.0080 0 447 WATR 149 TIP3 H2 HT 0.423800 1.0080 0 448 WATR 150 TIP3 OH2 OT -0.847600 15.9994 0 449 WATR 150 TIP3 H1 HT 0.423800 1.0080 0 450 WATR 150 TIP3 H2 HT 0.423800 1.0080 0 451 WATR 151 TIP3 OH2 OT -0.847600 15.9994 0 452 WATR 151 TIP3 H1 HT 0.423800 1.0080 0 453 WATR 151 TIP3 H2 HT 0.423800 1.0080 0 454 WATR 152 TIP3 OH2 OT -0.847600 15.9994 0 455 WATR 152 TIP3 H1 HT 0.423800 1.0080 0 456 WATR 152 TIP3 H2 HT 0.423800 1.0080 0 457 WATR 153 TIP3 OH2 OT -0.847600 15.9994 0 458 WATR 153 TIP3 H1 HT 0.423800 1.0080 0 459 WATR 153 TIP3 H2 HT 0.423800 1.0080 0 460 WATR 154 TIP3 OH2 OT -0.847600 15.9994 0 461 WATR 154 TIP3 H1 HT 0.423800 1.0080 0 462 WATR 154 TIP3 H2 HT 0.423800 1.0080 0 463 WATR 155 TIP3 OH2 OT -0.847600 15.9994 0 464 WATR 155 TIP3 H1 HT 0.423800 1.0080 0 465 WATR 155 TIP3 H2 HT 0.423800 1.0080 0 466 WATR 156 TIP3 OH2 OT -0.847600 15.9994 0 467 WATR 156 TIP3 H1 HT 0.423800 1.0080 0 468 WATR 156 TIP3 H2 HT 0.423800 1.0080 0 469 WATR 157 TIP3 OH2 OT -0.847600 15.9994 0 470 WATR 157 TIP3 H1 HT 0.423800 1.0080 0 471 WATR 157 TIP3 H2 HT 0.423800 1.0080 0 472 WATR 158 TIP3 OH2 OT -0.847600 15.9994 0 473 WATR 158 TIP3 H1 HT 0.423800 1.0080 0 474 WATR 158 TIP3 H2 HT 0.423800 1.0080 0 475 WATR 159 TIP3 OH2 OT -0.847600 15.9994 0 476 WATR 159 TIP3 H1 HT 0.423800 1.0080 0 477 WATR 159 TIP3 H2 HT 0.423800 1.0080 0 478 WATR 160 TIP3 OH2 OT -0.847600 15.9994 0 479 WATR 160 TIP3 H1 HT 0.423800 1.0080 0 480 WATR 160 TIP3 H2 HT 0.423800 1.0080 0 481 WATR 161 TIP3 OH2 OT -0.847600 15.9994 0 482 WATR 161 TIP3 H1 HT 0.423800 1.0080 0 483 WATR 161 TIP3 H2 HT 0.423800 1.0080 0 484 WATR 162 TIP3 OH2 OT -0.847600 15.9994 0 485 WATR 162 TIP3 H1 HT 0.423800 1.0080 0 486 WATR 162 TIP3 H2 HT 0.423800 1.0080 0 487 WATR 163 TIP3 OH2 OT -0.847600 15.9994 0 488 WATR 163 TIP3 H1 HT 0.423800 1.0080 0 489 WATR 163 TIP3 H2 HT 0.423800 1.0080 0 490 WATR 164 TIP3 OH2 OT -0.847600 15.9994 0 491 WATR 164 TIP3 H1 HT 0.423800 1.0080 0 492 WATR 164 TIP3 H2 HT 0.423800 1.0080 0 493 WATR 165 TIP3 OH2 OT -0.847600 15.9994 0 494 WATR 165 TIP3 H1 HT 0.423800 1.0080 0 495 WATR 165 TIP3 H2 HT 0.423800 1.0080 0 496 WATR 166 TIP3 OH2 OT -0.847600 15.9994 0 497 WATR 166 TIP3 H1 HT 0.423800 1.0080 0 498 WATR 166 TIP3 H2 HT 0.423800 1.0080 0 499 WATR 167 TIP3 OH2 OT -0.847600 15.9994 0 500 WATR 167 TIP3 H1 HT 0.423800 1.0080 0 501 WATR 167 TIP3 H2 HT 0.423800 1.0080 0 502 WATR 168 TIP3 OH2 OT -0.847600 15.9994 0 503 WATR 168 TIP3 H1 HT 0.423800 1.0080 0 504 WATR 168 TIP3 H2 HT 0.423800 1.0080 0 505 WATR 169 TIP3 OH2 OT -0.847600 15.9994 0 506 WATR 169 TIP3 H1 HT 0.423800 1.0080 0 507 WATR 169 TIP3 H2 HT 0.423800 1.0080 0 508 WATR 170 TIP3 OH2 OT -0.847600 15.9994 0 509 WATR 170 TIP3 H1 HT 0.423800 1.0080 0 510 WATR 170 TIP3 H2 HT 0.423800 1.0080 0 511 WATR 171 TIP3 OH2 OT -0.847600 15.9994 0 512 WATR 171 TIP3 H1 HT 0.423800 1.0080 0 513 WATR 171 TIP3 H2 HT 0.423800 1.0080 0 514 WATR 172 TIP3 OH2 OT -0.847600 15.9994 0 515 WATR 172 TIP3 H1 HT 0.423800 1.0080 0 516 WATR 172 TIP3 H2 HT 0.423800 1.0080 0 517 WATR 173 TIP3 OH2 OT -0.847600 15.9994 0 518 WATR 173 TIP3 H1 HT 0.423800 1.0080 0 519 WATR 173 TIP3 H2 HT 0.423800 1.0080 0 520 WATR 174 TIP3 OH2 OT -0.847600 15.9994 0 521 WATR 174 TIP3 H1 HT 0.423800 1.0080 0 522 WATR 174 TIP3 H2 HT 0.423800 1.0080 0 523 WATR 175 TIP3 OH2 OT -0.847600 15.9994 0 524 WATR 175 TIP3 H1 HT 0.423800 1.0080 0 525 WATR 175 TIP3 H2 HT 0.423800 1.0080 0 526 WATR 176 TIP3 OH2 OT -0.847600 15.9994 0 527 WATR 176 TIP3 H1 HT 0.423800 1.0080 0 528 WATR 176 TIP3 H2 HT 0.423800 1.0080 0 529 WATR 177 TIP3 OH2 OT -0.847600 15.9994 0 530 WATR 177 TIP3 H1 HT 0.423800 1.0080 0 531 WATR 177 TIP3 H2 HT 0.423800 1.0080 0 532 WATR 178 TIP3 OH2 OT -0.847600 15.9994 0 533 WATR 178 TIP3 H1 HT 0.423800 1.0080 0 534 WATR 178 TIP3 H2 HT 0.423800 1.0080 0 535 WATR 179 TIP3 OH2 OT -0.847600 15.9994 0 536 WATR 179 TIP3 H1 HT 0.423800 1.0080 0 537 WATR 179 TIP3 H2 HT 0.423800 1.0080 0 538 WATR 180 TIP3 OH2 OT -0.847600 15.9994 0 539 WATR 180 TIP3 H1 HT 0.423800 1.0080 0 540 WATR 180 TIP3 H2 HT 0.423800 1.0080 0 541 WATR 181 TIP3 OH2 OT -0.847600 15.9994 0 542 WATR 181 TIP3 H1 HT 0.423800 1.0080 0 543 WATR 181 TIP3 H2 HT 0.423800 1.0080 0 544 WATR 182 TIP3 OH2 OT -0.847600 15.9994 0 545 WATR 182 TIP3 H1 HT 0.423800 1.0080 0 546 WATR 182 TIP3 H2 HT 0.423800 1.0080 0 547 WATR 183 TIP3 OH2 OT -0.847600 15.9994 0 548 WATR 183 TIP3 H1 HT 0.423800 1.0080 0 549 WATR 183 TIP3 H2 HT 0.423800 1.0080 0 550 WATR 184 TIP3 OH2 OT -0.847600 15.9994 0 551 WATR 184 TIP3 H1 HT 0.423800 1.0080 0 552 WATR 184 TIP3 H2 HT 0.423800 1.0080 0 553 WATR 185 TIP3 OH2 OT -0.847600 15.9994 0 554 WATR 185 TIP3 H1 HT 0.423800 1.0080 0 555 WATR 185 TIP3 H2 HT 0.423800 1.0080 0 556 WATR 186 TIP3 OH2 OT -0.847600 15.9994 0 557 WATR 186 TIP3 H1 HT 0.423800 1.0080 0 558 WATR 186 TIP3 H2 HT 0.423800 1.0080 0 559 WATR 187 TIP3 OH2 OT -0.847600 15.9994 0 560 WATR 187 TIP3 H1 HT 0.423800 1.0080 0 561 WATR 187 TIP3 H2 HT 0.423800 1.0080 0 562 WATR 188 TIP3 OH2 OT -0.847600 15.9994 0 563 WATR 188 TIP3 H1 HT 0.423800 1.0080 0 564 WATR 188 TIP3 H2 HT 0.423800 1.0080 0 565 WATR 189 TIP3 OH2 OT -0.847600 15.9994 0 566 WATR 189 TIP3 H1 HT 0.423800 1.0080 0 567 WATR 189 TIP3 H2 HT 0.423800 1.0080 0 568 WATR 190 TIP3 OH2 OT -0.847600 15.9994 0 569 WATR 190 TIP3 H1 HT 0.423800 1.0080 0 570 WATR 190 TIP3 H2 HT 0.423800 1.0080 0 571 WATR 191 TIP3 OH2 OT -0.847600 15.9994 0 572 WATR 191 TIP3 H1 HT 0.423800 1.0080 0 573 WATR 191 TIP3 H2 HT 0.423800 1.0080 0 574 WATR 192 TIP3 OH2 OT -0.847600 15.9994 0 575 WATR 192 TIP3 H1 HT 0.423800 1.0080 0 576 WATR 192 TIP3 H2 HT 0.423800 1.0080 0 577 WATR 193 TIP3 OH2 OT -0.847600 15.9994 0 578 WATR 193 TIP3 H1 HT 0.423800 1.0080 0 579 WATR 193 TIP3 H2 HT 0.423800 1.0080 0 580 WATR 194 TIP3 OH2 OT -0.847600 15.9994 0 581 WATR 194 TIP3 H1 HT 0.423800 1.0080 0 582 WATR 194 TIP3 H2 HT 0.423800 1.0080 0 583 WATR 195 TIP3 OH2 OT -0.847600 15.9994 0 584 WATR 195 TIP3 H1 HT 0.423800 1.0080 0 585 WATR 195 TIP3 H2 HT 0.423800 1.0080 0 586 WATR 196 TIP3 OH2 OT -0.847600 15.9994 0 587 WATR 196 TIP3 H1 HT 0.423800 1.0080 0 588 WATR 196 TIP3 H2 HT 0.423800 1.0080 0 589 WATR 197 TIP3 OH2 OT -0.847600 15.9994 0 590 WATR 197 TIP3 H1 HT 0.423800 1.0080 0 591 WATR 197 TIP3 H2 HT 0.423800 1.0080 0 592 WATR 198 TIP3 OH2 OT -0.847600 15.9994 0 593 WATR 198 TIP3 H1 HT 0.423800 1.0080 0 594 WATR 198 TIP3 H2 HT 0.423800 1.0080 0 595 WATR 199 TIP3 OH2 OT -0.847600 15.9994 0 596 WATR 199 TIP3 H1 HT 0.423800 1.0080 0 597 WATR 199 TIP3 H2 HT 0.423800 1.0080 0 598 WATR 200 TIP3 OH2 OT -0.847600 15.9994 0 599 WATR 200 TIP3 H1 HT 0.423800 1.0080 0 600 WATR 200 TIP3 H2 HT 0.423800 1.0080 0 601 WATR 201 TIP3 OH2 OT -0.847600 15.9994 0 602 WATR 201 TIP3 H1 HT 0.423800 1.0080 0 603 WATR 201 TIP3 H2 HT 0.423800 1.0080 0 604 WATR 202 TIP3 OH2 OT -0.847600 15.9994 0 605 WATR 202 TIP3 H1 HT 0.423800 1.0080 0 606 WATR 202 TIP3 H2 HT 0.423800 1.0080 0 607 WATR 203 TIP3 OH2 OT -0.847600 15.9994 0 608 WATR 203 TIP3 H1 HT 0.423800 1.0080 0 609 WATR 203 TIP3 H2 HT 0.423800 1.0080 0 610 WATR 204 TIP3 OH2 OT -0.847600 15.9994 0 611 WATR 204 TIP3 H1 HT 0.423800 1.0080 0 612 WATR 204 TIP3 H2 HT 0.423800 1.0080 0 613 WATR 205 TIP3 OH2 OT -0.847600 15.9994 0 614 WATR 205 TIP3 H1 HT 0.423800 1.0080 0 615 WATR 205 TIP3 H2 HT 0.423800 1.0080 0 616 WATR 206 TIP3 OH2 OT -0.847600 15.9994 0 617 WATR 206 TIP3 H1 HT 0.423800 1.0080 0 618 WATR 206 TIP3 H2 HT 0.423800 1.0080 0 619 WATR 207 TIP3 OH2 OT -0.847600 15.9994 0 620 WATR 207 TIP3 H1 HT 0.423800 1.0080 0 621 WATR 207 TIP3 H2 HT 0.423800 1.0080 0 622 WATR 208 TIP3 OH2 OT -0.847600 15.9994 0 623 WATR 208 TIP3 H1 HT 0.423800 1.0080 0 624 WATR 208 TIP3 H2 HT 0.423800 1.0080 0 625 WATR 209 TIP3 OH2 OT -0.847600 15.9994 0 626 WATR 209 TIP3 H1 HT 0.423800 1.0080 0 627 WATR 209 TIP3 H2 HT 0.423800 1.0080 0 628 WATR 210 TIP3 OH2 OT -0.847600 15.9994 0 629 WATR 210 TIP3 H1 HT 0.423800 1.0080 0 630 WATR 210 TIP3 H2 HT 0.423800 1.0080 0 631 WATR 211 TIP3 OH2 OT -0.847600 15.9994 0 632 WATR 211 TIP3 H1 HT 0.423800 1.0080 0 633 WATR 211 TIP3 H2 HT 0.423800 1.0080 0 634 WATR 212 TIP3 OH2 OT -0.847600 15.9994 0 635 WATR 212 TIP3 H1 HT 0.423800 1.0080 0 636 WATR 212 TIP3 H2 HT 0.423800 1.0080 0 637 WATR 213 TIP3 OH2 OT -0.847600 15.9994 0 638 WATR 213 TIP3 H1 HT 0.423800 1.0080 0 639 WATR 213 TIP3 H2 HT 0.423800 1.0080 0 640 WATR 214 TIP3 OH2 OT -0.847600 15.9994 0 641 WATR 214 TIP3 H1 HT 0.423800 1.0080 0 642 WATR 214 TIP3 H2 HT 0.423800 1.0080 0 643 WATR 215 TIP3 OH2 OT -0.847600 15.9994 0 644 WATR 215 TIP3 H1 HT 0.423800 1.0080 0 645 WATR 215 TIP3 H2 HT 0.423800 1.0080 0 646 WATR 216 TIP3 OH2 OT -0.847600 15.9994 0 647 WATR 216 TIP3 H1 HT 0.423800 1.0080 0 648 WATR 216 TIP3 H2 HT 0.423800 1.0080 0 432 !NBOND: bonds 1 2 1 3 4 5 4 6 7 8 7 9 10 11 10 12 13 14 13 15 16 17 16 18 19 20 19 21 22 23 22 24 25 26 25 27 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 39 40 41 40 42 43 44 43 45 46 47 46 48 49 50 49 51 52 53 52 54 55 56 55 57 58 59 58 60 61 62 61 63 64 65 64 66 67 68 67 69 70 71 70 72 73 74 73 75 76 77 76 78 79 80 79 81 82 83 82 84 85 86 85 87 88 89 88 90 91 92 91 93 94 95 94 96 97 98 97 99 100 101 100 102 103 104 103 105 106 107 106 108 109 110 109 111 112 113 112 114 115 116 115 117 118 119 118 120 121 122 121 123 124 125 124 126 127 128 127 129 130 131 130 132 133 134 133 135 136 137 136 138 139 140 139 141 142 143 142 144 145 146 145 147 148 149 148 150 151 152 151 153 154 155 154 156 157 158 157 159 160 161 160 162 163 164 163 165 166 167 166 168 169 170 169 171 172 173 172 174 175 176 175 177 178 179 178 180 181 182 181 183 184 185 184 186 187 188 187 189 190 191 190 192 193 194 193 195 196 197 196 198 199 200 199 201 202 203 202 204 205 206 205 207 208 209 208 210 211 212 211 213 214 215 214 216 217 218 217 219 220 221 220 222 223 224 223 225 226 227 226 228 229 230 229 231 232 233 232 234 235 236 235 237 238 239 238 240 241 242 241 243 244 245 244 246 247 248 247 249 250 251 250 252 253 254 253 255 256 257 256 258 259 260 259 261 262 263 262 264 265 266 265 267 268 269 268 270 271 272 271 273 274 275 274 276 277 278 277 279 280 281 280 282 283 284 283 285 286 287 286 288 289 290 289 291 292 293 292 294 295 296 295 297 298 299 298 300 301 302 301 303 304 305 304 306 307 308 307 309 310 311 310 312 313 314 313 315 316 317 316 318 319 320 319 321 322 323 322 324 325 326 325 327 328 329 328 330 331 332 331 333 334 335 334 336 337 338 337 339 340 341 340 342 343 344 343 345 346 347 346 348 349 350 349 351 352 353 352 354 355 356 355 357 358 359 358 360 361 362 361 363 364 365 364 366 367 368 367 369 370 371 370 372 373 374 373 375 376 377 376 378 379 380 379 381 382 383 382 384 385 386 385 387 388 389 388 390 391 392 391 393 394 395 394 396 397 398 397 399 400 401 400 402 403 404 403 405 406 407 406 408 409 410 409 411 412 413 412 414 415 416 415 417 418 419 418 420 421 422 421 423 424 425 424 426 427 428 427 429 430 431 430 432 433 434 433 435 436 437 436 438 439 440 439 441 442 443 442 444 445 446 445 447 448 449 448 450 451 452 451 453 454 455 454 456 457 458 457 459 460 461 460 462 463 464 463 465 466 467 466 468 469 470 469 471 472 473 472 474 475 476 475 477 478 479 478 480 481 482 481 483 484 485 484 486 487 488 487 489 490 491 490 492 493 494 493 495 496 497 496 498 499 500 499 501 502 503 502 504 505 506 505 507 508 509 508 510 511 512 511 513 514 515 514 516 517 518 517 519 520 521 520 522 523 524 523 525 526 527 526 528 529 530 529 531 532 533 532 534 535 536 535 537 538 539 538 540 541 542 541 543 544 545 544 546 547 548 547 549 550 551 550 552 553 554 553 555 556 557 556 558 559 560 559 561 562 563 562 564 565 566 565 567 568 569 568 570 571 572 571 573 574 575 574 576 577 578 577 579 580 581 580 582 583 584 583 585 586 587 586 588 589 590 589 591 592 593 592 594 595 596 595 597 598 599 598 600 601 602 601 603 604 605 604 606 607 608 607 609 610 611 610 612 613 614 613 615 616 617 616 618 619 620 619 621 622 623 622 624 625 626 625 627 628 629 628 630 631 632 631 633 634 635 634 636 637 638 637 639 640 641 640 642 643 644 643 645 646 647 646 648 216 !NTHETA: angles 2 1 3 5 4 6 8 7 9 11 10 12 14 13 15 17 16 18 20 19 21 23 22 24 26 25 27 29 28 30 32 31 33 35 34 36 38 37 39 41 40 42 44 43 45 47 46 48 50 49 51 53 52 54 56 55 57 59 58 60 62 61 63 65 64 66 68 67 69 71 70 72 74 73 75 77 76 78 80 79 81 83 82 84 86 85 87 89 88 90 92 91 93 95 94 96 98 97 99 101 100 102 104 103 105 107 106 108 110 109 111 113 112 114 116 115 117 119 118 120 122 121 123 125 124 126 128 127 129 131 130 132 134 133 135 137 136 138 140 139 141 143 142 144 146 145 147 149 148 150 152 151 153 155 154 156 158 157 159 161 160 162 164 163 165 167 166 168 170 169 171 173 172 174 176 175 177 179 178 180 182 181 183 185 184 186 188 187 189 191 190 192 194 193 195 197 196 198 200 199 201 203 202 204 206 205 207 209 208 210 212 211 213 215 214 216 218 217 219 221 220 222 224 223 225 227 226 228 230 229 231 233 232 234 236 235 237 239 238 240 242 241 243 245 244 246 248 247 249 251 250 252 254 253 255 257 256 258 260 259 261 263 262 264 266 265 267 269 268 270 272 271 273 275 274 276 278 277 279 281 280 282 284 283 285 287 286 288 290 289 291 293 292 294 296 295 297 299 298 300 302 301 303 305 304 306 308 307 309 311 310 312 314 313 315 317 316 318 320 319 321 323 322 324 326 325 327 329 328 330 332 331 333 335 334 336 338 337 339 341 340 342 344 343 345 347 346 348 350 349 351 353 352 354 356 355 357 359 358 360 362 361 363 365 364 366 368 367 369 371 370 372 374 373 375 377 376 378 380 379 381 383 382 384 386 385 387 389 388 390 392 391 393 395 394 396 398 397 399 401 400 402 404 403 405 407 406 408 410 409 411 413 412 414 416 415 417 419 418 420 422 421 423 425 424 426 428 427 429 431 430 432 434 433 435 437 436 438 440 439 441 443 442 444 446 445 447 449 448 450 452 451 453 455 454 456 458 457 459 461 460 462 464 463 465 467 466 468 470 469 471 473 472 474 476 475 477 479 478 480 482 481 483 485 484 486 488 487 489 491 490 492 494 493 495 497 496 498 500 499 501 503 502 504 506 505 507 509 508 510 512 511 513 515 514 516 518 517 519 521 520 522 524 523 525 527 526 528 530 529 531 533 532 534 536 535 537 539 538 540 542 541 543 545 544 546 548 547 549 551 550 552 554 553 555 557 556 558 560 559 561 563 562 564 566 565 567 569 568 570 572 571 573 575 574 576 578 577 579 581 580 582 584 583 585 587 586 588 590 589 591 593 592 594 596 595 597 599 598 600 602 601 603 605 604 606 608 607 609 611 610 612 614 613 615 617 616 618 620 619 621 623 622 624 626 625 627 629 628 630 632 631 633 635 634 636 638 637 639 641 640 642 644 643 645 647 646 648 0 !NPHI: dihedrals 0 !NIMPHI: impropers 0 !NDON: donors 0 !NACC: acceptors 0 !NNB 0 0 !NGRP