****** Change basis of Sgroup ******** -INDIGO-01000000002D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 422 344 11 0 0 M V30 BEGIN ATOM M V30 1 C 17.148 -12.6449 0.0 0 M V30 2 C 17.7896 -13.1664 0.0 0 CFG=3 M V30 3 C 17.6586 -13.9827 0.0 0 CFG=2 M V30 4 C 16.8862 -14.2776 0.0 0 CFG=2 M V30 5 N 16.2447 -13.756 0.0 0 MASS=14 M V30 6 C 16.3756 -12.9396 0.0 0 CFG=1 M V30 7 C 15.734 -12.4181 0.0 0 M V30 8 O 16.7553 -15.0939 0.0 0 M V30 9 C 18.3002 -14.5043 0.0 0 M V30 10 C 18.1692 -15.3207 0.0 0 M V30 11 C 19.0726 -14.2095 0.0 0 M V30 12 C 17.2789 -11.8285 0.0 0 M V30 13 C 18.562 -12.8716 0.0 0 M V30 14 N 15.4722 -14.0508 0.0 0 MASS=15 M V30 15 C 15.3413 -14.8672 0.0 0 MASS=14 M V30 16 C 14.5689 -15.162 0.0 0 CFG=1 M V30 17 C 14.438 -15.9783 0.0 0 CFG=1 M V30 18 C 15.0795 -16.4999 0.0 0 M V30 19 C 14.9486 -17.3162 0.0 0 M V30 20 C 15.5902 -17.8378 0.0 0 CHG=-1 M V30 21 C 14.1761 -17.6111 0.0 0 CHG=1 M V30 22 C 15.8519 -16.2051 0.0 0 RAD=3 MASS=13 M V30 23 C 13.6655 -16.2731 0.0 0 RAD=2 M V30 24 C 13.9274 -14.6405 0.0 0 RAD=1 M V30 25 C 15.9829 -15.3888 0.0 0 M V30 26 C 19.2035 -13.3931 0.0 0 M V30 27 C 25.0307 -10.4954 0.0 0 M V30 28 SDF 24.6174 -11.2115 0.0 0 M V30 29 C 25.0307 -11.9275 0.0 0 M V30 30 SDF 23.7906 -11.2115 0.0 0 M V30 31 C 18.6929 -12.0553 0.0 0 M V30 32 C 19.4653 -11.7605 0.0 0 ATTCHPT=1 M V30 33 C 19.5963 -10.9441 0.0 0 MASS=11 M V30 34 R# 20.3687 -10.6493 0.0 0 RGROUPS=(1 2) M V30 35 C 21.1411 -10.3544 0.0 0 MASS=15 M V30 36 R# 21.272 -9.5381 0.0 0 RGROUPS=(1 1) M V30 37 R# 21.7827 -10.876 0.0 0 RGROUPS=(1 5) M V30 38 C 18.9547 -10.4225 0.0 0 MASS=10 M V30 39 C 14.9616 -12.7129 0.0 0 CFG=2 M V30 40 P 15.8649 -11.6018 0.0 0 M V30 41 N 14.1892 -13.0077 0.0 0 M V30 42 C 14.6668 -11.9405 0.0 0 M V30 43 O 15.2564 -13.4854 0.0 0 M V30 44 C 18.8108 -15.8422 0.0 0 M V30 45 C 17.3968 -15.6155 0.0 0 M V30 46 C 19.5833 -15.5474 0.0 0 M V30 47 C 18.6799 -16.6586 0.0 0 M V30 48 C 29.7552 -10.4403 0.0 0 M V30 49 C 29.3418 -9.7244 0.0 0 M V30 50 C 28.9284 -9.0083 0.0 0 M V30 51 C 28.1017 -9.0083 0.0 0 M V30 52 C 29.7552 -11.8724 0.0 0 M V30 53 C 29.3418 -12.5884 0.0 0 M V30 54 C 28.9284 -13.3044 0.0 0 M V30 55 C 29.3418 -11.1564 0.0 0 M V30 56 C 29.3418 -14.0204 0.0 0 M V30 57 C 28.5151 -11.1564 0.0 0 M V30 58 C 27.6883 -11.1564 0.0 0 M V30 59 C 27.2749 -10.4403 0.0 0 M V30 60 O 27.2749 -11.8724 0.0 0 M V30 61 C 34.0663 -11.2115 0.0 0 M V30 62 C 33.2395 -11.2115 0.0 0 M V30 63 C 32.4128 -11.2115 0.0 0 M V30 64 O 31.9994 -11.9275 0.0 0 M V30 65 C 31.9994 -10.4954 0.0 0 M V30 66 C 34.4797 -10.4954 0.0 0 M V30 67 S 34.4797 -11.9275 0.0 0 M V30 68 C 15.055 -20.9466 0.0 0 M V30 69 C 14.2282 -20.9466 0.0 0 M V30 70 C 13.4014 -20.9466 0.0 0 M V30 71 O 12.988 -21.6626 0.0 0 M V30 72 C 15.4683 -20.2305 0.0 0 M V30 73 S 15.4683 -21.6626 0.0 0 M V30 74 C 19.0264 -21.36 0.0 0 M V30 75 C 19.7424 -21.7734 0.0 0 M V30 76 C 20.4584 -21.36 0.0 0 M V30 77 C 20.4584 -20.5332 0.0 0 M V30 78 C 19.7424 -20.1198 0.0 0 M V30 79 C 19.0264 -20.5332 0.0 0 M V30 80 N 21.2447 -21.6155 0.0 0 CHG=1 M V30 81 C 21.7307 -20.9466 0.0 0 M V30 82 N 21.2447 -20.2777 0.0 0 M V30 83 C 17.5944 -21.36 0.0 0 M V30 84 C 18.3104 -21.7734 0.0 0 M V30 85 C 18.3104 -20.1198 0.0 0 M V30 86 C 17.5944 -20.5332 0.0 0 M V30 87 C 21.5002 -19.4914 0.0 0 M V30 88 C 21.5002 -22.4018 0.0 0 M V30 89 O 24.5256 -20.4983 0.0 0 CHG=1 M V30 90 C 25.1945 -20.9843 0.0 0 M V30 91 C 24.939 -21.7706 0.0 0 M V30 92 C 24.1122 -21.7706 0.0 0 M V30 93 C 23.8567 -20.9843 0.0 0 M V30 94 C 26.383 -13.3579 0.0 0 M V30 95 C 27.099 -13.7713 0.0 0 M V30 96 C 27.099 -14.598 0.0 0 M V30 97 O 26.383 -15.0114 0.0 0 M V30 98 B 25.6669 -14.598 0.0 0 M V30 99 C 25.6669 -13.7713 0.0 0 M V30 100 C 24.5256 -19.6715 0.0 0 M V30 101 C 17.9075 -16.9534 0.0 0 M V30 102 C 17.2659 -16.4318 0.0 0 M V30 103 C 29.7304 -16.197 0.0 0 M V30 104 C 30.5407 -16.3613 0.0 0 M V30 105 C 31.2264 -16.8232 0.0 0 M V30 106 C 31.6832 -17.5123 0.0 0 M V30 107 C 31.8416 -18.3238 0.0 0 M V30 108 C 31.3797 -19.0095 0.0 0 M V30 109 C 31.2154 -19.8198 0.0 0 M V30 110 C 30.5263 -20.2766 0.0 0 M V30 111 C 29.7148 -20.4349 0.0 0 M V30 112 C 29.0291 -19.9731 0.0 0 M V30 113 C 28.2188 -19.8088 0.0 0 M V30 114 C 27.7619 -19.1197 0.0 0 M V30 115 C 27.6036 -18.3082 0.0 0 M V30 116 C 28.0655 -17.6224 0.0 0 M V30 117 C 28.2298 -16.8122 0.0 0 M V30 118 C 28.9189 -16.3553 0.0 0 M V30 119 S 33.318 -15.9056 0.0 0 M V30 120 C 34.0339 -15.4922 0.0 0 M V30 121 N 34.75 -15.9056 0.0 0 M V30 122 C 34.75 -16.7324 0.0 0 M V30 123 C 34.0339 -17.1458 0.0 0 M V30 124 C 33.318 -16.7324 0.0 0 M V30 125 C 34.0339 -14.6654 0.0 0 M V30 126 C 34.0339 -13.8386 0.0 0 M V30 127 C 34.0339 -13.0119 0.0 0 M V30 128 C 13.4036 -8.5831 0.0 0 M V30 129 C 12.8362 -9.1806 0.0 0 M V30 130 C 13.1275 -9.9617 0.0 0 M V30 131 C 13.9267 -9.9617 0.0 0 M V30 132 C 14.6673 -9.823 0.0 0 M V30 133 C 14.236 -9.1096 0.0 0 M V30 134 C 14.9813 -8.5971 0.0 0 M V30 135 C 15.3695 -10.2415 0.0 0 M V30 136 C 15.9762 -9.6667 0.0 0 M V30 137 C 15.8055 -8.8491 0.0 0 M V30 138 C 13.818 -10.7901 0.0 0 M V30 139 C 14.4462 -11.3889 0.0 0 M V30 140 C 15.2234 -11.0802 0.0 0 M V30 141 C 12.3587 -9.9019 0.0 0 M V30 142 C 12.1054 -10.7072 0.0 0 M V30 143 C 12.9843 -10.7901 0.0 0 M V30 144 C 12.273 -8.5175 0.0 0 M V30 145 C 11.8528 -9.0489 0.0 0 M V30 146 C 11.5902 -9.7105 0.0 0 M V30 147 C 13.004 -7.3741 0.0 0 M V30 148 C 12.6051 -7.902 0.0 0 M V30 149 C 13.7412 -7.9055 0.0 0 M V30 150 C 14.1723 -7.3751 0.0 0 M V30 151 C 14.9813 -7.7465 0.0 0 M V30 152 C 11.8442 -7.2747 0.0 0 M V30 153 C 11.5548 -8.0131 0.0 0 M V30 154 C 11.3125 -8.6869 0.0 0 M V30 155 C 10.8884 -9.2606 0.0 0 M V30 156 C 10.5159 -9.9408 0.0 0 M V30 157 C 11.2695 -10.4075 0.0 0 M V30 158 C 10.8887 -11.125 0.0 0 M V30 159 C 11.6962 -11.4526 0.0 0 M V30 160 C 10.1197 -10.6722 0.0 0 M V30 161 C 9.7217 -11.4156 0.0 0 M V30 162 C 10.4488 -11.8391 0.0 0 M V30 163 C 10.3365 -8.6486 0.0 0 M V30 164 C 9.8317 -9.3388 0.0 0 M V30 165 C 9.532 -10.0754 0.0 0 M V30 166 C 10.754 -7.8312 0.0 0 M V30 167 C 9.9911 -7.9344 0.0 0 M V30 168 C 11.1847 -6.1769 0.0 0 M V30 169 C 10.9787 -7.0025 0.0 0 M V30 170 C 11.9596 -6.3896 0.0 0 M V30 171 C 12.6983 -6.0202 0.0 0 M V30 172 C 13.3338 -6.5358 0.0 0 M V30 173 C 13.9502 -6.2878 0.0 0 M V30 174 C 14.4057 -6.6719 0.0 0 M V30 175 C 10.2937 -6.4588 0.0 0 M V30 176 C 9.4976 -6.7343 0.0 0 M V30 177 C 9.3159 -7.5703 0.0 0 M V30 178 C 8.7916 -8.2269 0.0 0 M V30 179 C 8.9902 -9.0874 0.0 0 M V30 180 C 8.1803 -8.8586 0.0 0 M V30 181 C 7.949 -9.6426 0.0 0 M V30 182 C 8.7454 -9.9361 0.0 0 M V30 183 C 8.4303 -10.7386 0.0 0 M V30 184 C 8.8792 -11.4156 0.0 0 M V30 185 C 19.2645 -17.2432 0.0 0 M V30 186 P 19.0505 -18.0418 0.0 0 CHG=-2 M V30 187 P 20.0913 -17.2432 0.0 0 CHG=2 M V30 188 W 22.5846 -15.6997 0.0 0 CHG=5 M V30 189 W 24.1201 -15.6111 0.0 0 CHG=-5 M V30 190 C 24.9173 -17.8553 0.0 0 M V30 191 C 24.0905 -17.8553 0.0 0 M V30 192 C 23.2637 -17.8553 0.0 0 M V30 193 O 22.8503 -18.5713 0.0 0 M V30 194 C 22.8503 -17.1392 0.0 0 M V30 195 C 25.3307 -17.1392 0.0 0 M V30 196 S 25.3307 -18.5713 0.0 0 M V30 197 Ag 51.912 -25.5029 0.0 0 M V30 198 T 40.1825 -10.4037 0.0 0 M V30 199 Ar 50.1716 -13.0836 0.0 0 M V30 200 Xe 50.1131 -15.6241 0.0 0 M V30 201 Mn 44.3999 -18.492 0.0 0 M V30 202 Zn 50.1365 -22.6918 0.0 0 M V30 203 Cu 50.1373 -26.8517 0.0 0 M V30 204 B 40.1867 -11.7274 0.0 0 M V30 205 Kr 50.1524 -14.3538 0.0 0 M V30 206 Pd 50.0956 -19.7864 0.0 0 M V30 207 Rn 50.1048 -17.0003 0.0 0 M V30 208 Pt 50.1248 -21.2687 0.0 0 M V30 209 Cd 50.1407 -24.0916 0.0 0 M V30 210 H 36.1797 -10.4555 0.0 0 M V30 211 Li 36.1906 -11.6772 0.0 0 M V30 212 Na 36.178 -13.0845 0.0 0 M V30 213 K 36.178 -14.3413 0.0 0 M V30 214 Rb 36.1488 -15.6233 0.0 0 M V30 215 Cs 36.1154 -17.0054 0.0 0 M V30 216 Sc 36.1196 -18.5253 0.0 0 M V30 217 Y 36.1154 -19.7864 0.0 0 M V30 218 La 36.1196 -21.2437 0.0 0 M V30 219 Ce 36.1028 -22.6802 0.0 0 M V30 220 Tb 36.1113 -24.0623 0.0 0 M V30 221 Th 36.0862 -25.5697 0.0 0 M V30 222 Bk 36.0862 -26.956 0.0 0 M V30 223 D 38.2868 -10.4371 0.0 0 M V30 224 Be 38.2868 -11.7065 0.0 0 M V30 225 Mg 38.2534 -13.1053 0.0 0 M V30 226 Ca 38.2158 -14.3205 0.0 0 M V30 227 Sr 38.2199 -15.6191 0.0 0 M V30 228 Ba 38.2199 -17.0346 0.0 0 M V30 229 Ti 38.2366 -18.5212 0.0 0 M V30 230 Zr 38.2074 -19.8198 0.0 0 M V30 231 Hf 38.2158 -21.2437 0.0 0 M V30 232 Pr 38.2158 -22.7053 0.0 0 M V30 233 Dy 38.1782 -24.0665 0.0 0 M V30 234 Pa 38.1657 -25.5447 0.0 0 M V30 235 Cf 38.1573 -26.9435 0.0 0 M V30 236 He 50.2042 -10.4161 0.0 0 M V30 237 Ne 50.1749 -11.6864 0.0 0 M V30 238 Al 40.1867 -13.0928 0.0 0 M V30 239 Ga 40.1867 -14.3623 0.0 0 M V30 240 In 40.1575 -15.6358 0.0 0 M V30 241 Tl 40.1867 -17.0388 0.0 0 M V30 242 V 40.1909 -18.5212 0.0 0 M V30 243 Nb 40.1909 -19.8198 0.0 0 M V30 244 Ta 40.1909 -21.2437 0.0 0 M V30 245 Nd 40.1909 -22.7053 0.0 0 M V30 246 Ho 40.1909 -24.0582 0.0 0 M V30 247 U 40.2034 -25.5238 0.0 0 M V30 248 Es 40.17 -26.9269 0.0 0 M V30 249 Fr 42.3037 -10.412 0.0 0 M V30 250 C 42.2912 -11.7148 0.0 0 M V30 251 Si 42.2912 -13.0803 0.0 0 M V30 252 Ge 42.2621 -14.3455 0.0 0 M V30 253 Sn 42.2912 -15.6233 0.0 0 M V30 254 Pb 42.2912 -17.0388 0.0 0 M V30 255 Cr 42.2661 -18.492 0.0 0 M V30 256 Mo 42.2746 -19.8282 0.0 0 M V30 257 W 42.3413 -21.273 0.0 0 M V30 258 Pm 42.333 -22.676 0.0 0 M V30 259 Er 42.3664 -24.0457 0.0 0 M V30 260 Np 42.3706 -25.5655 0.0 0 M V30 261 Fm 42.333 -26.956 0.0 0 M V30 262 Ra 44.3165 -10.4078 0.0 0 M V30 263 N 44.3415 -11.6856 0.0 0 M V30 264 P 44.3582 -13.0803 0.0 0 M V30 265 As 44.3415 -14.3497 0.0 0 M V30 266 Sb 44.3666 -15.6024 0.0 0 M V30 267 Bi 44.3707 -17.0388 0.0 0 M V30 268 Fe 46.4043 -18.4627 0.0 0 M V30 269 Tc 44.425 -19.8323 0.0 0 M V30 270 Re 44.3958 -21.2396 0.0 0 M V30 271 Sm 44.3916 -22.6968 0.0 0 M V30 272 Tm 44.3999 -24.0582 0.0 0 M V30 273 Pu 44.4292 -25.5655 0.0 0 M V30 274 Md 44.4501 -26.9352 0.0 0 M V30 275 Ac 46.4001 -10.412 0.0 0 M V30 276 O 46.4085 -11.6856 0.0 0 M V30 277 S 46.4168 -13.0803 0.0 0 M V30 278 Se 46.4376 -14.3497 0.0 0 M V30 279 Te 46.4085 -15.6233 0.0 0 M V30 280 Po 46.4376 -17.0305 0.0 0 M V30 281 Ni 50.1373 -18.4837 0.0 0 M V30 282 Ru 46.4293 -19.8491 0.0 0 M V30 283 Os 46.4293 -21.2396 0.0 0 M V30 284 Eu 46.4627 -22.6968 0.0 0 M V30 285 Yb 46.4837 -24.0164 0.0 0 M V30 286 Am 46.4711 -25.5363 0.0 0 M V30 287 No 46.5087 -26.9435 0.0 0 M V30 288 Rf 48.2749 -10.4455 0.0 0 M V30 289 F 48.3001 -11.6689 0.0 0 M V30 290 Cl 48.3001 -13.1512 0.0 0 M V30 291 Br 48.2791 -14.3497 0.0 0 M V30 292 I 48.3209 -15.6108 0.0 0 M V30 293 At 48.3001 -17.0013 0.0 0 M V30 294 Co 48.3001 -18.4627 0.0 0 M V30 295 Rh 48.3543 -19.8198 0.0 0 M V30 296 Ir 48.3835 -21.2687 0.0 0 M V30 297 Gd 48.3777 -22.6976 0.0 0 M V30 298 Lu 48.4003 -23.9913 0.0 0 M V30 299 Cm 48.3668 -25.5372 0.0 0 M V30 300 Lr 48.3961 -26.9243 0.0 0 M V30 301 Hg 50.1516 -25.5037 0.0 0 M V30 302 Au 51.9078 -26.9227 0.0 0 M V30 303 C 8.5293 -13.9576 0.0 0 M V30 304 C 9.2453 -13.5442 0.0 0 M V30 305 C 9.9613 -13.9576 0.0 0 M V30 306 C 10.6773 -13.5442 0.0 0 M V30 307 C 11.3933 -13.9576 0.0 0 M V30 308 C 12.1093 -13.5442 0.0 0 M V30 309 N 12.8254 -13.9576 0.0 0 M V30 310 C 9.9613 -14.7843 0.0 0 M V30 311 C 9.2453 -15.1977 0.0 0 M V30 312 C 10.5459 -15.3689 0.0 0 M V30 313 C 9.2453 -16.0245 0.0 0 M V30 314 C 9.8299 -16.6091 0.0 0 M V30 315 N 10.5459 -16.1957 0.0 0 M V30 316 N 7.8132 -13.5442 0.0 0 M V30 317 C 8.5293 -14.7843 0.0 0 M V30 318 C 9.2453 -12.7174 0.0 0 M V30 319 C 10.6773 -12.7174 0.0 0 M V30 320 N 11.3933 -14.7843 0.0 0 M V30 321 C 7.8133 -15.1977 0.0 0 M V30 322 C 7.8133 -16.0245 0.0 0 M V30 323 C 8.5293 -16.4379 0.0 0 M V30 324 C 8.5293 -17.2647 0.0 0 M V30 325 C 7.8133 -17.678 0.0 0 M V30 326 C 7.0973 -17.2647 0.0 0 M V30 327 C 6.3812 -17.678 0.0 0 M V30 328 C 5.6652 -17.2647 0.0 0 M V30 329 C 4.9492 -17.678 0.0 0 M V30 330 C 4.2332 -17.2647 0.0 0 M V30 331 C 4.2332 -16.4379 0.0 0 M V30 332 C 3.5172 -16.0245 0.0 0 M V30 333 C 3.5172 -15.1977 0.0 0 M V30 334 C 4.2332 -14.7843 0.0 0 M V30 335 C 4.2332 -13.9576 0.0 0 M V30 336 C 4.9492 -13.5442 0.0 0 M V30 337 C 4.9492 -12.7174 0.0 0 M V30 338 C 4.2332 -12.304 0.0 0 M V30 339 C 3.5172 -12.7174 0.0 0 M V30 340 C 3.5172 -13.5442 0.0 0 M V30 341 C 2.8012 -13.9576 0.0 0 M V30 342 C 2.0852 -13.5442 0.0 0 M V30 343 C 1.3692 -13.9576 0.0 0 M V30 344 C 1.3692 -14.7843 0.0 0 M V30 345 C 0.6532 -15.1977 0.0 0 M V30 346 C 0.6532 -16.0245 0.0 0 M V30 347 C 1.3692 -16.4379 0.0 0 M V30 348 C 1.3692 -17.2647 0.0 0 M V30 349 C 0.6532 -17.678 0.0 0 M V30 350 C 0.6532 -18.5048 0.0 0 M V30 351 C 1.3692 -18.9182 0.0 0 M V30 352 C 1.3692 -19.745 0.0 0 M V30 353 C 2.0852 -20.1584 0.0 0 M V30 354 C 2.0852 -20.9851 0.0 0 M V30 355 C 2.8012 -21.3985 0.0 0 M V30 356 C 3.5172 -20.9851 0.0 0 M V30 357 C 4.2332 -21.3985 0.0 0 M V30 358 C 4.9492 -20.9851 0.0 0 M V30 359 C 5.6652 -21.3985 0.0 0 M V30 360 C 6.3812 -20.9851 0.0 0 M V30 361 C 7.0973 -21.3985 0.0 0 M V30 362 C 7.8133 -20.9851 0.0 0 M V30 363 C 8.5293 -21.3985 0.0 0 M V30 364 C 9.2453 -20.9851 0.0 0 M V30 365 C 9.9613 -21.3985 0.0 0 M V30 366 C 10.6773 -20.9851 0.0 0 M V30 367 C 11.3933 -21.3985 0.0 0 M V30 368 C 12.1093 -20.9851 0.0 0 M V30 369 C 12.1093 -20.1584 0.0 0 M V30 370 C 12.8253 -19.745 0.0 0 M V30 371 C 12.8727 -20.4034 0.0 0 M V30 372 C 4.2332 -21.3985 0.0 0 M V30 373 C 3.5172 -20.9851 0.0 0 M V30 374 C 4.9492 -20.9851 0.0 0 M V30 375 C 7.0973 -21.3985 0.0 0 M V30 376 C 6.3812 -20.9851 0.0 0 M V30 377 C 7.8133 -20.9851 0.0 0 M V30 378 C 7.0973 -21.3985 0.0 0 M V30 379 C 6.3812 -20.9851 0.0 0 M V30 380 C 7.8133 -20.9851 0.0 0 M V30 381 C 7.0973 -21.3985 0.0 0 M V30 382 C 6.3812 -20.9851 0.0 0 M V30 383 C 7.8133 -20.9851 0.0 0 M V30 384 C 7.0973 -21.3985 0.0 0 M V30 385 C 6.3812 -20.9851 0.0 0 M V30 386 C 7.8133 -20.9851 0.0 0 M V30 387 C 9.9613 -21.3985 0.0 0 M V30 388 C 9.2453 -20.9851 0.0 0 M V30 389 C 10.6773 -20.9851 0.0 0 M V30 390 C 11.3933 -21.3985 0.0 0 M V30 391 C 9.9613 -21.3985 0.0 0 M V30 392 C 9.2453 -20.9851 0.0 0 M V30 393 C 10.6773 -20.9851 0.0 0 M V30 394 C 11.3933 -21.3985 0.0 0 M V30 395 C 9.9613 -21.3985 0.0 0 M V30 396 C 9.2453 -20.9851 0.0 0 M V30 397 C 10.6773 -20.9851 0.0 0 M V30 398 C 11.3933 -21.3985 0.0 0 M V30 399 C 9.9613 -21.3985 0.0 0 M V30 400 C 9.2453 -20.9851 0.0 0 M V30 401 C 10.6773 -20.9851 0.0 0 M V30 402 C 11.3933 -21.3985 0.0 0 M V30 403 C 9.9613 -21.3985 0.0 0 M V30 404 C 9.2453 -20.9851 0.0 0 M V30 405 C 10.6773 -20.9851 0.0 0 M V30 406 C 11.3933 -21.3985 0.0 0 M V30 407 C 9.9613 -21.3985 0.0 0 M V30 408 C 9.2453 -20.9851 0.0 0 M V30 409 C 10.6773 -20.9851 0.0 0 M V30 410 C 11.3933 -21.3985 0.0 0 M V30 411 C 9.9613 -21.3985 0.0 0 M V30 412 C 9.2453 -20.9851 0.0 0 M V30 413 C 10.6773 -20.9851 0.0 0 M V30 414 C 11.3933 -21.3985 0.0 0 M V30 415 C 9.9613 -21.3985 0.0 0 M V30 416 C 9.2453 -20.9851 0.0 0 M V30 417 C 10.6773 -20.9851 0.0 0 M V30 418 C 11.3933 -21.3985 0.0 0 M V30 419 C 9.9613 -21.3985 0.0 0 M V30 420 C 9.2453 -20.9851 0.0 0 M V30 421 C 10.6773 -20.9851 0.0 0 M V30 422 C 11.3933 -21.3985 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 4 5 M V30 5 1 5 6 M V30 6 1 1 6 M V30 7 1 6 7 CFG=1 M V30 8 1 4 8 CFG=1 M V30 9 1 3 9 CFG=1 M V30 10 1 9 10 M V30 11 1 9 11 M V30 12 1 1 12 M V30 13 1 2 13 CFG=2 M V30 14 1 5 14 M V30 15 1 14 15 M V30 16 1 15 16 M V30 17 1 16 17 M V30 18 1 17 18 M V30 19 2 18 19 M V30 20 1 19 20 M V30 21 1 19 21 M V30 22 1 18 22 M V30 23 1 17 23 CFG=1 M V30 24 1 16 24 CFG=1 M V30 25 1 15 25 M V30 26 1 11 26 M V30 27 1 27 28 M V30 28 1 28 29 M V30 29 1 28 30 M V30 30 1 13 31 M V30 31 2 31 32 M V30 32 1 32 33 M V30 33 1 33 34 M V30 34 1 34 35 M V30 35 1 35 36 M V30 36 1 35 37 M V30 37 1 33 38 M V30 38 1 7 39 M V30 39 1 7 40 M V30 40 1 39 41 M V30 41 1 39 42 CFG=1 M V30 42 1 39 43 CFG=1 M V30 43 1 10 44 M V30 44 1 10 45 M V30 45 1 44 46 M V30 46 1 44 47 M V30 47 2 48 49 M V30 48 2 49 50 M V30 49 1 48 55 M V30 50 1 50 51 CFG=1 M V30 51 2 52 53 M V30 52 2 53 54 M V30 53 1 52 55 M V30 54 1 54 56 CFG=3 M V30 55 2 55 57 M V30 56 2 57 58 M V30 57 1 58 59 CFG=3 M V30 58 1 58 60 M V30 59 2 61 62 M V30 60 2 62 63 M V30 61 1 63 64 M V30 62 1 63 65 M V30 63 1 61 66 CFG=3 M V30 64 1 61 67 M V30 65 2 68 69 M V30 66 2 69 70 M V30 67 1 70 71 M V30 68 1 68 72 CFG=1 M V30 69 1 68 73 M V30 70 1 74 75 M V30 71 2 75 76 M V30 72 2 77 78 M V30 73 1 78 79 M V30 74 1 77 82 M V30 75 1 77 76 M V30 76 1 76 80 M V30 77 2 80 81 M V30 78 1 81 82 M V30 79 2 79 85 M V30 80 1 74 79 M V30 81 2 84 74 M V30 82 1 83 84 M V30 83 1 85 86 M V30 84 2 83 86 M V30 85 1 82 87 M V30 86 1 80 88 M V30 87 1 89 90 M V30 88 2 90 91 M V30 89 1 91 92 M V30 90 2 92 93 M V30 91 1 89 93 M V30 92 1 94 95 M V30 93 2 95 96 M V30 94 1 96 97 M V30 95 1 97 98 M V30 96 1 98 99 M V30 97 2 94 99 M V30 98 1 89 100 M V30 99 2 47 101 M V30 100 1 101 102 M V30 101 1 103 104 M V30 102 1 104 105 M V30 103 1 105 106 M V30 104 2 106 107 M V30 105 1 107 108 M V30 106 2 108 109 M V30 107 1 109 110 M V30 108 2 110 111 M V30 109 1 111 112 M V30 110 2 112 113 M V30 111 1 113 114 M V30 112 2 114 115 M V30 113 1 115 116 M V30 114 2 116 117 M V30 115 1 118 117 CFG=2 M V30 116 2 118 103 M V30 117 1 119 120 M V30 118 1 120 121 M V30 119 1 121 122 M V30 120 1 122 123 M V30 121 3 123 124 M V30 122 1 119 124 M V30 123 1 120 125 M V30 124 3 125 126 M V30 125 1 126 127 M V30 126 1 133 132 M V30 127 1 135 136 M V30 128 1 136 137 M V30 129 1 134 137 M V30 130 1 140 135 M V30 131 1 132 135 M V30 132 1 132 131 M V30 133 1 138 139 M V30 134 1 139 140 M V30 135 1 143 138 M V30 136 1 138 131 M V30 137 1 130 131 M V30 138 1 142 143 M V30 139 1 141 130 M V30 140 1 130 129 M V30 141 1 140 40 M V30 142 1 144 129 M V30 143 1 129 128 M V30 144 1 149 128 M V30 145 1 128 133 M V30 146 1 133 134 M V30 147 1 134 151 M V30 148 1 150 151 M V30 149 1 144 148 M V30 150 1 145 144 M V30 151 1 154 145 M V30 152 1 146 145 M V30 153 1 146 157 M V30 154 1 159 142 M V30 155 1 146 141 M V30 156 1 142 141 M V30 157 1 158 159 M V30 158 1 156 157 M V30 159 1 158 157 M V30 160 1 162 158 M V30 161 1 161 162 M V30 162 1 160 156 M V30 163 1 156 155 M V30 164 1 163 155 M V30 165 1 155 154 M V30 166 1 154 153 M V30 167 1 166 153 M V30 168 1 153 152 M V30 169 1 168 169 M V30 170 1 168 170 M V30 171 1 171 170 M V30 172 1 170 152 M V30 173 1 148 152 M V30 174 1 148 147 M V30 175 1 171 172 M V30 176 1 173 172 M V30 177 1 172 147 M V30 178 1 147 149 M V30 179 1 149 150 M V30 180 1 150 174 M V30 181 1 173 174 M V30 182 1 175 169 M V30 183 1 166 169 M V30 184 1 167 166 M V30 185 1 175 176 M V30 186 1 176 177 M V30 187 1 177 178 M V30 188 1 164 163 M V30 189 1 177 167 M V30 190 1 163 167 M V30 191 1 178 179 M V30 192 1 179 180 M V30 193 1 179 164 M V30 194 1 165 164 M V30 195 1 180 181 M V30 196 1 181 182 M V30 197 1 182 183 M V30 198 1 165 182 M V30 199 1 184 161 M V30 200 1 165 160 M V30 201 1 161 160 M V30 202 1 183 184 M V30 203 1 153 144 M V30 204 1 155 146 M V30 205 1 166 163 M V30 206 1 129 141 M V30 207 1 169 152 M V30 208 1 148 128 M V30 209 1 156 164 M V30 210 1 160 158 M V30 211 1 157 142 M V30 212 1 130 143 M V30 213 1 133 131 M V30 214 1 179 182 M V30 215 1 47 185 M V30 216 1 185 186 M V30 217 1 185 187 M V30 218 2 190 191 M V30 219 2 191 192 M V30 220 1 192 193 M V30 221 1 192 194 M V30 222 1 190 195 M V30 223 1 190 196 M V30 224 1 303 304 M V30 225 1 304 305 M V30 226 1 305 306 M V30 227 1 306 307 M V30 228 1 307 308 M V30 229 1 308 309 M V30 230 1 305 310 M V30 231 1 310 311 M V30 232 2 310 312 M V30 233 2 311 313 M V30 234 1 313 314 M V30 235 2 314 315 M V30 236 1 312 315 M V30 237 1 303 316 M V30 238 1 303 317 M V30 239 1 304 318 M V30 240 1 306 319 M V30 241 1 307 320 M V30 242 1 317 321 M V30 243 1 321 322 M V30 244 1 322 323 M V30 245 1 323 324 M V30 246 1 324 325 M V30 247 1 325 326 M V30 248 1 326 327 M V30 249 1 327 328 M V30 250 1 328 329 M V30 251 1 329 330 M V30 252 1 330 331 M V30 253 1 331 332 M V30 254 1 332 333 M V30 255 1 333 334 M V30 256 1 334 335 M V30 257 1 335 336 M V30 258 1 336 337 M V30 259 1 337 338 M V30 260 1 338 339 M V30 261 1 339 340 M V30 262 1 340 341 M V30 263 1 341 342 M V30 264 1 342 343 M V30 265 1 343 344 M V30 266 1 344 345 M V30 267 1 345 346 M V30 268 1 346 347 M V30 269 1 347 348 M V30 270 1 348 349 M V30 271 1 349 350 M V30 272 1 350 351 M V30 273 1 351 352 M V30 274 1 352 353 M V30 275 1 353 354 M V30 276 1 354 355 M V30 277 1 356 357 M V30 278 1 357 358 M V30 279 1 358 359 M V30 280 1 360 361 M V30 281 1 361 362 M V30 282 1 362 363 M V30 283 1 364 365 M V30 284 1 365 366 M V30 285 1 366 367 M V30 286 1 367 368 M V30 287 1 368 369 M V30 288 1 369 370 M V30 289 1 370 371 M V30 290 1 70 371 M V30 291 1 373 372 M V30 292 1 372 374 M V30 293 1 356 374 M V30 294 1 373 355 M V30 295 1 376 375 M V30 296 1 375 377 M V30 297 1 377 379 M V30 298 1 379 378 M V30 299 1 378 380 M V30 300 1 380 382 M V30 301 1 382 381 M V30 302 1 381 383 M V30 303 1 383 385 M V30 304 1 385 384 M V30 305 1 384 386 M V30 306 1 360 386 M V30 307 1 376 359 M V30 308 1 388 387 M V30 309 1 387 389 M V30 310 1 389 390 M V30 311 1 390 392 M V30 312 1 392 391 M V30 313 1 391 393 M V30 314 1 393 394 M V30 315 1 394 396 M V30 316 1 396 395 M V30 317 1 395 397 M V30 318 1 397 398 M V30 319 1 398 400 M V30 320 1 400 399 M V30 321 1 399 401 M V30 322 1 401 402 M V30 323 1 402 404 M V30 324 1 404 403 M V30 325 1 403 405 M V30 326 1 405 406 M V30 327 1 406 408 M V30 328 1 408 407 M V30 329 1 407 409 M V30 330 1 409 410 M V30 331 1 410 412 M V30 332 1 412 411 M V30 333 1 411 413 M V30 334 1 413 414 M V30 335 1 414 416 M V30 336 1 416 415 M V30 337 1 415 417 M V30 338 1 417 418 M V30 339 1 418 420 M V30 340 1 420 419 M V30 341 1 419 421 M V30 342 1 421 422 M V30 343 1 364 422 M V30 344 1 388 363 M V30 END BOND M V30 BEGIN COLLECTION M V30 MDLV30/STEREL1 ATOMS=(2 3 4) M V30 MDLV30/STEABS ATOMS=(2 6 17) M V30 MDLV30/STEREL2 ATOMS=(1 16) M V30 MDLV30/STERAC2 ATOMS=(1 39) M V30 END COLLECTION M V30 BEGIN SGROUP M V30 1 SUP 1 ATOMS=(6 310 311 312 313 314 315) XBONDS=(1 230) BRKXYZ=(9 9.4- M V30 10000 -14.370000 0.000000 10.510000 -14.370000 0.000000 0.000000 0.000- M V30 000 0.000000) BRKXYZ=(9 11.060000 -14.270000 0.000000 11.060000 -17.12- M V30 0001 0.000000 0.000000 0.000000 0.000000) LABEL=PhN ESTATE=E M V30 2 DAT 2 ATOMS=(6 84 74 75 79 85 78) CBONDS=(5 81 70 80 79 73) FIELDNAM- M V30 E=comment FIELDDISP=" -1.8442 -1.4984 DR ALL 1 1 " F- M V30 IELDDATA="Selection" M V30 3 SRU 3 ATOMS=(3 111 110 112) XBONDS=(2 110 107) BRKXYZ=(9 28.620001 -- M V30 20.309999 0.000000 28.620001 -19.480000 0.000000 0.000000 0.000000 0.0- M V30 00000) BRKXYZ=(9 30.870001 -19.639999 0.000000 30.870001 -20.459999 0.- M V30 000000 0.000000 0.000000 0.000000) CONNECT=HT LABEL=n M V30 4 SRU 4 ATOMS=(2 105 104) XBONDS=(2 101 103) BRKXYZ=(9 30.129999 -16.6- M V30 90001 0.000000 30.129999 -15.870000 0.000000 0.000000 0.000000 0.00000- M V30 0) BRKXYZ=(9 31.870001 -17.170000 0.000000 31.040001 -17.170000 0.0000- M V30 00 0.000000 0.000000 0.000000) CONNECT=HH LABEL=n M V30 5 SRU 5 ATOMS=(1 184) XBONDS=(2 202 199) BRKXYZ=(9 8.240000 -11.080000- M V30 0.000000 9.070000 -11.080000 0.000000 0.000000 0.000000 0.000000) BRK- M V30 XYZ=(9 9.300000 -11.000000 0.000000 9.300000 -11.830000 0.000000 0.000- M V30 000 0.000000 0.000000) CONNECT=EU LABEL=n M V30 6 GEN 6 ATOMS=(2 175 176) XBONDS=(2 186 182) BRKXYZ=(9 9.820000 -7.150- M V30 000 0.000000 8.990000 -7.150000 0.000000 0.000000 0.000000 0.000000) B- M V30 RKXYZ=(9 10.630000 -6.320000 0.000000 10.630000 -7.150000 0.000000 0.0- M V30 00000 0.000000 0.000000) M V30 7 MUL 7 ATOMS=(6 357 356 358 372 373 374) XBONDS=(2 279 294) BRKXYZ=(9- M V30 3.160000 -21.610001 0.000000 3.160000 -20.780001 0.000000 0.000000 0.- M V30 000000 0.000000) BRKXYZ=(9 5.300000 -20.780001 0.000000 5.300000 -21.6- M V30 10001 0.000000 0.000000 0.000000 0.000000) PATOMS=(3 357 356 358) MULT- M V30 =2 M V30 8 MUL 8 ATOMS=(15 361 360 362 375 376 377 378 379 380 381 382 383 384 - M V30 385 386) XBONDS=(2 282 307) BRKXYZ=(9 6.020000 -21.610001 0.000000 6.0- M V30 20000 -20.780001 0.000000 0.000000 0.000000 0.000000) BRKXYZ=(9 8.1700- M V30 00 -20.780001 0.000000 8.170000 -21.610001 0.000000 0.000000 0.000000 - M V30 0.000000) PATOMS=(3 361 360 362) MULT=5 M V30 9 MUL 9 ATOMS=(40 365 364 366 367 387 388 389 390 391 392 393 394 395 - M V30 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 41- M V30 3 414 415 416 417 418 419 420 421 422) XBONDS=(2 286 344) BRKXYZ=(9 8.- M V30 880000 -21.610001 0.000000 8.880000 -20.780001 0.000000 0.000000 0.000- M V30 000 0.000000) BRKXYZ=(9 11.750000 -20.780001 0.000000 11.750000 -21.61- M V30 0001 0.000000 0.000000 0.000000 0.000000) PATOMS=(4 365 364 366 367) M- M V30 ULT=10 M V30 10 SRU 10 ATOMS=(4 327 326 325 328) XBONDS=(2 250 246) BRKXYZ=(9 5.300- M V30 000 -17.889999 0.000000 5.300000 -17.059999 0.000000 0.000000 0.000000- M V30 0.000000) BRKXYZ=(9 8.170000 -17.059999 0.000000 8.170000 -17.889999 - M V30 0.000000 0.000000 0.000000 0.000000) CONNECT=EU LABEL=Z M V30 11 SRU 11 ATOMS=(1 338) XBONDS=(2 260 259) BRKXYZ=(9 3.870000 -12.9200- M V30 00 0.000000 3.870000 -12.100000 0.000000 0.000000 0.000000 0.000000) B- M V30 RKXYZ=(9 4.590000 -12.100000 0.000000 4.590000 -12.920000 0.000000 0.0- M V30 00000 0.000000 0.000000) CONNECT=EU LABEL=Z M V30 END SGROUP M V30 END CTAB M END ****** remove fisrt atom from sgroup ******** -INDIGO-01000000002D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 421 342 11 0 0 M V30 BEGIN ATOM M V30 1 C 17.148 -12.6449 0.0 0 M V30 2 C 17.7896 -13.1664 0.0 0 CFG=3 M V30 3 C 17.6586 -13.9827 0.0 0 CFG=2 M V30 4 C 16.8862 -14.2776 0.0 0 CFG=2 M V30 5 N 16.2447 -13.756 0.0 0 MASS=14 M V30 6 C 16.3756 -12.9396 0.0 0 CFG=1 M V30 7 C 15.734 -12.4181 0.0 0 M V30 8 O 16.7553 -15.0939 0.0 0 M V30 9 C 18.3002 -14.5043 0.0 0 M V30 10 C 18.1692 -15.3207 0.0 0 M V30 11 C 19.0726 -14.2095 0.0 0 M V30 12 C 17.2789 -11.8285 0.0 0 M V30 13 C 18.562 -12.8716 0.0 0 M V30 14 N 15.4722 -14.0508 0.0 0 MASS=15 M V30 15 C 15.3413 -14.8672 0.0 0 MASS=14 M V30 16 C 14.5689 -15.162 0.0 0 CFG=1 M V30 17 C 14.438 -15.9783 0.0 0 CFG=1 M V30 18 C 15.0795 -16.4999 0.0 0 M V30 19 C 14.9486 -17.3162 0.0 0 M V30 20 C 15.5902 -17.8378 0.0 0 CHG=-1 M V30 21 C 14.1761 -17.6111 0.0 0 CHG=1 M V30 22 C 15.8519 -16.2051 0.0 0 RAD=3 MASS=13 M V30 23 C 13.6655 -16.2731 0.0 0 RAD=2 M V30 24 C 13.9274 -14.6405 0.0 0 RAD=1 M V30 25 C 15.9829 -15.3888 0.0 0 M V30 26 C 19.2035 -13.3931 0.0 0 M V30 27 C 25.0307 -10.4954 0.0 0 M V30 28 SDF 24.6174 -11.2115 0.0 0 M V30 29 C 25.0307 -11.9275 0.0 0 M V30 30 SDF 23.7906 -11.2115 0.0 0 M V30 31 C 18.6929 -12.0553 0.0 0 M V30 32 C 19.4653 -11.7605 0.0 0 ATTCHPT=1 M V30 33 C 19.5963 -10.9441 0.0 0 MASS=11 M V30 34 R# 20.3687 -10.6493 0.0 0 RGROUPS=(1 2) M V30 35 C 21.1411 -10.3544 0.0 0 MASS=15 M V30 36 R# 21.272 -9.5381 0.0 0 RGROUPS=(1 1) M V30 37 R# 21.7827 -10.876 0.0 0 RGROUPS=(1 5) M V30 38 C 18.9547 -10.4225 0.0 0 MASS=10 M V30 39 C 14.9616 -12.7129 0.0 0 CFG=2 M V30 40 P 15.8649 -11.6018 0.0 0 M V30 41 N 14.1892 -13.0077 0.0 0 M V30 42 C 14.6668 -11.9405 0.0 0 M V30 43 O 15.2564 -13.4854 0.0 0 M V30 44 C 18.8108 -15.8422 0.0 0 M V30 45 C 17.3968 -15.6155 0.0 0 M V30 46 C 19.5833 -15.5474 0.0 0 M V30 47 C 18.6799 -16.6586 0.0 0 M V30 48 C 29.7552 -10.4403 0.0 0 M V30 49 C 29.3418 -9.7244 0.0 0 M V30 50 C 28.9284 -9.0083 0.0 0 M V30 51 C 28.1017 -9.0083 0.0 0 M V30 52 C 29.7552 -11.8724 0.0 0 M V30 53 C 29.3418 -12.5884 0.0 0 M V30 54 C 28.9284 -13.3044 0.0 0 M V30 55 C 29.3418 -11.1564 0.0 0 M V30 56 C 29.3418 -14.0204 0.0 0 M V30 57 C 28.5151 -11.1564 0.0 0 M V30 58 C 27.6883 -11.1564 0.0 0 M V30 59 C 27.2749 -10.4403 0.0 0 M V30 60 O 27.2749 -11.8724 0.0 0 M V30 61 C 34.0663 -11.2115 0.0 0 M V30 62 C 33.2395 -11.2115 0.0 0 M V30 63 C 32.4128 -11.2115 0.0 0 M V30 64 O 31.9994 -11.9275 0.0 0 M V30 65 C 31.9994 -10.4954 0.0 0 M V30 66 C 34.4797 -10.4954 0.0 0 M V30 67 S 34.4797 -11.9275 0.0 0 M V30 68 C 15.055 -20.9466 0.0 0 M V30 69 C 14.2282 -20.9466 0.0 0 M V30 70 C 13.4014 -20.9466 0.0 0 M V30 71 O 12.988 -21.6626 0.0 0 M V30 72 C 15.4683 -20.2305 0.0 0 M V30 73 S 15.4683 -21.6626 0.0 0 M V30 74 C 19.0264 -21.36 0.0 0 M V30 75 C 19.7424 -21.7734 0.0 0 M V30 76 C 20.4584 -21.36 0.0 0 M V30 77 C 20.4584 -20.5332 0.0 0 M V30 78 C 19.7424 -20.1198 0.0 0 M V30 79 C 19.0264 -20.5332 0.0 0 M V30 80 N 21.2447 -21.6155 0.0 0 CHG=1 M V30 81 C 21.7307 -20.9466 0.0 0 M V30 82 N 21.2447 -20.2777 0.0 0 M V30 83 C 17.5944 -21.36 0.0 0 M V30 84 C 18.3104 -21.7734 0.0 0 M V30 85 C 18.3104 -20.1198 0.0 0 M V30 86 C 17.5944 -20.5332 0.0 0 M V30 87 C 21.5002 -19.4914 0.0 0 M V30 88 C 21.5002 -22.4018 0.0 0 M V30 89 O 24.5256 -20.4983 0.0 0 CHG=1 M V30 90 C 25.1945 -20.9843 0.0 0 M V30 91 C 24.939 -21.7706 0.0 0 M V30 92 C 24.1122 -21.7706 0.0 0 M V30 93 C 23.8567 -20.9843 0.0 0 M V30 94 C 26.383 -13.3579 0.0 0 M V30 95 C 27.099 -13.7713 0.0 0 M V30 96 C 27.099 -14.598 0.0 0 M V30 97 O 26.383 -15.0114 0.0 0 M V30 98 B 25.6669 -14.598 0.0 0 M V30 99 C 25.6669 -13.7713 0.0 0 M V30 100 C 24.5256 -19.6715 0.0 0 M V30 101 C 17.9075 -16.9534 0.0 0 M V30 102 C 17.2659 -16.4318 0.0 0 M V30 103 C 29.7304 -16.197 0.0 0 M V30 104 C 30.5407 -16.3613 0.0 0 M V30 105 C 31.2264 -16.8232 0.0 0 M V30 106 C 31.6832 -17.5123 0.0 0 M V30 107 C 31.8416 -18.3238 0.0 0 M V30 108 C 31.3797 -19.0095 0.0 0 M V30 109 C 31.2154 -19.8198 0.0 0 M V30 110 C 30.5263 -20.2766 0.0 0 M V30 111 C 29.7148 -20.4349 0.0 0 M V30 112 C 29.0291 -19.9731 0.0 0 M V30 113 C 28.2188 -19.8088 0.0 0 M V30 114 C 27.7619 -19.1197 0.0 0 M V30 115 C 27.6036 -18.3082 0.0 0 M V30 116 C 28.0655 -17.6224 0.0 0 M V30 117 C 28.2298 -16.8122 0.0 0 M V30 118 C 28.9189 -16.3553 0.0 0 M V30 119 S 33.318 -15.9056 0.0 0 M V30 120 C 34.0339 -15.4922 0.0 0 M V30 121 N 34.75 -15.9056 0.0 0 M V30 122 C 34.75 -16.7324 0.0 0 M V30 123 C 34.0339 -17.1458 0.0 0 M V30 124 C 33.318 -16.7324 0.0 0 M V30 125 C 34.0339 -14.6654 0.0 0 M V30 126 C 34.0339 -13.8386 0.0 0 M V30 127 C 34.0339 -13.0119 0.0 0 M V30 128 C 13.4036 -8.5831 0.0 0 M V30 129 C 12.8362 -9.1806 0.0 0 M V30 130 C 13.1275 -9.9617 0.0 0 M V30 131 C 13.9267 -9.9617 0.0 0 M V30 132 C 14.6673 -9.823 0.0 0 M V30 133 C 14.236 -9.1096 0.0 0 M V30 134 C 14.9813 -8.5971 0.0 0 M V30 135 C 15.3695 -10.2415 0.0 0 M V30 136 C 15.9762 -9.6667 0.0 0 M V30 137 C 15.8055 -8.8491 0.0 0 M V30 138 C 13.818 -10.7901 0.0 0 M V30 139 C 14.4462 -11.3889 0.0 0 M V30 140 C 15.2234 -11.0802 0.0 0 M V30 141 C 12.3587 -9.9019 0.0 0 M V30 142 C 12.1054 -10.7072 0.0 0 M V30 143 C 12.9843 -10.7901 0.0 0 M V30 144 C 12.273 -8.5175 0.0 0 M V30 145 C 11.8528 -9.0489 0.0 0 M V30 146 C 11.5902 -9.7105 0.0 0 M V30 147 C 13.004 -7.3741 0.0 0 M V30 148 C 12.6051 -7.902 0.0 0 M V30 149 C 13.7412 -7.9055 0.0 0 M V30 150 C 14.1723 -7.3751 0.0 0 M V30 151 C 14.9813 -7.7465 0.0 0 M V30 152 C 11.8442 -7.2747 0.0 0 M V30 153 C 11.5548 -8.0131 0.0 0 M V30 154 C 11.3125 -8.6869 0.0 0 M V30 155 C 10.8884 -9.2606 0.0 0 M V30 156 C 10.5159 -9.9408 0.0 0 M V30 157 C 11.2695 -10.4075 0.0 0 M V30 158 C 10.8887 -11.125 0.0 0 M V30 159 C 11.6962 -11.4526 0.0 0 M V30 160 C 10.1197 -10.6722 0.0 0 M V30 161 C 9.7217 -11.4156 0.0 0 M V30 162 C 10.4488 -11.8391 0.0 0 M V30 163 C 10.3365 -8.6486 0.0 0 M V30 164 C 9.8317 -9.3388 0.0 0 M V30 165 C 9.532 -10.0754 0.0 0 M V30 166 C 10.754 -7.8312 0.0 0 M V30 167 C 9.9911 -7.9344 0.0 0 M V30 168 C 11.1847 -6.1769 0.0 0 M V30 169 C 10.9787 -7.0025 0.0 0 M V30 170 C 11.9596 -6.3896 0.0 0 M V30 171 C 12.6983 -6.0202 0.0 0 M V30 172 C 13.3338 -6.5358 0.0 0 M V30 173 C 13.9502 -6.2878 0.0 0 M V30 174 C 14.4057 -6.6719 0.0 0 M V30 175 C 9.4976 -6.7343 0.0 0 M V30 176 C 9.3159 -7.5703 0.0 0 M V30 177 C 8.7916 -8.2269 0.0 0 M V30 178 C 8.9902 -9.0874 0.0 0 M V30 179 C 8.1803 -8.8586 0.0 0 M V30 180 C 7.949 -9.6426 0.0 0 M V30 181 C 8.7454 -9.9361 0.0 0 M V30 182 C 8.4303 -10.7386 0.0 0 M V30 183 C 8.8792 -11.4156 0.0 0 M V30 184 C 19.2645 -17.2432 0.0 0 M V30 185 P 19.0505 -18.0418 0.0 0 CHG=-2 M V30 186 P 20.0913 -17.2432 0.0 0 CHG=2 M V30 187 W 22.5846 -15.6997 0.0 0 CHG=5 M V30 188 W 24.1201 -15.6111 0.0 0 CHG=-5 M V30 189 C 24.9173 -17.8553 0.0 0 M V30 190 C 24.0905 -17.8553 0.0 0 M V30 191 C 23.2637 -17.8553 0.0 0 M V30 192 O 22.8503 -18.5713 0.0 0 M V30 193 C 22.8503 -17.1392 0.0 0 M V30 194 C 25.3307 -17.1392 0.0 0 M V30 195 S 25.3307 -18.5713 0.0 0 M V30 196 Ag 51.912 -25.5029 0.0 0 M V30 197 T 40.1825 -10.4037 0.0 0 M V30 198 Ar 50.1716 -13.0836 0.0 0 M V30 199 Xe 50.1131 -15.6241 0.0 0 M V30 200 Mn 44.3999 -18.492 0.0 0 M V30 201 Zn 50.1365 -22.6918 0.0 0 M V30 202 Cu 50.1373 -26.8517 0.0 0 M V30 203 B 40.1867 -11.7274 0.0 0 M V30 204 Kr 50.1524 -14.3538 0.0 0 M V30 205 Pd 50.0956 -19.7864 0.0 0 M V30 206 Rn 50.1048 -17.0003 0.0 0 M V30 207 Pt 50.1248 -21.2687 0.0 0 M V30 208 Cd 50.1407 -24.0916 0.0 0 M V30 209 H 36.1797 -10.4555 0.0 0 M V30 210 Li 36.1906 -11.6772 0.0 0 M V30 211 Na 36.178 -13.0845 0.0 0 M V30 212 K 36.178 -14.3413 0.0 0 M V30 213 Rb 36.1488 -15.6233 0.0 0 M V30 214 Cs 36.1154 -17.0054 0.0 0 M V30 215 Sc 36.1196 -18.5253 0.0 0 M V30 216 Y 36.1154 -19.7864 0.0 0 M V30 217 La 36.1196 -21.2437 0.0 0 M V30 218 Ce 36.1028 -22.6802 0.0 0 M V30 219 Tb 36.1113 -24.0623 0.0 0 M V30 220 Th 36.0862 -25.5697 0.0 0 M V30 221 Bk 36.0862 -26.956 0.0 0 M V30 222 D 38.2868 -10.4371 0.0 0 M V30 223 Be 38.2868 -11.7065 0.0 0 M V30 224 Mg 38.2534 -13.1053 0.0 0 M V30 225 Ca 38.2158 -14.3205 0.0 0 M V30 226 Sr 38.2199 -15.6191 0.0 0 M V30 227 Ba 38.2199 -17.0346 0.0 0 M V30 228 Ti 38.2366 -18.5212 0.0 0 M V30 229 Zr 38.2074 -19.8198 0.0 0 M V30 230 Hf 38.2158 -21.2437 0.0 0 M V30 231 Pr 38.2158 -22.7053 0.0 0 M V30 232 Dy 38.1782 -24.0665 0.0 0 M V30 233 Pa 38.1657 -25.5447 0.0 0 M V30 234 Cf 38.1573 -26.9435 0.0 0 M V30 235 He 50.2042 -10.4161 0.0 0 M V30 236 Ne 50.1749 -11.6864 0.0 0 M V30 237 Al 40.1867 -13.0928 0.0 0 M V30 238 Ga 40.1867 -14.3623 0.0 0 M V30 239 In 40.1575 -15.6358 0.0 0 M V30 240 Tl 40.1867 -17.0388 0.0 0 M V30 241 V 40.1909 -18.5212 0.0 0 M V30 242 Nb 40.1909 -19.8198 0.0 0 M V30 243 Ta 40.1909 -21.2437 0.0 0 M V30 244 Nd 40.1909 -22.7053 0.0 0 M V30 245 Ho 40.1909 -24.0582 0.0 0 M V30 246 U 40.2034 -25.5238 0.0 0 M V30 247 Es 40.17 -26.9269 0.0 0 M V30 248 Fr 42.3037 -10.412 0.0 0 M V30 249 C 42.2912 -11.7148 0.0 0 M V30 250 Si 42.2912 -13.0803 0.0 0 M V30 251 Ge 42.2621 -14.3455 0.0 0 M V30 252 Sn 42.2912 -15.6233 0.0 0 M V30 253 Pb 42.2912 -17.0388 0.0 0 M V30 254 Cr 42.2661 -18.492 0.0 0 M V30 255 Mo 42.2746 -19.8282 0.0 0 M V30 256 W 42.3413 -21.273 0.0 0 M V30 257 Pm 42.333 -22.676 0.0 0 M V30 258 Er 42.3664 -24.0457 0.0 0 M V30 259 Np 42.3706 -25.5655 0.0 0 M V30 260 Fm 42.333 -26.956 0.0 0 M V30 261 Ra 44.3165 -10.4078 0.0 0 M V30 262 N 44.3415 -11.6856 0.0 0 M V30 263 P 44.3582 -13.0803 0.0 0 M V30 264 As 44.3415 -14.3497 0.0 0 M V30 265 Sb 44.3666 -15.6024 0.0 0 M V30 266 Bi 44.3707 -17.0388 0.0 0 M V30 267 Fe 46.4043 -18.4627 0.0 0 M V30 268 Tc 44.425 -19.8323 0.0 0 M V30 269 Re 44.3958 -21.2396 0.0 0 M V30 270 Sm 44.3916 -22.6968 0.0 0 M V30 271 Tm 44.3999 -24.0582 0.0 0 M V30 272 Pu 44.4292 -25.5655 0.0 0 M V30 273 Md 44.4501 -26.9352 0.0 0 M V30 274 Ac 46.4001 -10.412 0.0 0 M V30 275 O 46.4085 -11.6856 0.0 0 M V30 276 S 46.4168 -13.0803 0.0 0 M V30 277 Se 46.4376 -14.3497 0.0 0 M V30 278 Te 46.4085 -15.6233 0.0 0 M V30 279 Po 46.4376 -17.0305 0.0 0 M V30 280 Ni 50.1373 -18.4837 0.0 0 M V30 281 Ru 46.4293 -19.8491 0.0 0 M V30 282 Os 46.4293 -21.2396 0.0 0 M V30 283 Eu 46.4627 -22.6968 0.0 0 M V30 284 Yb 46.4837 -24.0164 0.0 0 M V30 285 Am 46.4711 -25.5363 0.0 0 M V30 286 No 46.5087 -26.9435 0.0 0 M V30 287 Rf 48.2749 -10.4455 0.0 0 M V30 288 F 48.3001 -11.6689 0.0 0 M V30 289 Cl 48.3001 -13.1512 0.0 0 M V30 290 Br 48.2791 -14.3497 0.0 0 M V30 291 I 48.3209 -15.6108 0.0 0 M V30 292 At 48.3001 -17.0013 0.0 0 M V30 293 Co 48.3001 -18.4627 0.0 0 M V30 294 Rh 48.3543 -19.8198 0.0 0 M V30 295 Ir 48.3835 -21.2687 0.0 0 M V30 296 Gd 48.3777 -22.6976 0.0 0 M V30 297 Lu 48.4003 -23.9913 0.0 0 M V30 298 Cm 48.3668 -25.5372 0.0 0 M V30 299 Lr 48.3961 -26.9243 0.0 0 M V30 300 Hg 50.1516 -25.5037 0.0 0 M V30 301 Au 51.9078 -26.9227 0.0 0 M V30 302 C 8.5293 -13.9576 0.0 0 M V30 303 C 9.2453 -13.5442 0.0 0 M V30 304 C 9.9613 -13.9576 0.0 0 M V30 305 C 10.6773 -13.5442 0.0 0 M V30 306 C 11.3933 -13.9576 0.0 0 M V30 307 C 12.1093 -13.5442 0.0 0 M V30 308 N 12.8254 -13.9576 0.0 0 M V30 309 C 9.9613 -14.7843 0.0 0 M V30 310 C 9.2453 -15.1977 0.0 0 M V30 311 C 10.5459 -15.3689 0.0 0 M V30 312 C 9.2453 -16.0245 0.0 0 M V30 313 C 9.8299 -16.6091 0.0 0 M V30 314 N 10.5459 -16.1957 0.0 0 M V30 315 N 7.8132 -13.5442 0.0 0 M V30 316 C 8.5293 -14.7843 0.0 0 M V30 317 C 9.2453 -12.7174 0.0 0 M V30 318 C 10.6773 -12.7174 0.0 0 M V30 319 N 11.3933 -14.7843 0.0 0 M V30 320 C 7.8133 -15.1977 0.0 0 M V30 321 C 7.8133 -16.0245 0.0 0 M V30 322 C 8.5293 -16.4379 0.0 0 M V30 323 C 8.5293 -17.2647 0.0 0 M V30 324 C 7.8133 -17.678 0.0 0 M V30 325 C 7.0973 -17.2647 0.0 0 M V30 326 C 6.3812 -17.678 0.0 0 M V30 327 C 5.6652 -17.2647 0.0 0 M V30 328 C 4.9492 -17.678 0.0 0 M V30 329 C 4.2332 -17.2647 0.0 0 M V30 330 C 4.2332 -16.4379 0.0 0 M V30 331 C 3.5172 -16.0245 0.0 0 M V30 332 C 3.5172 -15.1977 0.0 0 M V30 333 C 4.2332 -14.7843 0.0 0 M V30 334 C 4.2332 -13.9576 0.0 0 M V30 335 C 4.9492 -13.5442 0.0 0 M V30 336 C 4.9492 -12.7174 0.0 0 M V30 337 C 4.2332 -12.304 0.0 0 M V30 338 C 3.5172 -12.7174 0.0 0 M V30 339 C 3.5172 -13.5442 0.0 0 M V30 340 C 2.8012 -13.9576 0.0 0 M V30 341 C 2.0852 -13.5442 0.0 0 M V30 342 C 1.3692 -13.9576 0.0 0 M V30 343 C 1.3692 -14.7843 0.0 0 M V30 344 C 0.6532 -15.1977 0.0 0 M V30 345 C 0.6532 -16.0245 0.0 0 M V30 346 C 1.3692 -16.4379 0.0 0 M V30 347 C 1.3692 -17.2647 0.0 0 M V30 348 C 0.6532 -17.678 0.0 0 M V30 349 C 0.6532 -18.5048 0.0 0 M V30 350 C 1.3692 -18.9182 0.0 0 M V30 351 C 1.3692 -19.745 0.0 0 M V30 352 C 2.0852 -20.1584 0.0 0 M V30 353 C 2.0852 -20.9851 0.0 0 M V30 354 C 2.8012 -21.3985 0.0 0 M V30 355 C 3.5172 -20.9851 0.0 0 M V30 356 C 4.2332 -21.3985 0.0 0 M V30 357 C 4.9492 -20.9851 0.0 0 M V30 358 C 5.6652 -21.3985 0.0 0 M V30 359 C 6.3812 -20.9851 0.0 0 M V30 360 C 7.0973 -21.3985 0.0 0 M V30 361 C 7.8133 -20.9851 0.0 0 M V30 362 C 8.5293 -21.3985 0.0 0 M V30 363 C 9.2453 -20.9851 0.0 0 M V30 364 C 9.9613 -21.3985 0.0 0 M V30 365 C 10.6773 -20.9851 0.0 0 M V30 366 C 11.3933 -21.3985 0.0 0 M V30 367 C 12.1093 -20.9851 0.0 0 M V30 368 C 12.1093 -20.1584 0.0 0 M V30 369 C 12.8253 -19.745 0.0 0 M V30 370 C 12.8727 -20.4034 0.0 0 M V30 371 C 4.2332 -21.3985 0.0 0 M V30 372 C 3.5172 -20.9851 0.0 0 M V30 373 C 4.9492 -20.9851 0.0 0 M V30 374 C 7.0973 -21.3985 0.0 0 M V30 375 C 6.3812 -20.9851 0.0 0 M V30 376 C 7.8133 -20.9851 0.0 0 M V30 377 C 7.0973 -21.3985 0.0 0 M V30 378 C 6.3812 -20.9851 0.0 0 M V30 379 C 7.8133 -20.9851 0.0 0 M V30 380 C 7.0973 -21.3985 0.0 0 M V30 381 C 6.3812 -20.9851 0.0 0 M V30 382 C 7.8133 -20.9851 0.0 0 M V30 383 C 7.0973 -21.3985 0.0 0 M V30 384 C 6.3812 -20.9851 0.0 0 M V30 385 C 7.8133 -20.9851 0.0 0 M V30 386 C 9.9613 -21.3985 0.0 0 M V30 387 C 9.2453 -20.9851 0.0 0 M V30 388 C 10.6773 -20.9851 0.0 0 M V30 389 C 11.3933 -21.3985 0.0 0 M V30 390 C 9.9613 -21.3985 0.0 0 M V30 391 C 9.2453 -20.9851 0.0 0 M V30 392 C 10.6773 -20.9851 0.0 0 M V30 393 C 11.3933 -21.3985 0.0 0 M V30 394 C 9.9613 -21.3985 0.0 0 M V30 395 C 9.2453 -20.9851 0.0 0 M V30 396 C 10.6773 -20.9851 0.0 0 M V30 397 C 11.3933 -21.3985 0.0 0 M V30 398 C 9.9613 -21.3985 0.0 0 M V30 399 C 9.2453 -20.9851 0.0 0 M V30 400 C 10.6773 -20.9851 0.0 0 M V30 401 C 11.3933 -21.3985 0.0 0 M V30 402 C 9.9613 -21.3985 0.0 0 M V30 403 C 9.2453 -20.9851 0.0 0 M V30 404 C 10.6773 -20.9851 0.0 0 M V30 405 C 11.3933 -21.3985 0.0 0 M V30 406 C 9.9613 -21.3985 0.0 0 M V30 407 C 9.2453 -20.9851 0.0 0 M V30 408 C 10.6773 -20.9851 0.0 0 M V30 409 C 11.3933 -21.3985 0.0 0 M V30 410 C 9.9613 -21.3985 0.0 0 M V30 411 C 9.2453 -20.9851 0.0 0 M V30 412 C 10.6773 -20.9851 0.0 0 M V30 413 C 11.3933 -21.3985 0.0 0 M V30 414 C 9.9613 -21.3985 0.0 0 M V30 415 C 9.2453 -20.9851 0.0 0 M V30 416 C 10.6773 -20.9851 0.0 0 M V30 417 C 11.3933 -21.3985 0.0 0 M V30 418 C 9.9613 -21.3985 0.0 0 M V30 419 C 9.2453 -20.9851 0.0 0 M V30 420 C 10.6773 -20.9851 0.0 0 M V30 421 C 11.3933 -21.3985 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 4 5 M V30 5 1 5 6 M V30 6 1 1 6 M V30 7 1 6 7 CFG=1 M V30 8 1 4 8 CFG=1 M V30 9 1 3 9 CFG=1 M V30 10 1 9 10 M V30 11 1 9 11 M V30 12 1 1 12 M V30 13 1 2 13 CFG=2 M V30 14 1 5 14 M V30 15 1 14 15 M V30 16 1 15 16 M V30 17 1 16 17 M V30 18 1 17 18 M V30 19 2 18 19 M V30 20 1 19 20 M V30 21 1 19 21 M V30 22 1 18 22 M V30 23 1 17 23 CFG=1 M V30 24 1 16 24 CFG=1 M V30 25 1 15 25 M V30 26 1 11 26 M V30 27 1 27 28 M V30 28 1 28 29 M V30 29 1 28 30 M V30 30 1 13 31 M V30 31 2 31 32 M V30 32 1 32 33 M V30 33 1 33 34 M V30 34 1 34 35 M V30 35 1 35 36 M V30 36 1 35 37 M V30 37 1 33 38 M V30 38 1 7 39 M V30 39 1 7 40 M V30 40 1 39 41 M V30 41 1 39 42 CFG=1 M V30 42 1 39 43 CFG=1 M V30 43 1 10 44 M V30 44 1 10 45 M V30 45 1 44 46 M V30 46 1 44 47 M V30 47 2 48 49 M V30 48 2 49 50 M V30 49 1 48 55 M V30 50 1 50 51 CFG=1 M V30 51 2 52 53 M V30 52 2 53 54 M V30 53 1 52 55 M V30 54 1 54 56 CFG=3 M V30 55 2 55 57 M V30 56 2 57 58 M V30 57 1 58 59 CFG=3 M V30 58 1 58 60 M V30 59 2 61 62 M V30 60 2 62 63 M V30 61 1 63 64 M V30 62 1 63 65 M V30 63 1 61 66 CFG=3 M V30 64 1 61 67 M V30 65 2 68 69 M V30 66 2 69 70 M V30 67 1 70 71 M V30 68 1 68 72 CFG=1 M V30 69 1 68 73 M V30 70 1 74 75 M V30 71 2 75 76 M V30 72 2 77 78 M V30 73 1 78 79 M V30 74 1 77 82 M V30 75 1 77 76 M V30 76 1 76 80 M V30 77 2 80 81 M V30 78 1 81 82 M V30 79 2 79 85 M V30 80 1 74 79 M V30 81 2 84 74 M V30 82 1 83 84 M V30 83 1 85 86 M V30 84 2 83 86 M V30 85 1 82 87 M V30 86 1 80 88 M V30 87 1 89 90 M V30 88 2 90 91 M V30 89 1 91 92 M V30 90 2 92 93 M V30 91 1 89 93 M V30 92 1 94 95 M V30 93 2 95 96 M V30 94 1 96 97 M V30 95 1 97 98 M V30 96 1 98 99 M V30 97 2 94 99 M V30 98 1 89 100 M V30 99 2 47 101 M V30 100 1 101 102 M V30 101 1 103 104 M V30 102 1 104 105 M V30 103 1 105 106 M V30 104 2 106 107 M V30 105 1 107 108 M V30 106 2 108 109 M V30 107 1 109 110 M V30 108 2 110 111 M V30 109 1 111 112 M V30 110 2 112 113 M V30 111 1 113 114 M V30 112 2 114 115 M V30 113 1 115 116 M V30 114 2 116 117 M V30 115 1 118 117 CFG=2 M V30 116 2 118 103 M V30 117 1 119 120 M V30 118 1 120 121 M V30 119 1 121 122 M V30 120 1 122 123 M V30 121 3 123 124 M V30 122 1 119 124 M V30 123 1 120 125 M V30 124 3 125 126 M V30 125 1 126 127 M V30 126 1 133 132 M V30 127 1 135 136 M V30 128 1 136 137 M V30 129 1 134 137 M V30 130 1 140 135 M V30 131 1 132 135 M V30 132 1 132 131 M V30 133 1 138 139 M V30 134 1 139 140 M V30 135 1 143 138 M V30 136 1 138 131 M V30 137 1 130 131 M V30 138 1 142 143 M V30 139 1 141 130 M V30 140 1 130 129 M V30 141 1 140 40 M V30 142 1 144 129 M V30 143 1 129 128 M V30 144 1 149 128 M V30 145 1 128 133 M V30 146 1 133 134 M V30 147 1 134 151 M V30 148 1 150 151 M V30 149 1 144 148 M V30 150 1 145 144 M V30 151 1 154 145 M V30 152 1 146 145 M V30 153 1 146 157 M V30 154 1 159 142 M V30 155 1 146 141 M V30 156 1 142 141 M V30 157 1 158 159 M V30 158 1 156 157 M V30 159 1 158 157 M V30 160 1 162 158 M V30 161 1 161 162 M V30 162 1 160 156 M V30 163 1 156 155 M V30 164 1 163 155 M V30 165 1 155 154 M V30 166 1 154 153 M V30 167 1 166 153 M V30 168 1 153 152 M V30 169 1 168 169 M V30 170 1 168 170 M V30 171 1 171 170 M V30 172 1 170 152 M V30 173 1 148 152 M V30 174 1 148 147 M V30 175 1 171 172 M V30 176 1 173 172 M V30 177 1 172 147 M V30 178 1 147 149 M V30 179 1 149 150 M V30 180 1 150 174 M V30 181 1 173 174 M V30 182 1 166 169 M V30 183 1 167 166 M V30 184 1 175 176 M V30 185 1 176 177 M V30 186 1 164 163 M V30 187 1 176 167 M V30 188 1 163 167 M V30 189 1 177 178 M V30 190 1 178 179 M V30 191 1 178 164 M V30 192 1 165 164 M V30 193 1 179 180 M V30 194 1 180 181 M V30 195 1 181 182 M V30 196 1 165 181 M V30 197 1 183 161 M V30 198 1 165 160 M V30 199 1 161 160 M V30 200 1 182 183 M V30 201 1 153 144 M V30 202 1 155 146 M V30 203 1 166 163 M V30 204 1 129 141 M V30 205 1 169 152 M V30 206 1 148 128 M V30 207 1 156 164 M V30 208 1 160 158 M V30 209 1 157 142 M V30 210 1 130 143 M V30 211 1 133 131 M V30 212 1 178 181 M V30 213 1 47 184 M V30 214 1 184 185 M V30 215 1 184 186 M V30 216 2 189 190 M V30 217 2 190 191 M V30 218 1 191 192 M V30 219 1 191 193 M V30 220 1 189 194 M V30 221 1 189 195 M V30 222 1 302 303 M V30 223 1 303 304 M V30 224 1 304 305 M V30 225 1 305 306 M V30 226 1 306 307 M V30 227 1 307 308 M V30 228 1 304 309 M V30 229 1 309 310 M V30 230 2 309 311 M V30 231 2 310 312 M V30 232 1 312 313 M V30 233 2 313 314 M V30 234 1 311 314 M V30 235 1 302 315 M V30 236 1 302 316 M V30 237 1 303 317 M V30 238 1 305 318 M V30 239 1 306 319 M V30 240 1 316 320 M V30 241 1 320 321 M V30 242 1 321 322 M V30 243 1 322 323 M V30 244 1 323 324 M V30 245 1 324 325 M V30 246 1 325 326 M V30 247 1 326 327 M V30 248 1 327 328 M V30 249 1 328 329 M V30 250 1 329 330 M V30 251 1 330 331 M V30 252 1 331 332 M V30 253 1 332 333 M V30 254 1 333 334 M V30 255 1 334 335 M V30 256 1 335 336 M V30 257 1 336 337 M V30 258 1 337 338 M V30 259 1 338 339 M V30 260 1 339 340 M V30 261 1 340 341 M V30 262 1 341 342 M V30 263 1 342 343 M V30 264 1 343 344 M V30 265 1 344 345 M V30 266 1 345 346 M V30 267 1 346 347 M V30 268 1 347 348 M V30 269 1 348 349 M V30 270 1 349 350 M V30 271 1 350 351 M V30 272 1 351 352 M V30 273 1 352 353 M V30 274 1 353 354 M V30 275 1 355 356 M V30 276 1 356 357 M V30 277 1 357 358 M V30 278 1 359 360 M V30 279 1 360 361 M V30 280 1 361 362 M V30 281 1 363 364 M V30 282 1 364 365 M V30 283 1 365 366 M V30 284 1 366 367 M V30 285 1 367 368 M V30 286 1 368 369 M V30 287 1 369 370 M V30 288 1 70 370 M V30 289 1 372 371 M V30 290 1 371 373 M V30 291 1 355 373 M V30 292 1 372 354 M V30 293 1 375 374 M V30 294 1 374 376 M V30 295 1 376 378 M V30 296 1 378 377 M V30 297 1 377 379 M V30 298 1 379 381 M V30 299 1 381 380 M V30 300 1 380 382 M V30 301 1 382 384 M V30 302 1 384 383 M V30 303 1 383 385 M V30 304 1 359 385 M V30 305 1 375 358 M V30 306 1 387 386 M V30 307 1 386 388 M V30 308 1 388 389 M V30 309 1 389 391 M V30 310 1 391 390 M V30 311 1 390 392 M V30 312 1 392 393 M V30 313 1 393 395 M V30 314 1 395 394 M V30 315 1 394 396 M V30 316 1 396 397 M V30 317 1 397 399 M V30 318 1 399 398 M V30 319 1 398 400 M V30 320 1 400 401 M V30 321 1 401 403 M V30 322 1 403 402 M V30 323 1 402 404 M V30 324 1 404 405 M V30 325 1 405 407 M V30 326 1 407 406 M V30 327 1 406 408 M V30 328 1 408 409 M V30 329 1 409 411 M V30 330 1 411 410 M V30 331 1 410 412 M V30 332 1 412 413 M V30 333 1 413 415 M V30 334 1 415 414 M V30 335 1 414 416 M V30 336 1 416 417 M V30 337 1 417 419 M V30 338 1 419 418 M V30 339 1 418 420 M V30 340 1 420 421 M V30 341 1 363 421 M V30 342 1 387 362 M V30 END BOND M V30 BEGIN COLLECTION M V30 MDLV30/STEREL1 ATOMS=(2 3 4) M V30 MDLV30/STEABS ATOMS=(2 6 17) M V30 MDLV30/STEREL2 ATOMS=(1 16) M V30 MDLV30/STERAC2 ATOMS=(1 39) M V30 END COLLECTION M V30 BEGIN SGROUP M V30 1 SUP 1 ATOMS=(6 309 310 311 312 313 314) XBONDS=(1 228) BRKXYZ=(9 9.4- M V30 10000 -14.370000 0.000000 10.510000 -14.370000 0.000000 0.000000 0.000- M V30 000 0.000000) BRKXYZ=(9 11.060000 -14.270000 0.000000 11.060000 -17.12- M V30 0001 0.000000 0.000000 0.000000 0.000000) LABEL=PhN ESTATE=E M V30 2 DAT 2 ATOMS=(6 84 74 75 79 85 78) CBONDS=(5 81 70 80 79 73) FIELDNAM- M V30 E=comment FIELDDISP=" -1.8442 -1.4984 DR ALL 1 1 " F- M V30 IELDDATA="Selection" M V30 3 SRU 3 ATOMS=(3 111 110 112) XBONDS=(2 110 107) BRKXYZ=(9 28.620001 -- M V30 20.309999 0.000000 28.620001 -19.480000 0.000000 0.000000 0.000000 0.0- M V30 00000) BRKXYZ=(9 30.870001 -19.639999 0.000000 30.870001 -20.459999 0.- M V30 000000 0.000000 0.000000 0.000000) CONNECT=HT LABEL=n M V30 4 SRU 4 ATOMS=(2 105 104) XBONDS=(2 101 103) BRKXYZ=(9 30.129999 -16.6- M V30 90001 0.000000 30.129999 -15.870000 0.000000 0.000000 0.000000 0.00000- M V30 0) BRKXYZ=(9 31.870001 -17.170000 0.000000 31.040001 -17.170000 0.0000- M V30 00 0.000000 0.000000 0.000000) CONNECT=HH LABEL=n M V30 5 SRU 5 ATOMS=(1 183) XBONDS=(2 200 197) BRKXYZ=(9 8.240000 -11.080000- M V30 0.000000 9.070000 -11.080000 0.000000 0.000000 0.000000 0.000000) BRK- M V30 XYZ=(9 9.300000 -11.000000 0.000000 9.300000 -11.830000 0.000000 0.000- M V30 000 0.000000 0.000000) CONNECT=EU LABEL=n M V30 6 GEN 6 ATOMS=(1 175) XBONDS=(1 184) BRKXYZ=(9 9.820000 -7.150000 0.00- M V30 0000 8.990000 -7.150000 0.000000 0.000000 0.000000 0.000000) BRKXYZ=(9- M V30 10.630000 -6.320000 0.000000 10.630000 -7.150000 0.000000 0.000000 0.- M V30 000000 0.000000) M V30 7 MUL 7 ATOMS=(6 356 355 357 371 372 373) XBONDS=(2 277 292) BRKXYZ=(9- M V30 3.160000 -21.610001 0.000000 3.160000 -20.780001 0.000000 0.000000 0.- M V30 000000 0.000000) BRKXYZ=(9 5.300000 -20.780001 0.000000 5.300000 -21.6- M V30 10001 0.000000 0.000000 0.000000 0.000000) PATOMS=(3 356 355 357) MULT- M V30 =2 M V30 8 MUL 8 ATOMS=(15 360 359 361 374 375 376 377 378 379 380 381 382 383 - M V30 384 385) XBONDS=(2 280 305) BRKXYZ=(9 6.020000 -21.610001 0.000000 6.0- M V30 20000 -20.780001 0.000000 0.000000 0.000000 0.000000) BRKXYZ=(9 8.1700- M V30 00 -20.780001 0.000000 8.170000 -21.610001 0.000000 0.000000 0.000000 - M V30 0.000000) PATOMS=(3 360 359 361) MULT=5 M V30 9 MUL 9 ATOMS=(40 364 363 365 366 386 387 388 389 390 391 392 393 394 - M V30 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 41- M V30 2 413 414 415 416 417 418 419 420 421) XBONDS=(2 284 342) BRKXYZ=(9 8.- M V30 880000 -21.610001 0.000000 8.880000 -20.780001 0.000000 0.000000 0.000- M V30 000 0.000000) BRKXYZ=(9 11.750000 -20.780001 0.000000 11.750000 -21.61- M V30 0001 0.000000 0.000000 0.000000 0.000000) PATOMS=(4 364 363 365 366) M- M V30 ULT=10 M V30 10 SRU 10 ATOMS=(4 326 325 324 327) XBONDS=(2 248 244) BRKXYZ=(9 5.300- M V30 000 -17.889999 0.000000 5.300000 -17.059999 0.000000 0.000000 0.000000- M V30 0.000000) BRKXYZ=(9 8.170000 -17.059999 0.000000 8.170000 -17.889999 - M V30 0.000000 0.000000 0.000000 0.000000) CONNECT=EU LABEL=Z M V30 11 SRU 11 ATOMS=(1 337) XBONDS=(2 258 257) BRKXYZ=(9 3.870000 -12.9200- M V30 00 0.000000 3.870000 -12.100000 0.000000 0.000000 0.000000 0.000000) B- M V30 RKXYZ=(9 4.590000 -12.100000 0.000000 4.590000 -12.920000 0.000000 0.0- M V30 00000 0.000000 0.000000) CONNECT=EU LABEL=Z M V30 END SGROUP M V30 END CTAB M END ****** remove second atom from sgroup and sgroup itself******** -INDIGO-01000000002D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 420 341 10 0 0 M V30 BEGIN ATOM M V30 1 C 17.148 -12.6449 0.0 0 M V30 2 C 17.7896 -13.1664 0.0 0 CFG=3 M V30 3 C 17.6586 -13.9827 0.0 0 CFG=2 M V30 4 C 16.8862 -14.2776 0.0 0 CFG=2 M V30 5 N 16.2447 -13.756 0.0 0 MASS=14 M V30 6 C 16.3756 -12.9396 0.0 0 CFG=1 M V30 7 C 15.734 -12.4181 0.0 0 M V30 8 O 16.7553 -15.0939 0.0 0 M V30 9 C 18.3002 -14.5043 0.0 0 M V30 10 C 18.1692 -15.3207 0.0 0 M V30 11 C 19.0726 -14.2095 0.0 0 M V30 12 C 17.2789 -11.8285 0.0 0 M V30 13 C 18.562 -12.8716 0.0 0 M V30 14 N 15.4722 -14.0508 0.0 0 MASS=15 M V30 15 C 15.3413 -14.8672 0.0 0 MASS=14 M V30 16 C 14.5689 -15.162 0.0 0 CFG=1 M V30 17 C 14.438 -15.9783 0.0 0 CFG=1 M V30 18 C 15.0795 -16.4999 0.0 0 M V30 19 C 14.9486 -17.3162 0.0 0 M V30 20 C 15.5902 -17.8378 0.0 0 CHG=-1 M V30 21 C 14.1761 -17.6111 0.0 0 CHG=1 M V30 22 C 15.8519 -16.2051 0.0 0 RAD=3 MASS=13 M V30 23 C 13.6655 -16.2731 0.0 0 RAD=2 M V30 24 C 13.9274 -14.6405 0.0 0 RAD=1 M V30 25 C 15.9829 -15.3888 0.0 0 M V30 26 C 19.2035 -13.3931 0.0 0 M V30 27 C 25.0307 -10.4954 0.0 0 M V30 28 SDF 24.6174 -11.2115 0.0 0 M V30 29 C 25.0307 -11.9275 0.0 0 M V30 30 SDF 23.7906 -11.2115 0.0 0 M V30 31 C 18.6929 -12.0553 0.0 0 M V30 32 C 19.4653 -11.7605 0.0 0 ATTCHPT=1 M V30 33 C 19.5963 -10.9441 0.0 0 MASS=11 M V30 34 R# 20.3687 -10.6493 0.0 0 RGROUPS=(1 2) M V30 35 C 21.1411 -10.3544 0.0 0 MASS=15 M V30 36 R# 21.272 -9.5381 0.0 0 RGROUPS=(1 1) M V30 37 R# 21.7827 -10.876 0.0 0 RGROUPS=(1 5) M V30 38 C 18.9547 -10.4225 0.0 0 MASS=10 M V30 39 C 14.9616 -12.7129 0.0 0 CFG=2 M V30 40 P 15.8649 -11.6018 0.0 0 M V30 41 N 14.1892 -13.0077 0.0 0 M V30 42 C 14.6668 -11.9405 0.0 0 M V30 43 O 15.2564 -13.4854 0.0 0 M V30 44 C 18.8108 -15.8422 0.0 0 M V30 45 C 17.3968 -15.6155 0.0 0 M V30 46 C 19.5833 -15.5474 0.0 0 M V30 47 C 18.6799 -16.6586 0.0 0 M V30 48 C 29.7552 -10.4403 0.0 0 M V30 49 C 29.3418 -9.7244 0.0 0 M V30 50 C 28.9284 -9.0083 0.0 0 M V30 51 C 28.1017 -9.0083 0.0 0 M V30 52 C 29.7552 -11.8724 0.0 0 M V30 53 C 29.3418 -12.5884 0.0 0 M V30 54 C 28.9284 -13.3044 0.0 0 M V30 55 C 29.3418 -11.1564 0.0 0 M V30 56 C 29.3418 -14.0204 0.0 0 M V30 57 C 28.5151 -11.1564 0.0 0 M V30 58 C 27.6883 -11.1564 0.0 0 M V30 59 C 27.2749 -10.4403 0.0 0 M V30 60 O 27.2749 -11.8724 0.0 0 M V30 61 C 34.0663 -11.2115 0.0 0 M V30 62 C 33.2395 -11.2115 0.0 0 M V30 63 C 32.4128 -11.2115 0.0 0 M V30 64 O 31.9994 -11.9275 0.0 0 M V30 65 C 31.9994 -10.4954 0.0 0 M V30 66 C 34.4797 -10.4954 0.0 0 M V30 67 S 34.4797 -11.9275 0.0 0 M V30 68 C 15.055 -20.9466 0.0 0 M V30 69 C 14.2282 -20.9466 0.0 0 M V30 70 C 13.4014 -20.9466 0.0 0 M V30 71 O 12.988 -21.6626 0.0 0 M V30 72 C 15.4683 -20.2305 0.0 0 M V30 73 S 15.4683 -21.6626 0.0 0 M V30 74 C 19.0264 -21.36 0.0 0 M V30 75 C 19.7424 -21.7734 0.0 0 M V30 76 C 20.4584 -21.36 0.0 0 M V30 77 C 20.4584 -20.5332 0.0 0 M V30 78 C 19.7424 -20.1198 0.0 0 M V30 79 C 19.0264 -20.5332 0.0 0 M V30 80 N 21.2447 -21.6155 0.0 0 CHG=1 M V30 81 C 21.7307 -20.9466 0.0 0 M V30 82 N 21.2447 -20.2777 0.0 0 M V30 83 C 17.5944 -21.36 0.0 0 M V30 84 C 18.3104 -21.7734 0.0 0 M V30 85 C 18.3104 -20.1198 0.0 0 M V30 86 C 17.5944 -20.5332 0.0 0 M V30 87 C 21.5002 -19.4914 0.0 0 M V30 88 C 21.5002 -22.4018 0.0 0 M V30 89 O 24.5256 -20.4983 0.0 0 CHG=1 M V30 90 C 25.1945 -20.9843 0.0 0 M V30 91 C 24.939 -21.7706 0.0 0 M V30 92 C 24.1122 -21.7706 0.0 0 M V30 93 C 23.8567 -20.9843 0.0 0 M V30 94 C 26.383 -13.3579 0.0 0 M V30 95 C 27.099 -13.7713 0.0 0 M V30 96 C 27.099 -14.598 0.0 0 M V30 97 O 26.383 -15.0114 0.0 0 M V30 98 B 25.6669 -14.598 0.0 0 M V30 99 C 25.6669 -13.7713 0.0 0 M V30 100 C 24.5256 -19.6715 0.0 0 M V30 101 C 17.9075 -16.9534 0.0 0 M V30 102 C 17.2659 -16.4318 0.0 0 M V30 103 C 29.7304 -16.197 0.0 0 M V30 104 C 30.5407 -16.3613 0.0 0 M V30 105 C 31.2264 -16.8232 0.0 0 M V30 106 C 31.6832 -17.5123 0.0 0 M V30 107 C 31.8416 -18.3238 0.0 0 M V30 108 C 31.3797 -19.0095 0.0 0 M V30 109 C 31.2154 -19.8198 0.0 0 M V30 110 C 30.5263 -20.2766 0.0 0 M V30 111 C 29.7148 -20.4349 0.0 0 M V30 112 C 29.0291 -19.9731 0.0 0 M V30 113 C 28.2188 -19.8088 0.0 0 M V30 114 C 27.7619 -19.1197 0.0 0 M V30 115 C 27.6036 -18.3082 0.0 0 M V30 116 C 28.0655 -17.6224 0.0 0 M V30 117 C 28.2298 -16.8122 0.0 0 M V30 118 C 28.9189 -16.3553 0.0 0 M V30 119 S 33.318 -15.9056 0.0 0 M V30 120 C 34.0339 -15.4922 0.0 0 M V30 121 N 34.75 -15.9056 0.0 0 M V30 122 C 34.75 -16.7324 0.0 0 M V30 123 C 34.0339 -17.1458 0.0 0 M V30 124 C 33.318 -16.7324 0.0 0 M V30 125 C 34.0339 -14.6654 0.0 0 M V30 126 C 34.0339 -13.8386 0.0 0 M V30 127 C 34.0339 -13.0119 0.0 0 M V30 128 C 13.4036 -8.5831 0.0 0 M V30 129 C 12.8362 -9.1806 0.0 0 M V30 130 C 13.1275 -9.9617 0.0 0 M V30 131 C 13.9267 -9.9617 0.0 0 M V30 132 C 14.6673 -9.823 0.0 0 M V30 133 C 14.236 -9.1096 0.0 0 M V30 134 C 14.9813 -8.5971 0.0 0 M V30 135 C 15.3695 -10.2415 0.0 0 M V30 136 C 15.9762 -9.6667 0.0 0 M V30 137 C 15.8055 -8.8491 0.0 0 M V30 138 C 13.818 -10.7901 0.0 0 M V30 139 C 14.4462 -11.3889 0.0 0 M V30 140 C 15.2234 -11.0802 0.0 0 M V30 141 C 12.3587 -9.9019 0.0 0 M V30 142 C 12.1054 -10.7072 0.0 0 M V30 143 C 12.9843 -10.7901 0.0 0 M V30 144 C 12.273 -8.5175 0.0 0 M V30 145 C 11.8528 -9.0489 0.0 0 M V30 146 C 11.5902 -9.7105 0.0 0 M V30 147 C 13.004 -7.3741 0.0 0 M V30 148 C 12.6051 -7.902 0.0 0 M V30 149 C 13.7412 -7.9055 0.0 0 M V30 150 C 14.1723 -7.3751 0.0 0 M V30 151 C 14.9813 -7.7465 0.0 0 M V30 152 C 11.8442 -7.2747 0.0 0 M V30 153 C 11.5548 -8.0131 0.0 0 M V30 154 C 11.3125 -8.6869 0.0 0 M V30 155 C 10.8884 -9.2606 0.0 0 M V30 156 C 10.5159 -9.9408 0.0 0 M V30 157 C 11.2695 -10.4075 0.0 0 M V30 158 C 10.8887 -11.125 0.0 0 M V30 159 C 11.6962 -11.4526 0.0 0 M V30 160 C 10.1197 -10.6722 0.0 0 M V30 161 C 9.7217 -11.4156 0.0 0 M V30 162 C 10.4488 -11.8391 0.0 0 M V30 163 C 10.3365 -8.6486 0.0 0 M V30 164 C 9.8317 -9.3388 0.0 0 M V30 165 C 9.532 -10.0754 0.0 0 M V30 166 C 10.754 -7.8312 0.0 0 M V30 167 C 9.9911 -7.9344 0.0 0 M V30 168 C 11.1847 -6.1769 0.0 0 M V30 169 C 10.9787 -7.0025 0.0 0 M V30 170 C 11.9596 -6.3896 0.0 0 M V30 171 C 12.6983 -6.0202 0.0 0 M V30 172 C 13.3338 -6.5358 0.0 0 M V30 173 C 13.9502 -6.2878 0.0 0 M V30 174 C 14.4057 -6.6719 0.0 0 M V30 175 C 9.3159 -7.5703 0.0 0 M V30 176 C 8.7916 -8.2269 0.0 0 M V30 177 C 8.9902 -9.0874 0.0 0 M V30 178 C 8.1803 -8.8586 0.0 0 M V30 179 C 7.949 -9.6426 0.0 0 M V30 180 C 8.7454 -9.9361 0.0 0 M V30 181 C 8.4303 -10.7386 0.0 0 M V30 182 C 8.8792 -11.4156 0.0 0 M V30 183 C 19.2645 -17.2432 0.0 0 M V30 184 P 19.0505 -18.0418 0.0 0 CHG=-2 M V30 185 P 20.0913 -17.2432 0.0 0 CHG=2 M V30 186 W 22.5846 -15.6997 0.0 0 CHG=5 M V30 187 W 24.1201 -15.6111 0.0 0 CHG=-5 M V30 188 C 24.9173 -17.8553 0.0 0 M V30 189 C 24.0905 -17.8553 0.0 0 M V30 190 C 23.2637 -17.8553 0.0 0 M V30 191 O 22.8503 -18.5713 0.0 0 M V30 192 C 22.8503 -17.1392 0.0 0 M V30 193 C 25.3307 -17.1392 0.0 0 M V30 194 S 25.3307 -18.5713 0.0 0 M V30 195 Ag 51.912 -25.5029 0.0 0 M V30 196 T 40.1825 -10.4037 0.0 0 M V30 197 Ar 50.1716 -13.0836 0.0 0 M V30 198 Xe 50.1131 -15.6241 0.0 0 M V30 199 Mn 44.3999 -18.492 0.0 0 M V30 200 Zn 50.1365 -22.6918 0.0 0 M V30 201 Cu 50.1373 -26.8517 0.0 0 M V30 202 B 40.1867 -11.7274 0.0 0 M V30 203 Kr 50.1524 -14.3538 0.0 0 M V30 204 Pd 50.0956 -19.7864 0.0 0 M V30 205 Rn 50.1048 -17.0003 0.0 0 M V30 206 Pt 50.1248 -21.2687 0.0 0 M V30 207 Cd 50.1407 -24.0916 0.0 0 M V30 208 H 36.1797 -10.4555 0.0 0 M V30 209 Li 36.1906 -11.6772 0.0 0 M V30 210 Na 36.178 -13.0845 0.0 0 M V30 211 K 36.178 -14.3413 0.0 0 M V30 212 Rb 36.1488 -15.6233 0.0 0 M V30 213 Cs 36.1154 -17.0054 0.0 0 M V30 214 Sc 36.1196 -18.5253 0.0 0 M V30 215 Y 36.1154 -19.7864 0.0 0 M V30 216 La 36.1196 -21.2437 0.0 0 M V30 217 Ce 36.1028 -22.6802 0.0 0 M V30 218 Tb 36.1113 -24.0623 0.0 0 M V30 219 Th 36.0862 -25.5697 0.0 0 M V30 220 Bk 36.0862 -26.956 0.0 0 M V30 221 D 38.2868 -10.4371 0.0 0 M V30 222 Be 38.2868 -11.7065 0.0 0 M V30 223 Mg 38.2534 -13.1053 0.0 0 M V30 224 Ca 38.2158 -14.3205 0.0 0 M V30 225 Sr 38.2199 -15.6191 0.0 0 M V30 226 Ba 38.2199 -17.0346 0.0 0 M V30 227 Ti 38.2366 -18.5212 0.0 0 M V30 228 Zr 38.2074 -19.8198 0.0 0 M V30 229 Hf 38.2158 -21.2437 0.0 0 M V30 230 Pr 38.2158 -22.7053 0.0 0 M V30 231 Dy 38.1782 -24.0665 0.0 0 M V30 232 Pa 38.1657 -25.5447 0.0 0 M V30 233 Cf 38.1573 -26.9435 0.0 0 M V30 234 He 50.2042 -10.4161 0.0 0 M V30 235 Ne 50.1749 -11.6864 0.0 0 M V30 236 Al 40.1867 -13.0928 0.0 0 M V30 237 Ga 40.1867 -14.3623 0.0 0 M V30 238 In 40.1575 -15.6358 0.0 0 M V30 239 Tl 40.1867 -17.0388 0.0 0 M V30 240 V 40.1909 -18.5212 0.0 0 M V30 241 Nb 40.1909 -19.8198 0.0 0 M V30 242 Ta 40.1909 -21.2437 0.0 0 M V30 243 Nd 40.1909 -22.7053 0.0 0 M V30 244 Ho 40.1909 -24.0582 0.0 0 M V30 245 U 40.2034 -25.5238 0.0 0 M V30 246 Es 40.17 -26.9269 0.0 0 M V30 247 Fr 42.3037 -10.412 0.0 0 M V30 248 C 42.2912 -11.7148 0.0 0 M V30 249 Si 42.2912 -13.0803 0.0 0 M V30 250 Ge 42.2621 -14.3455 0.0 0 M V30 251 Sn 42.2912 -15.6233 0.0 0 M V30 252 Pb 42.2912 -17.0388 0.0 0 M V30 253 Cr 42.2661 -18.492 0.0 0 M V30 254 Mo 42.2746 -19.8282 0.0 0 M V30 255 W 42.3413 -21.273 0.0 0 M V30 256 Pm 42.333 -22.676 0.0 0 M V30 257 Er 42.3664 -24.0457 0.0 0 M V30 258 Np 42.3706 -25.5655 0.0 0 M V30 259 Fm 42.333 -26.956 0.0 0 M V30 260 Ra 44.3165 -10.4078 0.0 0 M V30 261 N 44.3415 -11.6856 0.0 0 M V30 262 P 44.3582 -13.0803 0.0 0 M V30 263 As 44.3415 -14.3497 0.0 0 M V30 264 Sb 44.3666 -15.6024 0.0 0 M V30 265 Bi 44.3707 -17.0388 0.0 0 M V30 266 Fe 46.4043 -18.4627 0.0 0 M V30 267 Tc 44.425 -19.8323 0.0 0 M V30 268 Re 44.3958 -21.2396 0.0 0 M V30 269 Sm 44.3916 -22.6968 0.0 0 M V30 270 Tm 44.3999 -24.0582 0.0 0 M V30 271 Pu 44.4292 -25.5655 0.0 0 M V30 272 Md 44.4501 -26.9352 0.0 0 M V30 273 Ac 46.4001 -10.412 0.0 0 M V30 274 O 46.4085 -11.6856 0.0 0 M V30 275 S 46.4168 -13.0803 0.0 0 M V30 276 Se 46.4376 -14.3497 0.0 0 M V30 277 Te 46.4085 -15.6233 0.0 0 M V30 278 Po 46.4376 -17.0305 0.0 0 M V30 279 Ni 50.1373 -18.4837 0.0 0 M V30 280 Ru 46.4293 -19.8491 0.0 0 M V30 281 Os 46.4293 -21.2396 0.0 0 M V30 282 Eu 46.4627 -22.6968 0.0 0 M V30 283 Yb 46.4837 -24.0164 0.0 0 M V30 284 Am 46.4711 -25.5363 0.0 0 M V30 285 No 46.5087 -26.9435 0.0 0 M V30 286 Rf 48.2749 -10.4455 0.0 0 M V30 287 F 48.3001 -11.6689 0.0 0 M V30 288 Cl 48.3001 -13.1512 0.0 0 M V30 289 Br 48.2791 -14.3497 0.0 0 M V30 290 I 48.3209 -15.6108 0.0 0 M V30 291 At 48.3001 -17.0013 0.0 0 M V30 292 Co 48.3001 -18.4627 0.0 0 M V30 293 Rh 48.3543 -19.8198 0.0 0 M V30 294 Ir 48.3835 -21.2687 0.0 0 M V30 295 Gd 48.3777 -22.6976 0.0 0 M V30 296 Lu 48.4003 -23.9913 0.0 0 M V30 297 Cm 48.3668 -25.5372 0.0 0 M V30 298 Lr 48.3961 -26.9243 0.0 0 M V30 299 Hg 50.1516 -25.5037 0.0 0 M V30 300 Au 51.9078 -26.9227 0.0 0 M V30 301 C 8.5293 -13.9576 0.0 0 M V30 302 C 9.2453 -13.5442 0.0 0 M V30 303 C 9.9613 -13.9576 0.0 0 M V30 304 C 10.6773 -13.5442 0.0 0 M V30 305 C 11.3933 -13.9576 0.0 0 M V30 306 C 12.1093 -13.5442 0.0 0 M V30 307 N 12.8254 -13.9576 0.0 0 M V30 308 C 9.9613 -14.7843 0.0 0 M V30 309 C 9.2453 -15.1977 0.0 0 M V30 310 C 10.5459 -15.3689 0.0 0 M V30 311 C 9.2453 -16.0245 0.0 0 M V30 312 C 9.8299 -16.6091 0.0 0 M V30 313 N 10.5459 -16.1957 0.0 0 M V30 314 N 7.8132 -13.5442 0.0 0 M V30 315 C 8.5293 -14.7843 0.0 0 M V30 316 C 9.2453 -12.7174 0.0 0 M V30 317 C 10.6773 -12.7174 0.0 0 M V30 318 N 11.3933 -14.7843 0.0 0 M V30 319 C 7.8133 -15.1977 0.0 0 M V30 320 C 7.8133 -16.0245 0.0 0 M V30 321 C 8.5293 -16.4379 0.0 0 M V30 322 C 8.5293 -17.2647 0.0 0 M V30 323 C 7.8133 -17.678 0.0 0 M V30 324 C 7.0973 -17.2647 0.0 0 M V30 325 C 6.3812 -17.678 0.0 0 M V30 326 C 5.6652 -17.2647 0.0 0 M V30 327 C 4.9492 -17.678 0.0 0 M V30 328 C 4.2332 -17.2647 0.0 0 M V30 329 C 4.2332 -16.4379 0.0 0 M V30 330 C 3.5172 -16.0245 0.0 0 M V30 331 C 3.5172 -15.1977 0.0 0 M V30 332 C 4.2332 -14.7843 0.0 0 M V30 333 C 4.2332 -13.9576 0.0 0 M V30 334 C 4.9492 -13.5442 0.0 0 M V30 335 C 4.9492 -12.7174 0.0 0 M V30 336 C 4.2332 -12.304 0.0 0 M V30 337 C 3.5172 -12.7174 0.0 0 M V30 338 C 3.5172 -13.5442 0.0 0 M V30 339 C 2.8012 -13.9576 0.0 0 M V30 340 C 2.0852 -13.5442 0.0 0 M V30 341 C 1.3692 -13.9576 0.0 0 M V30 342 C 1.3692 -14.7843 0.0 0 M V30 343 C 0.6532 -15.1977 0.0 0 M V30 344 C 0.6532 -16.0245 0.0 0 M V30 345 C 1.3692 -16.4379 0.0 0 M V30 346 C 1.3692 -17.2647 0.0 0 M V30 347 C 0.6532 -17.678 0.0 0 M V30 348 C 0.6532 -18.5048 0.0 0 M V30 349 C 1.3692 -18.9182 0.0 0 M V30 350 C 1.3692 -19.745 0.0 0 M V30 351 C 2.0852 -20.1584 0.0 0 M V30 352 C 2.0852 -20.9851 0.0 0 M V30 353 C 2.8012 -21.3985 0.0 0 M V30 354 C 3.5172 -20.9851 0.0 0 M V30 355 C 4.2332 -21.3985 0.0 0 M V30 356 C 4.9492 -20.9851 0.0 0 M V30 357 C 5.6652 -21.3985 0.0 0 M V30 358 C 6.3812 -20.9851 0.0 0 M V30 359 C 7.0973 -21.3985 0.0 0 M V30 360 C 7.8133 -20.9851 0.0 0 M V30 361 C 8.5293 -21.3985 0.0 0 M V30 362 C 9.2453 -20.9851 0.0 0 M V30 363 C 9.9613 -21.3985 0.0 0 M V30 364 C 10.6773 -20.9851 0.0 0 M V30 365 C 11.3933 -21.3985 0.0 0 M V30 366 C 12.1093 -20.9851 0.0 0 M V30 367 C 12.1093 -20.1584 0.0 0 M V30 368 C 12.8253 -19.745 0.0 0 M V30 369 C 12.8727 -20.4034 0.0 0 M V30 370 C 4.2332 -21.3985 0.0 0 M V30 371 C 3.5172 -20.9851 0.0 0 M V30 372 C 4.9492 -20.9851 0.0 0 M V30 373 C 7.0973 -21.3985 0.0 0 M V30 374 C 6.3812 -20.9851 0.0 0 M V30 375 C 7.8133 -20.9851 0.0 0 M V30 376 C 7.0973 -21.3985 0.0 0 M V30 377 C 6.3812 -20.9851 0.0 0 M V30 378 C 7.8133 -20.9851 0.0 0 M V30 379 C 7.0973 -21.3985 0.0 0 M V30 380 C 6.3812 -20.9851 0.0 0 M V30 381 C 7.8133 -20.9851 0.0 0 M V30 382 C 7.0973 -21.3985 0.0 0 M V30 383 C 6.3812 -20.9851 0.0 0 M V30 384 C 7.8133 -20.9851 0.0 0 M V30 385 C 9.9613 -21.3985 0.0 0 M V30 386 C 9.2453 -20.9851 0.0 0 M V30 387 C 10.6773 -20.9851 0.0 0 M V30 388 C 11.3933 -21.3985 0.0 0 M V30 389 C 9.9613 -21.3985 0.0 0 M V30 390 C 9.2453 -20.9851 0.0 0 M V30 391 C 10.6773 -20.9851 0.0 0 M V30 392 C 11.3933 -21.3985 0.0 0 M V30 393 C 9.9613 -21.3985 0.0 0 M V30 394 C 9.2453 -20.9851 0.0 0 M V30 395 C 10.6773 -20.9851 0.0 0 M V30 396 C 11.3933 -21.3985 0.0 0 M V30 397 C 9.9613 -21.3985 0.0 0 M V30 398 C 9.2453 -20.9851 0.0 0 M V30 399 C 10.6773 -20.9851 0.0 0 M V30 400 C 11.3933 -21.3985 0.0 0 M V30 401 C 9.9613 -21.3985 0.0 0 M V30 402 C 9.2453 -20.9851 0.0 0 M V30 403 C 10.6773 -20.9851 0.0 0 M V30 404 C 11.3933 -21.3985 0.0 0 M V30 405 C 9.9613 -21.3985 0.0 0 M V30 406 C 9.2453 -20.9851 0.0 0 M V30 407 C 10.6773 -20.9851 0.0 0 M V30 408 C 11.3933 -21.3985 0.0 0 M V30 409 C 9.9613 -21.3985 0.0 0 M V30 410 C 9.2453 -20.9851 0.0 0 M V30 411 C 10.6773 -20.9851 0.0 0 M V30 412 C 11.3933 -21.3985 0.0 0 M V30 413 C 9.9613 -21.3985 0.0 0 M V30 414 C 9.2453 -20.9851 0.0 0 M V30 415 C 10.6773 -20.9851 0.0 0 M V30 416 C 11.3933 -21.3985 0.0 0 M V30 417 C 9.9613 -21.3985 0.0 0 M V30 418 C 9.2453 -20.9851 0.0 0 M V30 419 C 10.6773 -20.9851 0.0 0 M V30 420 C 11.3933 -21.3985 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 4 5 M V30 5 1 5 6 M V30 6 1 1 6 M V30 7 1 6 7 CFG=1 M V30 8 1 4 8 CFG=1 M V30 9 1 3 9 CFG=1 M V30 10 1 9 10 M V30 11 1 9 11 M V30 12 1 1 12 M V30 13 1 2 13 CFG=2 M V30 14 1 5 14 M V30 15 1 14 15 M V30 16 1 15 16 M V30 17 1 16 17 M V30 18 1 17 18 M V30 19 2 18 19 M V30 20 1 19 20 M V30 21 1 19 21 M V30 22 1 18 22 M V30 23 1 17 23 CFG=1 M V30 24 1 16 24 CFG=1 M V30 25 1 15 25 M V30 26 1 11 26 M V30 27 1 27 28 M V30 28 1 28 29 M V30 29 1 28 30 M V30 30 1 13 31 M V30 31 2 31 32 M V30 32 1 32 33 M V30 33 1 33 34 M V30 34 1 34 35 M V30 35 1 35 36 M V30 36 1 35 37 M V30 37 1 33 38 M V30 38 1 7 39 M V30 39 1 7 40 M V30 40 1 39 41 M V30 41 1 39 42 CFG=1 M V30 42 1 39 43 CFG=1 M V30 43 1 10 44 M V30 44 1 10 45 M V30 45 1 44 46 M V30 46 1 44 47 M V30 47 2 48 49 M V30 48 2 49 50 M V30 49 1 48 55 M V30 50 1 50 51 CFG=1 M V30 51 2 52 53 M V30 52 2 53 54 M V30 53 1 52 55 M V30 54 1 54 56 CFG=3 M V30 55 2 55 57 M V30 56 2 57 58 M V30 57 1 58 59 CFG=3 M V30 58 1 58 60 M V30 59 2 61 62 M V30 60 2 62 63 M V30 61 1 63 64 M V30 62 1 63 65 M V30 63 1 61 66 CFG=3 M V30 64 1 61 67 M V30 65 2 68 69 M V30 66 2 69 70 M V30 67 1 70 71 M V30 68 1 68 72 CFG=1 M V30 69 1 68 73 M V30 70 1 74 75 M V30 71 2 75 76 M V30 72 2 77 78 M V30 73 1 78 79 M V30 74 1 77 82 M V30 75 1 77 76 M V30 76 1 76 80 M V30 77 2 80 81 M V30 78 1 81 82 M V30 79 2 79 85 M V30 80 1 74 79 M V30 81 2 84 74 M V30 82 1 83 84 M V30 83 1 85 86 M V30 84 2 83 86 M V30 85 1 82 87 M V30 86 1 80 88 M V30 87 1 89 90 M V30 88 2 90 91 M V30 89 1 91 92 M V30 90 2 92 93 M V30 91 1 89 93 M V30 92 1 94 95 M V30 93 2 95 96 M V30 94 1 96 97 M V30 95 1 97 98 M V30 96 1 98 99 M V30 97 2 94 99 M V30 98 1 89 100 M V30 99 2 47 101 M V30 100 1 101 102 M V30 101 1 103 104 M V30 102 1 104 105 M V30 103 1 105 106 M V30 104 2 106 107 M V30 105 1 107 108 M V30 106 2 108 109 M V30 107 1 109 110 M V30 108 2 110 111 M V30 109 1 111 112 M V30 110 2 112 113 M V30 111 1 113 114 M V30 112 2 114 115 M V30 113 1 115 116 M V30 114 2 116 117 M V30 115 1 118 117 CFG=2 M V30 116 2 118 103 M V30 117 1 119 120 M V30 118 1 120 121 M V30 119 1 121 122 M V30 120 1 122 123 M V30 121 3 123 124 M V30 122 1 119 124 M V30 123 1 120 125 M V30 124 3 125 126 M V30 125 1 126 127 M V30 126 1 133 132 M V30 127 1 135 136 M V30 128 1 136 137 M V30 129 1 134 137 M V30 130 1 140 135 M V30 131 1 132 135 M V30 132 1 132 131 M V30 133 1 138 139 M V30 134 1 139 140 M V30 135 1 143 138 M V30 136 1 138 131 M V30 137 1 130 131 M V30 138 1 142 143 M V30 139 1 141 130 M V30 140 1 130 129 M V30 141 1 140 40 M V30 142 1 144 129 M V30 143 1 129 128 M V30 144 1 149 128 M V30 145 1 128 133 M V30 146 1 133 134 M V30 147 1 134 151 M V30 148 1 150 151 M V30 149 1 144 148 M V30 150 1 145 144 M V30 151 1 154 145 M V30 152 1 146 145 M V30 153 1 146 157 M V30 154 1 159 142 M V30 155 1 146 141 M V30 156 1 142 141 M V30 157 1 158 159 M V30 158 1 156 157 M V30 159 1 158 157 M V30 160 1 162 158 M V30 161 1 161 162 M V30 162 1 160 156 M V30 163 1 156 155 M V30 164 1 163 155 M V30 165 1 155 154 M V30 166 1 154 153 M V30 167 1 166 153 M V30 168 1 153 152 M V30 169 1 168 169 M V30 170 1 168 170 M V30 171 1 171 170 M V30 172 1 170 152 M V30 173 1 148 152 M V30 174 1 148 147 M V30 175 1 171 172 M V30 176 1 173 172 M V30 177 1 172 147 M V30 178 1 147 149 M V30 179 1 149 150 M V30 180 1 150 174 M V30 181 1 173 174 M V30 182 1 166 169 M V30 183 1 167 166 M V30 184 1 175 176 M V30 185 1 164 163 M V30 186 1 175 167 M V30 187 1 163 167 M V30 188 1 176 177 M V30 189 1 177 178 M V30 190 1 177 164 M V30 191 1 165 164 M V30 192 1 178 179 M V30 193 1 179 180 M V30 194 1 180 181 M V30 195 1 165 180 M V30 196 1 182 161 M V30 197 1 165 160 M V30 198 1 161 160 M V30 199 1 181 182 M V30 200 1 153 144 M V30 201 1 155 146 M V30 202 1 166 163 M V30 203 1 129 141 M V30 204 1 169 152 M V30 205 1 148 128 M V30 206 1 156 164 M V30 207 1 160 158 M V30 208 1 157 142 M V30 209 1 130 143 M V30 210 1 133 131 M V30 211 1 177 180 M V30 212 1 47 183 M V30 213 1 183 184 M V30 214 1 183 185 M V30 215 2 188 189 M V30 216 2 189 190 M V30 217 1 190 191 M V30 218 1 190 192 M V30 219 1 188 193 M V30 220 1 188 194 M V30 221 1 301 302 M V30 222 1 302 303 M V30 223 1 303 304 M V30 224 1 304 305 M V30 225 1 305 306 M V30 226 1 306 307 M V30 227 1 303 308 M V30 228 1 308 309 M V30 229 2 308 310 M V30 230 2 309 311 M V30 231 1 311 312 M V30 232 2 312 313 M V30 233 1 310 313 M V30 234 1 301 314 M V30 235 1 301 315 M V30 236 1 302 316 M V30 237 1 304 317 M V30 238 1 305 318 M V30 239 1 315 319 M V30 240 1 319 320 M V30 241 1 320 321 M V30 242 1 321 322 M V30 243 1 322 323 M V30 244 1 323 324 M V30 245 1 324 325 M V30 246 1 325 326 M V30 247 1 326 327 M V30 248 1 327 328 M V30 249 1 328 329 M V30 250 1 329 330 M V30 251 1 330 331 M V30 252 1 331 332 M V30 253 1 332 333 M V30 254 1 333 334 M V30 255 1 334 335 M V30 256 1 335 336 M V30 257 1 336 337 M V30 258 1 337 338 M V30 259 1 338 339 M V30 260 1 339 340 M V30 261 1 340 341 M V30 262 1 341 342 M V30 263 1 342 343 M V30 264 1 343 344 M V30 265 1 344 345 M V30 266 1 345 346 M V30 267 1 346 347 M V30 268 1 347 348 M V30 269 1 348 349 M V30 270 1 349 350 M V30 271 1 350 351 M V30 272 1 351 352 M V30 273 1 352 353 M V30 274 1 354 355 M V30 275 1 355 356 M V30 276 1 356 357 M V30 277 1 358 359 M V30 278 1 359 360 M V30 279 1 360 361 M V30 280 1 362 363 M V30 281 1 363 364 M V30 282 1 364 365 M V30 283 1 365 366 M V30 284 1 366 367 M V30 285 1 367 368 M V30 286 1 368 369 M V30 287 1 70 369 M V30 288 1 371 370 M V30 289 1 370 372 M V30 290 1 354 372 M V30 291 1 371 353 M V30 292 1 374 373 M V30 293 1 373 375 M V30 294 1 375 377 M V30 295 1 377 376 M V30 296 1 376 378 M V30 297 1 378 380 M V30 298 1 380 379 M V30 299 1 379 381 M V30 300 1 381 383 M V30 301 1 383 382 M V30 302 1 382 384 M V30 303 1 358 384 M V30 304 1 374 357 M V30 305 1 386 385 M V30 306 1 385 387 M V30 307 1 387 388 M V30 308 1 388 390 M V30 309 1 390 389 M V30 310 1 389 391 M V30 311 1 391 392 M V30 312 1 392 394 M V30 313 1 394 393 M V30 314 1 393 395 M V30 315 1 395 396 M V30 316 1 396 398 M V30 317 1 398 397 M V30 318 1 397 399 M V30 319 1 399 400 M V30 320 1 400 402 M V30 321 1 402 401 M V30 322 1 401 403 M V30 323 1 403 404 M V30 324 1 404 406 M V30 325 1 406 405 M V30 326 1 405 407 M V30 327 1 407 408 M V30 328 1 408 410 M V30 329 1 410 409 M V30 330 1 409 411 M V30 331 1 411 412 M V30 332 1 412 414 M V30 333 1 414 413 M V30 334 1 413 415 M V30 335 1 415 416 M V30 336 1 416 418 M V30 337 1 418 417 M V30 338 1 417 419 M V30 339 1 419 420 M V30 340 1 362 420 M V30 341 1 386 361 M V30 END BOND M V30 BEGIN COLLECTION M V30 MDLV30/STEREL1 ATOMS=(2 3 4) M V30 MDLV30/STEABS ATOMS=(2 6 17) M V30 MDLV30/STEREL2 ATOMS=(1 16) M V30 MDLV30/STERAC2 ATOMS=(1 39) M V30 END COLLECTION M V30 BEGIN SGROUP M V30 1 SUP 1 ATOMS=(6 308 309 310 311 312 313) XBONDS=(1 227) BRKXYZ=(9 9.4- M V30 10000 -14.370000 0.000000 10.510000 -14.370000 0.000000 0.000000 0.000- M V30 000 0.000000) BRKXYZ=(9 11.060000 -14.270000 0.000000 11.060000 -17.12- M V30 0001 0.000000 0.000000 0.000000 0.000000) LABEL=PhN ESTATE=E M V30 2 DAT 2 ATOMS=(6 84 74 75 79 85 78) CBONDS=(5 81 70 80 79 73) FIELDNAM- M V30 E=comment FIELDDISP=" -1.8442 -1.4984 DR ALL 1 1 " F- M V30 IELDDATA="Selection" M V30 3 SRU 3 ATOMS=(3 111 110 112) XBONDS=(2 110 107) BRKXYZ=(9 28.620001 -- M V30 20.309999 0.000000 28.620001 -19.480000 0.000000 0.000000 0.000000 0.0- M V30 00000) BRKXYZ=(9 30.870001 -19.639999 0.000000 30.870001 -20.459999 0.- M V30 000000 0.000000 0.000000 0.000000) CONNECT=HT LABEL=n M V30 4 SRU 4 ATOMS=(2 105 104) XBONDS=(2 101 103) BRKXYZ=(9 30.129999 -16.6- M V30 90001 0.000000 30.129999 -15.870000 0.000000 0.000000 0.000000 0.00000- M V30 0) BRKXYZ=(9 31.870001 -17.170000 0.000000 31.040001 -17.170000 0.0000- M V30 00 0.000000 0.000000 0.000000) CONNECT=HH LABEL=n M V30 5 SRU 5 ATOMS=(1 182) XBONDS=(2 199 196) BRKXYZ=(9 8.240000 -11.080000- M V30 0.000000 9.070000 -11.080000 0.000000 0.000000 0.000000 0.000000) BRK- M V30 XYZ=(9 9.300000 -11.000000 0.000000 9.300000 -11.830000 0.000000 0.000- M V30 000 0.000000 0.000000) CONNECT=EU LABEL=n M V30 6 MUL 6 ATOMS=(6 355 354 356 370 371 372) XBONDS=(2 276 291) BRKXYZ=(9- M V30 3.160000 -21.610001 0.000000 3.160000 -20.780001 0.000000 0.000000 0.- M V30 000000 0.000000) BRKXYZ=(9 5.300000 -20.780001 0.000000 5.300000 -21.6- M V30 10001 0.000000 0.000000 0.000000 0.000000) PATOMS=(3 355 354 356) MULT- M V30 =2 M V30 7 MUL 7 ATOMS=(15 359 358 360 373 374 375 376 377 378 379 380 381 382 - M V30 383 384) XBONDS=(2 279 304) BRKXYZ=(9 6.020000 -21.610001 0.000000 6.0- M V30 20000 -20.780001 0.000000 0.000000 0.000000 0.000000) BRKXYZ=(9 8.1700- M V30 00 -20.780001 0.000000 8.170000 -21.610001 0.000000 0.000000 0.000000 - M V30 0.000000) PATOMS=(3 359 358 360) MULT=5 M V30 8 MUL 8 ATOMS=(40 363 362 364 365 385 386 387 388 389 390 391 392 393 - M V30 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 41- M V30 1 412 413 414 415 416 417 418 419 420) XBONDS=(2 283 341) BRKXYZ=(9 8.- M V30 880000 -21.610001 0.000000 8.880000 -20.780001 0.000000 0.000000 0.000- M V30 000 0.000000) BRKXYZ=(9 11.750000 -20.780001 0.000000 11.750000 -21.61- M V30 0001 0.000000 0.000000 0.000000 0.000000) PATOMS=(4 363 362 364 365) M- M V30 ULT=10 M V30 9 SRU 9 ATOMS=(4 325 324 323 326) XBONDS=(2 247 243) BRKXYZ=(9 5.30000- M V30 0 -17.889999 0.000000 5.300000 -17.059999 0.000000 0.000000 0.000000 0- M V30 .000000) BRKXYZ=(9 8.170000 -17.059999 0.000000 8.170000 -17.889999 0.- M V30 000000 0.000000 0.000000 0.000000) CONNECT=EU LABEL=Z M V30 10 SRU 10 ATOMS=(1 336) XBONDS=(2 257 256) BRKXYZ=(9 3.870000 -12.9200- M V30 00 0.000000 3.870000 -12.100000 0.000000 0.000000 0.000000 0.000000) B- M V30 RKXYZ=(9 4.590000 -12.100000 0.000000 4.590000 -12.920000 0.000000 0.0- M V30 00000 0.000000 0.000000) CONNECT=EU LABEL=Z M V30 END SGROUP M V30 END CTAB M END ****** remove bond from sgroup ******** -INDIGO-01000000002D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 420 340 10 0 0 M V30 BEGIN ATOM M V30 1 C 17.148 -12.6449 0.0 0 M V30 2 C 17.7896 -13.1664 0.0 0 CFG=3 M V30 3 C 17.6586 -13.9827 0.0 0 CFG=2 M V30 4 C 16.8862 -14.2776 0.0 0 CFG=2 M V30 5 N 16.2447 -13.756 0.0 0 MASS=14 M V30 6 C 16.3756 -12.9396 0.0 0 CFG=1 M V30 7 C 15.734 -12.4181 0.0 0 M V30 8 O 16.7553 -15.0939 0.0 0 M V30 9 C 18.3002 -14.5043 0.0 0 M V30 10 C 18.1692 -15.3207 0.0 0 M V30 11 C 19.0726 -14.2095 0.0 0 M V30 12 C 17.2789 -11.8285 0.0 0 M V30 13 C 18.562 -12.8716 0.0 0 M V30 14 N 15.4722 -14.0508 0.0 0 MASS=15 M V30 15 C 15.3413 -14.8672 0.0 0 MASS=14 M V30 16 C 14.5689 -15.162 0.0 0 CFG=1 M V30 17 C 14.438 -15.9783 0.0 0 CFG=1 M V30 18 C 15.0795 -16.4999 0.0 0 M V30 19 C 14.9486 -17.3162 0.0 0 M V30 20 C 15.5902 -17.8378 0.0 0 CHG=-1 M V30 21 C 14.1761 -17.6111 0.0 0 CHG=1 M V30 22 C 15.8519 -16.2051 0.0 0 RAD=3 MASS=13 M V30 23 C 13.6655 -16.2731 0.0 0 RAD=2 M V30 24 C 13.9274 -14.6405 0.0 0 RAD=1 M V30 25 C 15.9829 -15.3888 0.0 0 M V30 26 C 19.2035 -13.3931 0.0 0 M V30 27 C 25.0307 -10.4954 0.0 0 M V30 28 SDF 24.6174 -11.2115 0.0 0 M V30 29 C 25.0307 -11.9275 0.0 0 M V30 30 SDF 23.7906 -11.2115 0.0 0 M V30 31 C 18.6929 -12.0553 0.0 0 M V30 32 C 19.4653 -11.7605 0.0 0 ATTCHPT=1 M V30 33 C 19.5963 -10.9441 0.0 0 MASS=11 M V30 34 R# 20.3687 -10.6493 0.0 0 RGROUPS=(1 2) M V30 35 C 21.1411 -10.3544 0.0 0 MASS=15 M V30 36 R# 21.272 -9.5381 0.0 0 RGROUPS=(1 1) M V30 37 R# 21.7827 -10.876 0.0 0 RGROUPS=(1 5) M V30 38 C 18.9547 -10.4225 0.0 0 MASS=10 M V30 39 C 14.9616 -12.7129 0.0 0 CFG=2 M V30 40 P 15.8649 -11.6018 0.0 0 M V30 41 N 14.1892 -13.0077 0.0 0 M V30 42 C 14.6668 -11.9405 0.0 0 M V30 43 O 15.2564 -13.4854 0.0 0 M V30 44 C 18.8108 -15.8422 0.0 0 M V30 45 C 17.3968 -15.6155 0.0 0 M V30 46 C 19.5833 -15.5474 0.0 0 M V30 47 C 18.6799 -16.6586 0.0 0 M V30 48 C 29.7552 -10.4403 0.0 0 M V30 49 C 29.3418 -9.7244 0.0 0 M V30 50 C 28.9284 -9.0083 0.0 0 M V30 51 C 28.1017 -9.0083 0.0 0 M V30 52 C 29.7552 -11.8724 0.0 0 M V30 53 C 29.3418 -12.5884 0.0 0 M V30 54 C 28.9284 -13.3044 0.0 0 M V30 55 C 29.3418 -11.1564 0.0 0 M V30 56 C 29.3418 -14.0204 0.0 0 M V30 57 C 28.5151 -11.1564 0.0 0 M V30 58 C 27.6883 -11.1564 0.0 0 M V30 59 C 27.2749 -10.4403 0.0 0 M V30 60 O 27.2749 -11.8724 0.0 0 M V30 61 C 34.0663 -11.2115 0.0 0 M V30 62 C 33.2395 -11.2115 0.0 0 M V30 63 C 32.4128 -11.2115 0.0 0 M V30 64 O 31.9994 -11.9275 0.0 0 M V30 65 C 31.9994 -10.4954 0.0 0 M V30 66 C 34.4797 -10.4954 0.0 0 M V30 67 S 34.4797 -11.9275 0.0 0 M V30 68 C 15.055 -20.9466 0.0 0 M V30 69 C 14.2282 -20.9466 0.0 0 M V30 70 C 13.4014 -20.9466 0.0 0 M V30 71 O 12.988 -21.6626 0.0 0 M V30 72 C 15.4683 -20.2305 0.0 0 M V30 73 S 15.4683 -21.6626 0.0 0 M V30 74 C 19.0264 -21.36 0.0 0 M V30 75 C 19.7424 -21.7734 0.0 0 M V30 76 C 20.4584 -21.36 0.0 0 M V30 77 C 20.4584 -20.5332 0.0 0 M V30 78 C 19.7424 -20.1198 0.0 0 M V30 79 C 19.0264 -20.5332 0.0 0 M V30 80 N 21.2447 -21.6155 0.0 0 CHG=1 M V30 81 C 21.7307 -20.9466 0.0 0 M V30 82 N 21.2447 -20.2777 0.0 0 M V30 83 C 17.5944 -21.36 0.0 0 M V30 84 C 18.3104 -21.7734 0.0 0 M V30 85 C 18.3104 -20.1198 0.0 0 M V30 86 C 17.5944 -20.5332 0.0 0 M V30 87 C 21.5002 -19.4914 0.0 0 M V30 88 C 21.5002 -22.4018 0.0 0 M V30 89 O 24.5256 -20.4983 0.0 0 CHG=1 M V30 90 C 25.1945 -20.9843 0.0 0 M V30 91 C 24.939 -21.7706 0.0 0 M V30 92 C 24.1122 -21.7706 0.0 0 M V30 93 C 23.8567 -20.9843 0.0 0 M V30 94 C 26.383 -13.3579 0.0 0 M V30 95 C 27.099 -13.7713 0.0 0 M V30 96 C 27.099 -14.598 0.0 0 M V30 97 O 26.383 -15.0114 0.0 0 M V30 98 B 25.6669 -14.598 0.0 0 M V30 99 C 25.6669 -13.7713 0.0 0 M V30 100 C 24.5256 -19.6715 0.0 0 M V30 101 C 17.9075 -16.9534 0.0 0 M V30 102 C 17.2659 -16.4318 0.0 0 M V30 103 C 29.7304 -16.197 0.0 0 M V30 104 C 30.5407 -16.3613 0.0 0 M V30 105 C 31.2264 -16.8232 0.0 0 M V30 106 C 31.6832 -17.5123 0.0 0 M V30 107 C 31.8416 -18.3238 0.0 0 M V30 108 C 31.3797 -19.0095 0.0 0 M V30 109 C 31.2154 -19.8198 0.0 0 M V30 110 C 30.5263 -20.2766 0.0 0 M V30 111 C 29.7148 -20.4349 0.0 0 M V30 112 C 29.0291 -19.9731 0.0 0 M V30 113 C 28.2188 -19.8088 0.0 0 M V30 114 C 27.7619 -19.1197 0.0 0 M V30 115 C 27.6036 -18.3082 0.0 0 M V30 116 C 28.0655 -17.6224 0.0 0 M V30 117 C 28.2298 -16.8122 0.0 0 M V30 118 C 28.9189 -16.3553 0.0 0 M V30 119 S 33.318 -15.9056 0.0 0 M V30 120 C 34.0339 -15.4922 0.0 0 M V30 121 N 34.75 -15.9056 0.0 0 M V30 122 C 34.75 -16.7324 0.0 0 M V30 123 C 34.0339 -17.1458 0.0 0 M V30 124 C 33.318 -16.7324 0.0 0 M V30 125 C 34.0339 -14.6654 0.0 0 M V30 126 C 34.0339 -13.8386 0.0 0 M V30 127 C 34.0339 -13.0119 0.0 0 M V30 128 C 13.4036 -8.5831 0.0 0 M V30 129 C 12.8362 -9.1806 0.0 0 M V30 130 C 13.1275 -9.9617 0.0 0 M V30 131 C 13.9267 -9.9617 0.0 0 M V30 132 C 14.6673 -9.823 0.0 0 M V30 133 C 14.236 -9.1096 0.0 0 M V30 134 C 14.9813 -8.5971 0.0 0 M V30 135 C 15.3695 -10.2415 0.0 0 M V30 136 C 15.9762 -9.6667 0.0 0 M V30 137 C 15.8055 -8.8491 0.0 0 M V30 138 C 13.818 -10.7901 0.0 0 M V30 139 C 14.4462 -11.3889 0.0 0 M V30 140 C 15.2234 -11.0802 0.0 0 M V30 141 C 12.3587 -9.9019 0.0 0 M V30 142 C 12.1054 -10.7072 0.0 0 M V30 143 C 12.9843 -10.7901 0.0 0 M V30 144 C 12.273 -8.5175 0.0 0 M V30 145 C 11.8528 -9.0489 0.0 0 M V30 146 C 11.5902 -9.7105 0.0 0 M V30 147 C 13.004 -7.3741 0.0 0 M V30 148 C 12.6051 -7.902 0.0 0 M V30 149 C 13.7412 -7.9055 0.0 0 M V30 150 C 14.1723 -7.3751 0.0 0 M V30 151 C 14.9813 -7.7465 0.0 0 M V30 152 C 11.8442 -7.2747 0.0 0 M V30 153 C 11.5548 -8.0131 0.0 0 M V30 154 C 11.3125 -8.6869 0.0 0 M V30 155 C 10.8884 -9.2606 0.0 0 M V30 156 C 10.5159 -9.9408 0.0 0 M V30 157 C 11.2695 -10.4075 0.0 0 M V30 158 C 10.8887 -11.125 0.0 0 M V30 159 C 11.6962 -11.4526 0.0 0 M V30 160 C 10.1197 -10.6722 0.0 0 M V30 161 C 9.7217 -11.4156 0.0 0 M V30 162 C 10.4488 -11.8391 0.0 0 M V30 163 C 10.3365 -8.6486 0.0 0 M V30 164 C 9.8317 -9.3388 0.0 0 M V30 165 C 9.532 -10.0754 0.0 0 M V30 166 C 10.754 -7.8312 0.0 0 M V30 167 C 9.9911 -7.9344 0.0 0 M V30 168 C 11.1847 -6.1769 0.0 0 M V30 169 C 10.9787 -7.0025 0.0 0 M V30 170 C 11.9596 -6.3896 0.0 0 M V30 171 C 12.6983 -6.0202 0.0 0 M V30 172 C 13.3338 -6.5358 0.0 0 M V30 173 C 13.9502 -6.2878 0.0 0 M V30 174 C 14.4057 -6.6719 0.0 0 M V30 175 C 9.3159 -7.5703 0.0 0 M V30 176 C 8.7916 -8.2269 0.0 0 M V30 177 C 8.9902 -9.0874 0.0 0 M V30 178 C 8.1803 -8.8586 0.0 0 M V30 179 C 7.949 -9.6426 0.0 0 M V30 180 C 8.7454 -9.9361 0.0 0 M V30 181 C 8.4303 -10.7386 0.0 0 M V30 182 C 8.8792 -11.4156 0.0 0 M V30 183 C 19.2645 -17.2432 0.0 0 M V30 184 P 19.0505 -18.0418 0.0 0 CHG=-2 M V30 185 P 20.0913 -17.2432 0.0 0 CHG=2 M V30 186 W 22.5846 -15.6997 0.0 0 CHG=5 M V30 187 W 24.1201 -15.6111 0.0 0 CHG=-5 M V30 188 C 24.9173 -17.8553 0.0 0 M V30 189 C 24.0905 -17.8553 0.0 0 M V30 190 C 23.2637 -17.8553 0.0 0 M V30 191 O 22.8503 -18.5713 0.0 0 M V30 192 C 22.8503 -17.1392 0.0 0 M V30 193 C 25.3307 -17.1392 0.0 0 M V30 194 S 25.3307 -18.5713 0.0 0 M V30 195 Ag 51.912 -25.5029 0.0 0 M V30 196 T 40.1825 -10.4037 0.0 0 M V30 197 Ar 50.1716 -13.0836 0.0 0 M V30 198 Xe 50.1131 -15.6241 0.0 0 M V30 199 Mn 44.3999 -18.492 0.0 0 M V30 200 Zn 50.1365 -22.6918 0.0 0 M V30 201 Cu 50.1373 -26.8517 0.0 0 M V30 202 B 40.1867 -11.7274 0.0 0 M V30 203 Kr 50.1524 -14.3538 0.0 0 M V30 204 Pd 50.0956 -19.7864 0.0 0 M V30 205 Rn 50.1048 -17.0003 0.0 0 M V30 206 Pt 50.1248 -21.2687 0.0 0 M V30 207 Cd 50.1407 -24.0916 0.0 0 M V30 208 H 36.1797 -10.4555 0.0 0 M V30 209 Li 36.1906 -11.6772 0.0 0 M V30 210 Na 36.178 -13.0845 0.0 0 M V30 211 K 36.178 -14.3413 0.0 0 M V30 212 Rb 36.1488 -15.6233 0.0 0 M V30 213 Cs 36.1154 -17.0054 0.0 0 M V30 214 Sc 36.1196 -18.5253 0.0 0 M V30 215 Y 36.1154 -19.7864 0.0 0 M V30 216 La 36.1196 -21.2437 0.0 0 M V30 217 Ce 36.1028 -22.6802 0.0 0 M V30 218 Tb 36.1113 -24.0623 0.0 0 M V30 219 Th 36.0862 -25.5697 0.0 0 M V30 220 Bk 36.0862 -26.956 0.0 0 M V30 221 D 38.2868 -10.4371 0.0 0 M V30 222 Be 38.2868 -11.7065 0.0 0 M V30 223 Mg 38.2534 -13.1053 0.0 0 M V30 224 Ca 38.2158 -14.3205 0.0 0 M V30 225 Sr 38.2199 -15.6191 0.0 0 M V30 226 Ba 38.2199 -17.0346 0.0 0 M V30 227 Ti 38.2366 -18.5212 0.0 0 M V30 228 Zr 38.2074 -19.8198 0.0 0 M V30 229 Hf 38.2158 -21.2437 0.0 0 M V30 230 Pr 38.2158 -22.7053 0.0 0 M V30 231 Dy 38.1782 -24.0665 0.0 0 M V30 232 Pa 38.1657 -25.5447 0.0 0 M V30 233 Cf 38.1573 -26.9435 0.0 0 M V30 234 He 50.2042 -10.4161 0.0 0 M V30 235 Ne 50.1749 -11.6864 0.0 0 M V30 236 Al 40.1867 -13.0928 0.0 0 M V30 237 Ga 40.1867 -14.3623 0.0 0 M V30 238 In 40.1575 -15.6358 0.0 0 M V30 239 Tl 40.1867 -17.0388 0.0 0 M V30 240 V 40.1909 -18.5212 0.0 0 M V30 241 Nb 40.1909 -19.8198 0.0 0 M V30 242 Ta 40.1909 -21.2437 0.0 0 M V30 243 Nd 40.1909 -22.7053 0.0 0 M V30 244 Ho 40.1909 -24.0582 0.0 0 M V30 245 U 40.2034 -25.5238 0.0 0 M V30 246 Es 40.17 -26.9269 0.0 0 M V30 247 Fr 42.3037 -10.412 0.0 0 M V30 248 C 42.2912 -11.7148 0.0 0 M V30 249 Si 42.2912 -13.0803 0.0 0 M V30 250 Ge 42.2621 -14.3455 0.0 0 M V30 251 Sn 42.2912 -15.6233 0.0 0 M V30 252 Pb 42.2912 -17.0388 0.0 0 M V30 253 Cr 42.2661 -18.492 0.0 0 M V30 254 Mo 42.2746 -19.8282 0.0 0 M V30 255 W 42.3413 -21.273 0.0 0 M V30 256 Pm 42.333 -22.676 0.0 0 M V30 257 Er 42.3664 -24.0457 0.0 0 M V30 258 Np 42.3706 -25.5655 0.0 0 M V30 259 Fm 42.333 -26.956 0.0 0 M V30 260 Ra 44.3165 -10.4078 0.0 0 M V30 261 N 44.3415 -11.6856 0.0 0 M V30 262 P 44.3582 -13.0803 0.0 0 M V30 263 As 44.3415 -14.3497 0.0 0 M V30 264 Sb 44.3666 -15.6024 0.0 0 M V30 265 Bi 44.3707 -17.0388 0.0 0 M V30 266 Fe 46.4043 -18.4627 0.0 0 M V30 267 Tc 44.425 -19.8323 0.0 0 M V30 268 Re 44.3958 -21.2396 0.0 0 M V30 269 Sm 44.3916 -22.6968 0.0 0 M V30 270 Tm 44.3999 -24.0582 0.0 0 M V30 271 Pu 44.4292 -25.5655 0.0 0 M V30 272 Md 44.4501 -26.9352 0.0 0 M V30 273 Ac 46.4001 -10.412 0.0 0 M V30 274 O 46.4085 -11.6856 0.0 0 M V30 275 S 46.4168 -13.0803 0.0 0 M V30 276 Se 46.4376 -14.3497 0.0 0 M V30 277 Te 46.4085 -15.6233 0.0 0 M V30 278 Po 46.4376 -17.0305 0.0 0 M V30 279 Ni 50.1373 -18.4837 0.0 0 M V30 280 Ru 46.4293 -19.8491 0.0 0 M V30 281 Os 46.4293 -21.2396 0.0 0 M V30 282 Eu 46.4627 -22.6968 0.0 0 M V30 283 Yb 46.4837 -24.0164 0.0 0 M V30 284 Am 46.4711 -25.5363 0.0 0 M V30 285 No 46.5087 -26.9435 0.0 0 M V30 286 Rf 48.2749 -10.4455 0.0 0 M V30 287 F 48.3001 -11.6689 0.0 0 M V30 288 Cl 48.3001 -13.1512 0.0 0 M V30 289 Br 48.2791 -14.3497 0.0 0 M V30 290 I 48.3209 -15.6108 0.0 0 M V30 291 At 48.3001 -17.0013 0.0 0 M V30 292 Co 48.3001 -18.4627 0.0 0 M V30 293 Rh 48.3543 -19.8198 0.0 0 M V30 294 Ir 48.3835 -21.2687 0.0 0 M V30 295 Gd 48.3777 -22.6976 0.0 0 M V30 296 Lu 48.4003 -23.9913 0.0 0 M V30 297 Cm 48.3668 -25.5372 0.0 0 M V30 298 Lr 48.3961 -26.9243 0.0 0 M V30 299 Hg 50.1516 -25.5037 0.0 0 M V30 300 Au 51.9078 -26.9227 0.0 0 M V30 301 C 8.5293 -13.9576 0.0 0 M V30 302 C 9.2453 -13.5442 0.0 0 M V30 303 C 9.9613 -13.9576 0.0 0 M V30 304 C 10.6773 -13.5442 0.0 0 M V30 305 C 11.3933 -13.9576 0.0 0 M V30 306 C 12.1093 -13.5442 0.0 0 M V30 307 N 12.8254 -13.9576 0.0 0 M V30 308 C 9.9613 -14.7843 0.0 0 M V30 309 C 9.2453 -15.1977 0.0 0 M V30 310 C 10.5459 -15.3689 0.0 0 M V30 311 C 9.2453 -16.0245 0.0 0 M V30 312 C 9.8299 -16.6091 0.0 0 M V30 313 N 10.5459 -16.1957 0.0 0 M V30 314 N 7.8132 -13.5442 0.0 0 M V30 315 C 8.5293 -14.7843 0.0 0 M V30 316 C 9.2453 -12.7174 0.0 0 M V30 317 C 10.6773 -12.7174 0.0 0 M V30 318 N 11.3933 -14.7843 0.0 0 M V30 319 C 7.8133 -15.1977 0.0 0 M V30 320 C 7.8133 -16.0245 0.0 0 M V30 321 C 8.5293 -16.4379 0.0 0 M V30 322 C 8.5293 -17.2647 0.0 0 M V30 323 C 7.8133 -17.678 0.0 0 M V30 324 C 7.0973 -17.2647 0.0 0 M V30 325 C 6.3812 -17.678 0.0 0 M V30 326 C 5.6652 -17.2647 0.0 0 M V30 327 C 4.9492 -17.678 0.0 0 M V30 328 C 4.2332 -17.2647 0.0 0 M V30 329 C 4.2332 -16.4379 0.0 0 M V30 330 C 3.5172 -16.0245 0.0 0 M V30 331 C 3.5172 -15.1977 0.0 0 M V30 332 C 4.2332 -14.7843 0.0 0 M V30 333 C 4.2332 -13.9576 0.0 0 M V30 334 C 4.9492 -13.5442 0.0 0 M V30 335 C 4.9492 -12.7174 0.0 0 M V30 336 C 4.2332 -12.304 0.0 0 M V30 337 C 3.5172 -12.7174 0.0 0 M V30 338 C 3.5172 -13.5442 0.0 0 M V30 339 C 2.8012 -13.9576 0.0 0 M V30 340 C 2.0852 -13.5442 0.0 0 M V30 341 C 1.3692 -13.9576 0.0 0 M V30 342 C 1.3692 -14.7843 0.0 0 M V30 343 C 0.6532 -15.1977 0.0 0 M V30 344 C 0.6532 -16.0245 0.0 0 M V30 345 C 1.3692 -16.4379 0.0 0 M V30 346 C 1.3692 -17.2647 0.0 0 M V30 347 C 0.6532 -17.678 0.0 0 M V30 348 C 0.6532 -18.5048 0.0 0 M V30 349 C 1.3692 -18.9182 0.0 0 M V30 350 C 1.3692 -19.745 0.0 0 M V30 351 C 2.0852 -20.1584 0.0 0 M V30 352 C 2.0852 -20.9851 0.0 0 M V30 353 C 2.8012 -21.3985 0.0 0 M V30 354 C 3.5172 -20.9851 0.0 0 M V30 355 C 4.2332 -21.3985 0.0 0 M V30 356 C 4.9492 -20.9851 0.0 0 M V30 357 C 5.6652 -21.3985 0.0 0 M V30 358 C 6.3812 -20.9851 0.0 0 M V30 359 C 7.0973 -21.3985 0.0 0 M V30 360 C 7.8133 -20.9851 0.0 0 M V30 361 C 8.5293 -21.3985 0.0 0 M V30 362 C 9.2453 -20.9851 0.0 0 M V30 363 C 9.9613 -21.3985 0.0 0 M V30 364 C 10.6773 -20.9851 0.0 0 M V30 365 C 11.3933 -21.3985 0.0 0 M V30 366 C 12.1093 -20.9851 0.0 0 M V30 367 C 12.1093 -20.1584 0.0 0 M V30 368 C 12.8253 -19.745 0.0 0 M V30 369 C 12.8727 -20.4034 0.0 0 M V30 370 C 4.2332 -21.3985 0.0 0 M V30 371 C 3.5172 -20.9851 0.0 0 M V30 372 C 4.9492 -20.9851 0.0 0 M V30 373 C 7.0973 -21.3985 0.0 0 M V30 374 C 6.3812 -20.9851 0.0 0 M V30 375 C 7.8133 -20.9851 0.0 0 M V30 376 C 7.0973 -21.3985 0.0 0 M V30 377 C 6.3812 -20.9851 0.0 0 M V30 378 C 7.8133 -20.9851 0.0 0 M V30 379 C 7.0973 -21.3985 0.0 0 M V30 380 C 6.3812 -20.9851 0.0 0 M V30 381 C 7.8133 -20.9851 0.0 0 M V30 382 C 7.0973 -21.3985 0.0 0 M V30 383 C 6.3812 -20.9851 0.0 0 M V30 384 C 7.8133 -20.9851 0.0 0 M V30 385 C 9.9613 -21.3985 0.0 0 M V30 386 C 9.2453 -20.9851 0.0 0 M V30 387 C 10.6773 -20.9851 0.0 0 M V30 388 C 11.3933 -21.3985 0.0 0 M V30 389 C 9.9613 -21.3985 0.0 0 M V30 390 C 9.2453 -20.9851 0.0 0 M V30 391 C 10.6773 -20.9851 0.0 0 M V30 392 C 11.3933 -21.3985 0.0 0 M V30 393 C 9.9613 -21.3985 0.0 0 M V30 394 C 9.2453 -20.9851 0.0 0 M V30 395 C 10.6773 -20.9851 0.0 0 M V30 396 C 11.3933 -21.3985 0.0 0 M V30 397 C 9.9613 -21.3985 0.0 0 M V30 398 C 9.2453 -20.9851 0.0 0 M V30 399 C 10.6773 -20.9851 0.0 0 M V30 400 C 11.3933 -21.3985 0.0 0 M V30 401 C 9.9613 -21.3985 0.0 0 M V30 402 C 9.2453 -20.9851 0.0 0 M V30 403 C 10.6773 -20.9851 0.0 0 M V30 404 C 11.3933 -21.3985 0.0 0 M V30 405 C 9.9613 -21.3985 0.0 0 M V30 406 C 9.2453 -20.9851 0.0 0 M V30 407 C 10.6773 -20.9851 0.0 0 M V30 408 C 11.3933 -21.3985 0.0 0 M V30 409 C 9.9613 -21.3985 0.0 0 M V30 410 C 9.2453 -20.9851 0.0 0 M V30 411 C 10.6773 -20.9851 0.0 0 M V30 412 C 11.3933 -21.3985 0.0 0 M V30 413 C 9.9613 -21.3985 0.0 0 M V30 414 C 9.2453 -20.9851 0.0 0 M V30 415 C 10.6773 -20.9851 0.0 0 M V30 416 C 11.3933 -21.3985 0.0 0 M V30 417 C 9.9613 -21.3985 0.0 0 M V30 418 C 9.2453 -20.9851 0.0 0 M V30 419 C 10.6773 -20.9851 0.0 0 M V30 420 C 11.3933 -21.3985 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 4 5 M V30 5 1 5 6 M V30 6 1 1 6 M V30 7 1 6 7 CFG=1 M V30 8 1 4 8 CFG=1 M V30 9 1 3 9 CFG=1 M V30 10 1 9 10 M V30 11 1 9 11 M V30 12 1 1 12 M V30 13 1 2 13 CFG=2 M V30 14 1 5 14 M V30 15 1 14 15 M V30 16 1 15 16 M V30 17 1 16 17 M V30 18 1 17 18 M V30 19 2 18 19 M V30 20 1 19 20 M V30 21 1 19 21 M V30 22 1 18 22 M V30 23 1 17 23 CFG=1 M V30 24 1 16 24 CFG=1 M V30 25 1 15 25 M V30 26 1 11 26 M V30 27 1 27 28 M V30 28 1 28 29 M V30 29 1 28 30 M V30 30 1 13 31 M V30 31 2 31 32 M V30 32 1 32 33 M V30 33 1 33 34 M V30 34 1 34 35 M V30 35 1 35 36 M V30 36 1 35 37 M V30 37 1 33 38 M V30 38 1 7 39 M V30 39 1 7 40 M V30 40 1 39 41 M V30 41 1 39 42 CFG=1 M V30 42 1 39 43 CFG=1 M V30 43 1 10 44 M V30 44 1 10 45 M V30 45 1 44 46 M V30 46 1 44 47 M V30 47 2 48 49 M V30 48 2 49 50 M V30 49 1 48 55 M V30 50 1 50 51 CFG=1 M V30 51 2 52 53 M V30 52 2 53 54 M V30 53 1 52 55 M V30 54 1 54 56 CFG=3 M V30 55 2 55 57 M V30 56 2 57 58 M V30 57 1 58 59 CFG=3 M V30 58 1 58 60 M V30 59 2 61 62 M V30 60 2 62 63 M V30 61 1 63 64 M V30 62 1 63 65 M V30 63 1 61 66 CFG=3 M V30 64 1 61 67 M V30 65 2 68 69 M V30 66 2 69 70 M V30 67 1 70 71 M V30 68 1 68 72 CFG=1 M V30 69 1 68 73 M V30 70 1 74 75 M V30 71 2 75 76 M V30 72 2 77 78 M V30 73 1 78 79 M V30 74 1 77 82 M V30 75 1 77 76 M V30 76 1 76 80 M V30 77 2 80 81 M V30 78 1 81 82 M V30 79 2 79 85 M V30 80 1 74 79 M V30 81 2 84 74 M V30 82 1 83 84 M V30 83 1 85 86 M V30 84 2 83 86 M V30 85 1 82 87 M V30 86 1 80 88 M V30 87 1 89 90 M V30 88 2 90 91 M V30 89 1 91 92 M V30 90 2 92 93 M V30 91 1 89 93 M V30 92 1 94 95 M V30 93 2 95 96 M V30 94 1 96 97 M V30 95 1 97 98 M V30 96 1 98 99 M V30 97 2 94 99 M V30 98 1 89 100 M V30 99 2 47 101 M V30 100 1 101 102 M V30 101 1 103 104 M V30 102 1 104 105 M V30 103 1 105 106 M V30 104 2 106 107 M V30 105 1 107 108 M V30 106 2 108 109 M V30 107 1 109 110 M V30 108 2 110 111 M V30 109 1 111 112 M V30 110 2 112 113 M V30 111 1 113 114 M V30 112 2 114 115 M V30 113 1 115 116 M V30 114 2 116 117 M V30 115 1 118 117 CFG=2 M V30 116 2 118 103 M V30 117 1 119 120 M V30 118 1 120 121 M V30 119 1 121 122 M V30 120 1 122 123 M V30 121 3 123 124 M V30 122 1 119 124 M V30 123 1 120 125 M V30 124 3 125 126 M V30 125 1 126 127 M V30 126 1 133 132 M V30 127 1 135 136 M V30 128 1 136 137 M V30 129 1 134 137 M V30 130 1 140 135 M V30 131 1 132 135 M V30 132 1 132 131 M V30 133 1 138 139 M V30 134 1 139 140 M V30 135 1 143 138 M V30 136 1 138 131 M V30 137 1 130 131 M V30 138 1 142 143 M V30 139 1 141 130 M V30 140 1 130 129 M V30 141 1 140 40 M V30 142 1 144 129 M V30 143 1 129 128 M V30 144 1 149 128 M V30 145 1 128 133 M V30 146 1 133 134 M V30 147 1 134 151 M V30 148 1 150 151 M V30 149 1 144 148 M V30 150 1 145 144 M V30 151 1 154 145 M V30 152 1 146 145 M V30 153 1 146 157 M V30 154 1 159 142 M V30 155 1 146 141 M V30 156 1 142 141 M V30 157 1 158 159 M V30 158 1 156 157 M V30 159 1 158 157 M V30 160 1 162 158 M V30 161 1 161 162 M V30 162 1 160 156 M V30 163 1 156 155 M V30 164 1 163 155 M V30 165 1 155 154 M V30 166 1 154 153 M V30 167 1 166 153 M V30 168 1 153 152 M V30 169 1 168 169 M V30 170 1 168 170 M V30 171 1 171 170 M V30 172 1 170 152 M V30 173 1 148 152 M V30 174 1 148 147 M V30 175 1 171 172 M V30 176 1 173 172 M V30 177 1 172 147 M V30 178 1 147 149 M V30 179 1 149 150 M V30 180 1 150 174 M V30 181 1 173 174 M V30 182 1 166 169 M V30 183 1 167 166 M V30 184 1 175 176 M V30 185 1 164 163 M V30 186 1 175 167 M V30 187 1 163 167 M V30 188 1 176 177 M V30 189 1 177 178 M V30 190 1 177 164 M V30 191 1 165 164 M V30 192 1 178 179 M V30 193 1 179 180 M V30 194 1 180 181 M V30 195 1 165 180 M V30 196 1 182 161 M V30 197 1 165 160 M V30 198 1 161 160 M V30 199 1 181 182 M V30 200 1 153 144 M V30 201 1 155 146 M V30 202 1 166 163 M V30 203 1 129 141 M V30 204 1 169 152 M V30 205 1 148 128 M V30 206 1 156 164 M V30 207 1 160 158 M V30 208 1 157 142 M V30 209 1 130 143 M V30 210 1 133 131 M V30 211 1 177 180 M V30 212 1 47 183 M V30 213 1 183 184 M V30 214 1 183 185 M V30 215 2 188 189 M V30 216 2 189 190 M V30 217 1 190 191 M V30 218 1 190 192 M V30 219 1 188 193 M V30 220 1 188 194 M V30 221 1 301 302 M V30 222 1 302 303 M V30 223 1 303 304 M V30 224 1 304 305 M V30 225 1 305 306 M V30 226 1 306 307 M V30 227 1 308 309 M V30 228 2 308 310 M V30 229 2 309 311 M V30 230 1 311 312 M V30 231 2 312 313 M V30 232 1 310 313 M V30 233 1 301 314 M V30 234 1 301 315 M V30 235 1 302 316 M V30 236 1 304 317 M V30 237 1 305 318 M V30 238 1 315 319 M V30 239 1 319 320 M V30 240 1 320 321 M V30 241 1 321 322 M V30 242 1 322 323 M V30 243 1 323 324 M V30 244 1 324 325 M V30 245 1 325 326 M V30 246 1 326 327 M V30 247 1 327 328 M V30 248 1 328 329 M V30 249 1 329 330 M V30 250 1 330 331 M V30 251 1 331 332 M V30 252 1 332 333 M V30 253 1 333 334 M V30 254 1 334 335 M V30 255 1 335 336 M V30 256 1 336 337 M V30 257 1 337 338 M V30 258 1 338 339 M V30 259 1 339 340 M V30 260 1 340 341 M V30 261 1 341 342 M V30 262 1 342 343 M V30 263 1 343 344 M V30 264 1 344 345 M V30 265 1 345 346 M V30 266 1 346 347 M V30 267 1 347 348 M V30 268 1 348 349 M V30 269 1 349 350 M V30 270 1 350 351 M V30 271 1 351 352 M V30 272 1 352 353 M V30 273 1 354 355 M V30 274 1 355 356 M V30 275 1 356 357 M V30 276 1 358 359 M V30 277 1 359 360 M V30 278 1 360 361 M V30 279 1 362 363 M V30 280 1 363 364 M V30 281 1 364 365 M V30 282 1 365 366 M V30 283 1 366 367 M V30 284 1 367 368 M V30 285 1 368 369 M V30 286 1 70 369 M V30 287 1 371 370 M V30 288 1 370 372 M V30 289 1 354 372 M V30 290 1 371 353 M V30 291 1 374 373 M V30 292 1 373 375 M V30 293 1 375 377 M V30 294 1 377 376 M V30 295 1 376 378 M V30 296 1 378 380 M V30 297 1 380 379 M V30 298 1 379 381 M V30 299 1 381 383 M V30 300 1 383 382 M V30 301 1 382 384 M V30 302 1 358 384 M V30 303 1 374 357 M V30 304 1 386 385 M V30 305 1 385 387 M V30 306 1 387 388 M V30 307 1 388 390 M V30 308 1 390 389 M V30 309 1 389 391 M V30 310 1 391 392 M V30 311 1 392 394 M V30 312 1 394 393 M V30 313 1 393 395 M V30 314 1 395 396 M V30 315 1 396 398 M V30 316 1 398 397 M V30 317 1 397 399 M V30 318 1 399 400 M V30 319 1 400 402 M V30 320 1 402 401 M V30 321 1 401 403 M V30 322 1 403 404 M V30 323 1 404 406 M V30 324 1 406 405 M V30 325 1 405 407 M V30 326 1 407 408 M V30 327 1 408 410 M V30 328 1 410 409 M V30 329 1 409 411 M V30 330 1 411 412 M V30 331 1 412 414 M V30 332 1 414 413 M V30 333 1 413 415 M V30 334 1 415 416 M V30 335 1 416 418 M V30 336 1 418 417 M V30 337 1 417 419 M V30 338 1 419 420 M V30 339 1 362 420 M V30 340 1 386 361 M V30 END BOND M V30 BEGIN COLLECTION M V30 MDLV30/STEREL1 ATOMS=(2 3 4) M V30 MDLV30/STEABS ATOMS=(2 6 17) M V30 MDLV30/STEREL2 ATOMS=(1 16) M V30 MDLV30/STERAC2 ATOMS=(1 39) M V30 END COLLECTION M V30 BEGIN SGROUP M V30 1 SUP 1 ATOMS=(6 308 309 310 311 312 313) BRKXYZ=(9 9.410000 -14.37000- M V30 0 0.000000 10.510000 -14.370000 0.000000 0.000000 0.000000 0.000000) B- M V30 RKXYZ=(9 11.060000 -14.270000 0.000000 11.060000 -17.120001 0.000000 0- M V30 .000000 0.000000 0.000000) LABEL=PhN ESTATE=E M V30 2 DAT 2 ATOMS=(6 84 74 75 79 85 78) CBONDS=(5 81 70 80 79 73) FIELDNAM- M V30 E=comment FIELDDISP=" -1.8442 -1.4984 DR ALL 1 1 " F- M V30 IELDDATA="Selection" M V30 3 SRU 3 ATOMS=(3 111 110 112) XBONDS=(2 110 107) BRKXYZ=(9 28.620001 -- M V30 20.309999 0.000000 28.620001 -19.480000 0.000000 0.000000 0.000000 0.0- M V30 00000) BRKXYZ=(9 30.870001 -19.639999 0.000000 30.870001 -20.459999 0.- M V30 000000 0.000000 0.000000 0.000000) CONNECT=HT LABEL=n M V30 4 SRU 4 ATOMS=(2 105 104) XBONDS=(2 101 103) BRKXYZ=(9 30.129999 -16.6- M V30 90001 0.000000 30.129999 -15.870000 0.000000 0.000000 0.000000 0.00000- M V30 0) BRKXYZ=(9 31.870001 -17.170000 0.000000 31.040001 -17.170000 0.0000- M V30 00 0.000000 0.000000 0.000000) CONNECT=HH LABEL=n M V30 5 SRU 5 ATOMS=(1 182) XBONDS=(2 199 196) BRKXYZ=(9 8.240000 -11.080000- M V30 0.000000 9.070000 -11.080000 0.000000 0.000000 0.000000 0.000000) BRK- M V30 XYZ=(9 9.300000 -11.000000 0.000000 9.300000 -11.830000 0.000000 0.000- M V30 000 0.000000 0.000000) CONNECT=EU LABEL=n M V30 6 MUL 6 ATOMS=(6 355 354 356 370 371 372) XBONDS=(2 275 290) BRKXYZ=(9- M V30 3.160000 -21.610001 0.000000 3.160000 -20.780001 0.000000 0.000000 0.- M V30 000000 0.000000) BRKXYZ=(9 5.300000 -20.780001 0.000000 5.300000 -21.6- M V30 10001 0.000000 0.000000 0.000000 0.000000) PATOMS=(3 355 354 356) MULT- M V30 =2 M V30 7 MUL 7 ATOMS=(15 359 358 360 373 374 375 376 377 378 379 380 381 382 - M V30 383 384) XBONDS=(2 278 303) BRKXYZ=(9 6.020000 -21.610001 0.000000 6.0- M V30 20000 -20.780001 0.000000 0.000000 0.000000 0.000000) BRKXYZ=(9 8.1700- M V30 00 -20.780001 0.000000 8.170000 -21.610001 0.000000 0.000000 0.000000 - M V30 0.000000) PATOMS=(3 359 358 360) MULT=5 M V30 8 MUL 8 ATOMS=(40 363 362 364 365 385 386 387 388 389 390 391 392 393 - M V30 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 41- M V30 1 412 413 414 415 416 417 418 419 420) XBONDS=(2 282 340) BRKXYZ=(9 8.- M V30 880000 -21.610001 0.000000 8.880000 -20.780001 0.000000 0.000000 0.000- M V30 000 0.000000) BRKXYZ=(9 11.750000 -20.780001 0.000000 11.750000 -21.61- M V30 0001 0.000000 0.000000 0.000000 0.000000) PATOMS=(4 363 362 364 365) M- M V30 ULT=10 M V30 9 SRU 9 ATOMS=(4 325 324 323 326) XBONDS=(2 246 242) BRKXYZ=(9 5.30000- M V30 0 -17.889999 0.000000 5.300000 -17.059999 0.000000 0.000000 0.000000 0- M V30 .000000) BRKXYZ=(9 8.170000 -17.059999 0.000000 8.170000 -17.889999 0.- M V30 000000 0.000000 0.000000 0.000000) CONNECT=EU LABEL=Z M V30 10 SRU 10 ATOMS=(1 336) XBONDS=(2 256 255) BRKXYZ=(9 3.870000 -12.9200- M V30 00 0.000000 3.870000 -12.100000 0.000000 0.000000 0.000000 0.000000) B- M V30 RKXYZ=(9 4.590000 -12.100000 0.000000 4.590000 -12.920000 0.000000 0.0- M V30 00000 0.000000 0.000000) CONNECT=EU LABEL=Z M V30 END SGROUP M V30 END CTAB M END n 2 2 C 3 C 4 C 5 C 6 C k 2 14 C 15 C 16 C 17 C 18 C 19 C 20 C 3 27 C 28 C 29 C 35 C 36 C 37 C 38 C 39 C 40 C