REMARK Name = BDB029212 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.795 1.375 -1.438 0.00 0.00 -0.322 N ATOM 2 C LIG 1 2.352 0.224 -1.923 0.00 0.00 +0.149 A ATOM 3 C LIG 1 3.558 0.032 -1.285 0.00 0.00 +0.091 A ATOM 4 C LIG 1 4.354 -1.118 -1.655 0.00 0.00 +0.263 A ATOM 5 N LIG 1 3.743 -1.913 -2.633 0.00 0.00 -0.302 N ATOM 6 C LIG 1 2.508 -1.590 -3.179 0.00 0.00 +0.204 A ATOM 7 C LIG 1 4.451 -3.094 -3.075 0.00 0.00 +0.153 C ATOM 8 O LIG 1 5.453 -1.359 -1.165 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 3.738 1.097 -0.364 0.00 0.00 +0.017 A ATOM 10 N LIG 1 1.777 -0.560 -2.866 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 2.626 1.915 -0.485 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 4.814 1.359 0.572 0.00 0.00 +0.023 A ATOM 13 C LIG 1 5.515 2.568 0.553 0.00 0.00 +0.170 A ATOM 14 F LIG 1 5.209 3.521 -0.343 0.00 0.00 -0.202 F ATOM 15 C LIG 1 6.552 2.796 1.453 0.00 0.00 +0.201 A ATOM 16 F LIG 1 7.223 3.957 1.403 0.00 0.00 -0.199 F ATOM 17 C LIG 1 6.904 1.827 2.393 0.00 0.00 +0.167 A ATOM 18 C LIG 1 6.189 0.625 2.448 0.00 0.00 +0.081 A ATOM 19 C LIG 1 5.160 0.387 1.523 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 6.461 -0.428 3.460 0.00 0.00 +0.245 C ATOM 21 O LIG 1 6.201 -1.606 3.263 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 6.986 -0.014 4.657 0.00 0.00 -0.325 N ATOM 23 H LIG 1 6.987 -0.730 5.376 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 6.795 0.928 4.985 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 7.965 2.100 3.217 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 8.304 1.259 3.582 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 0.542 1.950 -1.889 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 -0.916 0.029 -1.580 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -0.246 -0.399 -2.224 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -0.652 1.332 -1.189 0.00 0.00 +0.237 C ATOM 31 O LIG 1 -1.308 1.988 -0.382 0.00 0.00 -0.274 OA BRANCH 28 37 ATOM 32 C LIG 1 -3.957 -1.289 0.164 0.00 0.00 +0.124 A ATOM 33 N LIG 1 -4.033 -2.543 -0.334 0.00 0.00 -0.239 NA ATOM 34 C LIG 1 -3.097 -2.922 -1.232 0.00 0.00 +0.134 A ATOM 35 C LIG 1 -2.064 -2.108 -1.666 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 -0.948 -2.721 -2.828 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 -1.971 -0.815 -1.144 0.00 0.00 +0.057 A ATOM 38 C LIG 1 -2.933 -0.416 -0.213 0.00 0.00 +0.068 A BRANCH 32 43 ATOM 39 C LIG 1 -8.585 0.674 -0.100 0.00 0.00 +0.105 C ATOM 40 N LIG 1 -7.261 0.144 -0.404 0.00 0.00 -0.302 NA ATOM 41 C LIG 1 -7.107 -1.271 0.018 0.00 0.00 +0.106 C ATOM 42 C LIG 1 -6.237 -1.453 1.281 0.00 0.00 +0.091 C ATOM 43 N LIG 1 -4.914 -0.889 1.108 0.00 0.00 -0.306 N ATOM 44 C LIG 1 -5.459 0.429 1.356 0.00 0.00 +0.091 C ATOM 45 C LIG 1 -6.391 -0.329 2.343 0.00 0.00 +0.047 C ATOM 46 C LIG 1 -6.171 1.004 0.114 0.00 0.00 +0.106 C ENDBRANCH 32 43 ENDBRANCH 28 37 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 7