REMARK Name = BDB028971 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.097 4.999 -1.008 0.00 0.00 +0.086 C ATOM 2 C LIG 1 -2.485 3.547 -0.837 0.00 0.00 +0.111 A ATOM 3 N LIG 1 -3.605 3.263 -0.045 0.00 0.00 -0.299 N ATOM 4 C LIG 1 -4.357 4.326 0.604 0.00 0.00 +0.153 C ATOM 5 C LIG 1 -4.055 1.946 0.163 0.00 0.00 +0.264 A ATOM 6 O LIG 1 -5.030 1.652 0.848 0.00 0.00 -0.267 OA ATOM 7 C LIG 1 -3.256 0.953 -0.520 0.00 0.00 +0.091 A ATOM 8 C LIG 1 -3.319 -0.464 -0.629 0.00 0.00 +0.014 A ATOM 9 C LIG 1 -2.278 -0.840 -1.464 0.00 0.00 +0.097 A ATOM 10 N LIG 1 -1.601 0.293 -1.846 0.00 0.00 -0.322 N ATOM 11 C LIG 1 -2.188 1.385 -1.269 0.00 0.00 +0.149 A ATOM 12 N LIG 1 -1.753 2.652 -1.441 0.00 0.00 -0.216 NA ENDROOT BRANCH 8 13 ATOM 13 C LIG 1 -4.229 -1.426 -0.033 0.00 0.00 -0.012 A ATOM 14 C LIG 1 -4.856 -2.397 -0.827 0.00 0.00 +0.025 A ATOM 15 C LIG 1 -5.738 -3.328 -0.256 0.00 0.00 +0.081 A ATOM 16 C LIG 1 -5.965 -3.312 1.124 0.00 0.00 +0.164 A ATOM 17 C LIG 1 -5.345 -2.338 1.906 0.00 0.00 +0.166 A ATOM 18 F LIG 1 -5.556 -2.304 3.230 0.00 0.00 -0.202 F ATOM 19 C LIG 1 -4.486 -1.399 1.341 0.00 0.00 +0.050 A BRANCH 15 20 ATOM 20 C LIG 1 -6.394 -4.296 -1.167 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -5.875 -4.659 -2.213 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -7.635 -4.747 -0.797 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -8.125 -5.258 -1.524 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -8.219 -4.160 -0.209 0.00 0.00 +0.145 HD ENDBRANCH 15 20 BRANCH 16 25 ATOM 25 O LIG 1 -6.757 -4.231 1.761 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -6.881 -5.000 1.171 0.00 0.00 +0.292 HD ENDBRANCH 16 25 ENDBRANCH 8 13 BRANCH 10 27 ATOM 27 C LIG 1 -0.459 0.331 -2.743 0.00 0.00 +0.219 C BRANCH 27 28 ATOM 28 C LIG 1 0.859 0.242 -1.999 0.00 0.00 +0.237 C ATOM 29 N LIG 1 1.090 1.295 -1.129 0.00 0.00 -0.283 N ATOM 30 H LIG 1 0.361 2.010 -1.069 0.00 0.00 +0.155 HD ATOM 31 O LIG 1 1.636 -0.683 -2.229 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 C LIG 1 2.213 1.496 -0.283 0.00 0.00 +0.057 A ATOM 33 C LIG 1 2.263 2.643 0.510 0.00 0.00 +0.080 A ATOM 34 CL LIG 1 1.014 3.829 0.505 0.00 0.00 -0.080 Cl ATOM 35 C LIG 1 3.359 2.821 1.333 0.00 0.00 +0.134 A ATOM 36 N LIG 1 4.393 1.954 1.415 0.00 0.00 -0.239 NA ATOM 37 C LIG 1 4.370 0.843 0.646 0.00 0.00 +0.123 A ATOM 38 C LIG 1 3.277 0.591 -0.192 0.00 0.00 +0.068 A BRANCH 37 39 ATOM 39 N LIG 1 5.427 -0.072 0.749 0.00 0.00 -0.310 N ATOM 40 C LIG 1 5.945 -0.622 -0.528 0.00 0.00 +0.138 C ATOM 41 C LIG 1 7.130 -1.587 -0.269 0.00 0.00 +0.136 C ATOM 42 O LIG 1 8.175 -0.867 0.423 0.00 0.00 -0.370 OA ATOM 43 C LIG 1 7.620 -0.716 1.751 0.00 0.00 +0.136 C ATOM 44 C LIG 1 7.097 -2.112 2.073 0.00 0.00 +0.036 C ATOM 45 C LIG 1 6.771 -2.704 0.707 0.00 0.00 +0.036 C ATOM 46 C LIG 1 6.495 0.345 1.692 0.00 0.00 +0.138 C ENDBRANCH 37 39 ENDBRANCH 29 32 ENDBRANCH 27 28 ENDBRANCH 10 27 TORSDOF 7