REMARK Name = BDB028932 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.534 -0.386 -2.053 0.00 0.00 -0.322 N ATOM 2 C LIG 1 1.942 -1.587 -1.543 0.00 0.00 +0.149 A ATOM 3 C LIG 1 3.074 -1.369 -0.785 0.00 0.00 +0.091 A ATOM 4 C LIG 1 3.684 -2.508 -0.131 0.00 0.00 +0.263 A ATOM 5 N LIG 1 3.009 -3.710 -0.380 0.00 0.00 -0.302 N ATOM 6 C LIG 1 1.871 -3.767 -1.173 0.00 0.00 +0.204 A ATOM 7 C LIG 1 3.532 -4.912 0.231 0.00 0.00 +0.153 C ATOM 8 O LIG 1 4.693 -2.428 0.564 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 3.364 0.023 -0.828 0.00 0.00 +0.014 A ATOM 10 N LIG 1 1.300 -2.759 -1.764 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 2.387 0.602 -1.625 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 4.433 0.794 -0.216 0.00 0.00 -0.012 A ATOM 13 C LIG 1 4.149 1.987 0.469 0.00 0.00 +0.025 A ATOM 14 C LIG 1 5.170 2.751 1.067 0.00 0.00 +0.081 A ATOM 15 C LIG 1 6.489 2.300 0.967 0.00 0.00 +0.164 A ATOM 16 C LIG 1 6.765 1.116 0.282 0.00 0.00 +0.166 A ATOM 17 F LIG 1 8.038 0.703 0.190 0.00 0.00 -0.202 F ATOM 18 C LIG 1 5.757 0.364 -0.309 0.00 0.00 +0.050 A BRANCH 14 19 ATOM 19 C LIG 1 4.758 4.002 1.768 0.00 0.00 +0.245 C ATOM 20 O LIG 1 3.589 4.367 1.800 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 5.728 4.739 2.380 0.00 0.00 -0.325 N ATOM 22 H LIG 1 6.702 4.454 2.348 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 5.468 5.592 2.853 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 7.542 2.986 1.522 0.00 0.00 -0.503 OA ATOM 25 H LIG 1 8.348 2.466 1.328 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 0.398 -0.197 -2.936 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 -1.350 -1.244 -1.609 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -0.707 -2.039 -1.654 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -0.902 -0.058 -2.169 0.00 0.00 +0.237 C ATOM 30 O LIG 1 -1.474 1.029 -2.110 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 -4.685 -0.732 0.045 0.00 0.00 +0.123 A ATOM 32 N LIG 1 -4.891 -1.959 0.573 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 -3.949 -2.912 0.391 0.00 0.00 +0.134 A ATOM 34 C LIG 1 -2.776 -2.717 -0.313 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 -1.666 -4.026 -0.470 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 -2.547 -1.462 -0.876 0.00 0.00 +0.057 A ATOM 37 C LIG 1 -3.525 -0.477 -0.698 0.00 0.00 +0.068 A BRANCH 31 40 ATOM 38 C LIG 1 -5.316 2.558 -0.610 0.00 0.00 +0.030 C ATOM 39 C LIG 1 -5.176 1.616 0.587 0.00 0.00 +0.097 C ATOM 40 N LIG 1 -5.670 0.259 0.213 0.00 0.00 -0.308 N ATOM 41 C LIG 1 -6.836 -0.176 1.007 0.00 0.00 +0.135 C ATOM 42 C LIG 1 -6.561 -0.001 2.511 0.00 0.00 +0.179 C ATOM 43 O LIG 1 -6.070 1.299 2.885 0.00 0.00 -0.376 OA ATOM 44 C LIG 1 -5.978 2.203 1.779 0.00 0.00 +0.182 C ENDBRANCH 31 40 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7