REMARK Name = BDB063088 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.078 -0.255 -0.474 0.00 0.00 +0.013 C ATOM 2 C LIG 1 -0.456 -0.199 -0.089 0.00 0.00 +0.022 C ATOM 3 C LIG 1 -1.122 -1.636 -0.036 0.00 0.00 +0.066 C ATOM 4 C LIG 1 -0.042 -2.703 0.082 0.00 0.00 +0.107 C ATOM 5 C LIG 1 1.036 -2.271 1.073 0.00 0.00 +0.130 C ATOM 6 N LIG 1 1.740 -3.534 1.437 0.00 0.00 -0.251 NA ATOM 7 C LIG 1 0.819 -4.424 1.187 0.00 0.00 +0.174 C ATOM 8 N LIG 1 -0.347 -4.025 0.605 0.00 0.00 -0.312 N ATOM 9 H LIG 1 -0.700 -4.683 -0.081 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 1.906 -1.208 0.444 0.00 0.00 +0.034 C ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 -2.214 -1.700 1.003 0.00 0.00 +0.066 A ATOM 12 N LIG 1 -3.506 -1.342 0.649 0.00 0.00 -0.219 NA ATOM 13 C LIG 1 -4.234 -1.543 1.716 0.00 0.00 +0.191 A ATOM 14 N LIG 1 -3.470 -1.938 2.776 0.00 0.00 -0.333 N ATOM 15 H LIG 1 -3.807 -2.123 3.709 0.00 0.00 +0.168 HD ATOM 16 C LIG 1 -2.180 -2.044 2.338 0.00 0.00 +0.109 A BRANCH 13 17 ATOM 17 N LIG 1 -5.556 -1.376 1.835 0.00 0.00 -0.329 N ATOM 18 H LIG 1 -6.079 -1.391 0.962 0.00 0.00 +0.145 HD ATOM 19 H LIG 1 -6.064 -1.864 2.567 0.00 0.00 +0.145 HD ENDBRANCH 13 17 ENDBRANCH 3 11 BRANCH 7 20 ATOM 20 N LIG 1 0.933 -5.746 1.389 0.00 0.00 -0.331 N ATOM 21 H LIG 1 1.754 -5.953 1.951 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 0.102 -6.158 1.793 0.00 0.00 +0.145 HD ENDBRANCH 7 20 BRANCH 1 23 ATOM 23 C LIG 1 1.754 1.132 -0.504 0.00 0.00 +0.108 C BRANCH 23 25 ATOM 24 C LIG 1 4.029 2.073 -0.583 0.00 0.00 +0.261 C ATOM 25 N LIG 1 3.151 1.051 -0.882 0.00 0.00 -0.310 N ATOM 26 H LIG 1 3.403 0.442 -1.647 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 3.692 3.036 0.099 0.00 0.00 -0.269 OA BRANCH 24 30 ATOM 28 C LIG 1 6.129 4.289 -0.733 0.00 0.00 +0.149 C ATOM 29 N LIG 1 6.305 2.935 -1.219 0.00 0.00 -0.345 N ATOM 30 C LIG 1 5.356 1.923 -1.160 0.00 0.00 +0.105 A ATOM 31 C LIG 1 5.957 0.802 -1.727 0.00 0.00 +0.047 A ATOM 32 C LIG 1 7.252 1.166 -2.137 0.00 0.00 +0.036 A ATOM 33 BR LIG 1 8.466 0.005 -2.962 0.00 0.00 -0.049 Br ATOM 34 C LIG 1 7.452 2.482 -1.822 0.00 0.00 +0.101 A ENDBRANCH 24 30 ENDBRANCH 23 25 ENDBRANCH 1 23 BRANCH 2 35 ATOM 35 C LIG 1 -1.237 0.711 -1.067 0.00 0.00 +0.109 C BRANCH 35 36 ATOM 36 N LIG 1 -2.607 0.971 -0.680 0.00 0.00 -0.310 N ATOM 37 H LIG 1 -3.130 0.207 -0.255 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 -3.330 1.941 -1.348 0.00 0.00 +0.260 C ATOM 39 O LIG 1 -2.813 2.657 -2.202 0.00 0.00 -0.269 OA BRANCH 38 40 ATOM 40 C LIG 1 -4.728 2.047 -0.987 0.00 0.00 +0.104 A ATOM 41 N LIG 1 -5.359 1.433 0.077 0.00 0.00 -0.345 N ATOM 42 H LIG 1 -4.916 0.810 0.742 0.00 0.00 +0.167 HD ATOM 43 C LIG 1 -6.676 1.806 0.122 0.00 0.00 +0.098 A ATOM 44 BR LIG 1 -7.920 1.228 1.436 0.00 0.00 -0.030 Br ATOM 45 C LIG 1 -6.908 2.657 -0.925 0.00 0.00 +0.050 A ATOM 46 BR LIG 1 -8.500 3.514 -1.416 0.00 0.00 -0.048 Br ATOM 47 C LIG 1 -5.695 2.819 -1.621 0.00 0.00 +0.048 A ENDBRANCH 38 40 ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 9