REMARK Name = BDB030847 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.481 -1.221 -0.379 0.00 0.00 +0.051 A ATOM 2 C LIG 1 2.906 -2.461 -0.752 0.00 0.00 +0.063 A ATOM 3 BR LIG 1 3.962 -4.041 -0.873 0.00 0.00 -0.046 Br ATOM 4 C LIG 1 1.533 -2.534 -1.040 0.00 0.00 +0.063 A ATOM 5 C LIG 1 0.699 -1.421 -0.972 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -0.617 -1.846 -1.336 0.00 0.00 +0.026 A ATOM 7 C LIG 1 -0.554 -3.205 -1.573 0.00 0.00 +0.093 A ATOM 8 C LIG 1 1.265 -0.189 -0.596 0.00 0.00 +0.012 A ATOM 9 N LIG 1 0.747 -3.603 -1.410 0.00 0.00 -0.359 N ATOM 10 H LIG 1 1.090 -4.548 -1.524 0.00 0.00 +0.165 HD ATOM 11 C LIG 1 2.638 -0.108 -0.305 0.00 0.00 +0.025 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.843 -1.068 -1.397 0.00 0.00 +0.090 A ATOM 13 C LIG 1 -2.615 -0.962 -2.531 0.00 0.00 +0.099 A ATOM 14 C LIG 1 -3.744 -0.194 -2.377 0.00 0.00 +0.129 A ATOM 15 N LIG 1 -4.083 0.429 -1.232 0.00 0.00 -0.222 NA ATOM 16 C LIG 1 -3.258 0.291 -0.193 0.00 0.00 +0.216 A ATOM 17 N LIG 1 -2.145 -0.443 -0.236 0.00 0.00 -0.214 NA BRANCH 13 18 ATOM 18 C LIG 1 -2.297 -1.603 -3.830 0.00 0.00 +0.421 C ATOM 19 F LIG 1 -1.011 -1.427 -4.236 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -2.520 -2.947 -3.829 0.00 0.00 -0.166 F ATOM 21 F LIG 1 -3.061 -1.120 -4.855 0.00 0.00 -0.166 F ENDBRANCH 13 18 BRANCH 16 22 ATOM 22 N LIG 1 -3.509 0.908 1.015 0.00 0.00 -0.309 N ATOM 23 H LIG 1 -2.887 0.463 1.683 0.00 0.00 +0.149 HD BRANCH 22 24 ATOM 24 C LIG 1 -4.878 1.091 1.488 0.00 0.00 +0.087 C ATOM 25 C LIG 1 -5.744 -0.191 1.449 0.00 0.00 +0.103 C ATOM 26 N LIG 1 -7.093 0.020 2.003 0.00 0.00 -0.314 NA ATOM 27 H LIG 1 -7.013 0.278 2.986 0.00 0.00 +0.122 HD ATOM 28 C LIG 1 -7.779 1.097 1.281 0.00 0.00 +0.081 C ATOM 29 C LIG 1 -7.008 2.417 1.349 0.00 0.00 +0.017 C ATOM 30 C LIG 1 -5.587 2.266 0.805 0.00 0.00 +0.025 C ENDBRANCH 22 24 ENDBRANCH 16 22 ENDBRANCH 6 12 BRANCH 1 31 ATOM 31 N LIG 1 4.856 -1.173 -0.075 0.00 0.00 -0.268 N ATOM 32 H LIG 1 5.354 -2.028 -0.295 0.00 0.00 +0.157 HD BRANCH 31 36 ATOM 33 C LIG 1 8.067 1.707 -0.109 0.00 0.00 +0.039 C ATOM 34 C LIG 1 7.414 0.954 1.053 0.00 0.00 +0.095 C ATOM 35 N LIG 1 6.952 -0.355 0.555 0.00 0.00 -0.227 NA ATOM 36 C LIG 1 5.668 -0.208 0.422 0.00 0.00 +0.283 C ATOM 37 O LIG 1 5.112 0.963 0.822 0.00 0.00 -0.463 OA ATOM 38 C LIG 1 6.143 1.636 1.531 0.00 0.00 +0.261 C ATOM 39 C LIG 1 8.415 0.743 2.184 0.00 0.00 +0.039 C ENDBRANCH 31 36 ENDBRANCH 1 31 TORSDOF 6