REMARK Name = BDB030895 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.511 -1.507 1.062 0.00 0.00 +0.090 A ATOM 2 C LIG 1 -1.045 -2.754 0.832 0.00 0.00 +0.099 A ATOM 3 C LIG 1 -2.307 -2.737 0.286 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -2.981 -1.612 -0.018 0.00 0.00 -0.222 NA ATOM 5 C LIG 1 -2.376 -0.449 0.232 0.00 0.00 +0.216 A ATOM 6 N LIG 1 -1.153 -0.356 0.756 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.449 0.582 0.579 0.00 0.00 +0.052 A ATOM 8 C LIG 1 4.216 -0.081 1.803 0.00 0.00 +0.063 A ATOM 9 BR LIG 1 5.556 -0.204 3.147 0.00 0.00 -0.046 Br ATOM 10 C LIG 1 2.957 -0.661 2.030 0.00 0.00 +0.063 A ATOM 11 C LIG 1 1.930 -0.608 1.088 0.00 0.00 +0.010 A ATOM 12 C LIG 1 0.808 -1.302 1.638 0.00 0.00 +0.026 A ATOM 13 C LIG 1 1.167 -1.724 2.903 0.00 0.00 +0.093 A ATOM 14 C LIG 1 2.173 0.058 -0.128 0.00 0.00 +0.012 A ATOM 15 N LIG 1 2.466 -1.347 3.120 0.00 0.00 -0.359 N ATOM 16 H LIG 1 2.995 -1.525 3.964 0.00 0.00 +0.165 HD ATOM 17 C LIG 1 3.426 0.643 -0.369 0.00 0.00 +0.025 A BRANCH 7 19 ATOM 18 C LIG 1 6.182 1.843 -0.721 0.00 0.00 +0.404 C ATOM 19 N LIG 1 5.717 1.160 0.364 0.00 0.00 -0.250 N ATOM 20 H LIG 1 6.396 1.066 1.109 0.00 0.00 +0.158 HD ATOM 21 O LIG 1 5.593 2.105 -1.757 0.00 0.00 -0.226 OA BRANCH 18 23 ATOM 22 C LIG 1 8.090 2.937 -1.525 0.00 0.00 +0.282 C ATOM 23 O LIG 1 7.468 2.208 -0.466 0.00 0.00 -0.453 OA ENDBRANCH 18 23 ENDBRANCH 7 19 ENDBRANCH 1 12 BRANCH 2 24 ATOM 24 C LIG 1 -0.356 -4.032 1.129 0.00 0.00 +0.421 C ATOM 25 F LIG 1 -0.297 -4.310 2.461 0.00 0.00 -0.166 F ATOM 26 F LIG 1 0.922 -4.092 0.668 0.00 0.00 -0.166 F ATOM 27 F LIG 1 -0.983 -5.111 0.572 0.00 0.00 -0.166 F ENDBRANCH 2 24 BRANCH 5 28 ATOM 28 N LIG 1 -2.998 0.759 -0.048 0.00 0.00 -0.309 N ATOM 29 H LIG 1 -2.246 1.442 -0.031 0.00 0.00 +0.149 HD BRANCH 28 30 ATOM 30 C LIG 1 -3.821 0.772 -1.259 0.00 0.00 +0.090 C ATOM 31 C LIG 1 -5.281 0.328 -0.972 0.00 0.00 +0.071 C ATOM 32 C LIG 1 -5.877 1.566 -0.294 0.00 0.00 +0.020 C ATOM 33 C LIG 1 -5.223 2.766 -0.980 0.00 0.00 +0.003 C ATOM 34 C LIG 1 -3.998 2.227 -1.724 0.00 0.00 +0.024 C BRANCH 31 35 ATOM 35 N LIG 1 -6.032 0.011 -2.201 0.00 0.00 -0.326 NA ATOM 36 H LIG 1 -6.155 0.849 -2.767 0.00 0.00 +0.119 HD ATOM 37 H LIG 1 -6.972 -0.287 -1.940 0.00 0.00 +0.119 HD ENDBRANCH 31 35 ENDBRANCH 28 30 ENDBRANCH 5 28 TORSDOF 7