REMARK Name = BDB030863 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.068 -0.281 -2.040 0.00 0.00 +0.090 A ATOM 2 C LIG 1 -0.396 -1.266 -2.882 0.00 0.00 +0.099 A ATOM 3 C LIG 1 -1.657 -1.724 -2.579 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -2.393 -1.279 -1.543 0.00 0.00 -0.222 NA ATOM 5 C LIG 1 -1.845 -0.343 -0.762 0.00 0.00 +0.216 A ATOM 6 N LIG 1 -0.637 0.179 -0.981 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.863 0.964 0.117 0.00 0.00 +0.052 A ATOM 8 C LIG 1 4.677 1.443 -1.198 0.00 0.00 +0.063 A ATOM 9 BR LIG 1 6.022 2.440 -2.099 0.00 0.00 -0.046 Br ATOM 10 C LIG 1 3.464 1.174 -1.852 0.00 0.00 +0.063 A ATOM 11 C LIG 1 2.436 0.449 -1.249 0.00 0.00 +0.010 A ATOM 12 C LIG 1 1.367 0.354 -2.194 0.00 0.00 +0.026 A ATOM 13 C LIG 1 1.754 1.053 -3.320 0.00 0.00 +0.093 A ATOM 14 C LIG 1 2.631 -0.021 0.064 0.00 0.00 +0.012 A ATOM 15 N LIG 1 3.023 1.525 -3.109 0.00 0.00 -0.359 N ATOM 16 H LIG 1 3.563 2.070 -3.768 0.00 0.00 +0.165 HD ATOM 17 C LIG 1 3.838 0.241 0.730 0.00 0.00 +0.025 A BRANCH 7 19 ATOM 18 C LIG 1 6.503 0.888 2.011 0.00 0.00 +0.404 C ATOM 19 N LIG 1 6.087 1.240 0.761 0.00 0.00 -0.250 N ATOM 20 H LIG 1 6.769 1.774 0.239 0.00 0.00 +0.158 HD ATOM 21 O LIG 1 5.899 0.246 2.856 0.00 0.00 -0.226 OA BRANCH 18 23 ATOM 22 C LIG 1 8.328 1.087 3.464 0.00 0.00 +0.282 C ATOM 23 O LIG 1 7.759 1.382 2.187 0.00 0.00 -0.453 OA ENDBRANCH 18 23 ENDBRANCH 7 19 ENDBRANCH 1 12 BRANCH 2 24 ATOM 24 C LIG 1 0.361 -1.818 -4.031 0.00 0.00 +0.421 C ATOM 25 F LIG 1 1.649 -2.147 -3.741 0.00 0.00 -0.166 F ATOM 26 F LIG 1 0.411 -0.967 -5.093 0.00 0.00 -0.166 F ATOM 27 F LIG 1 -0.194 -2.965 -4.524 0.00 0.00 -0.166 F ENDBRANCH 2 24 BRANCH 5 28 ATOM 28 N LIG 1 -2.518 0.152 0.345 0.00 0.00 -0.311 N ATOM 29 H LIG 1 -2.041 1.019 0.576 0.00 0.00 +0.149 HD BRANCH 28 30 ATOM 30 C LIG 1 -3.972 0.233 0.234 0.00 0.00 +0.075 C ATOM 31 C LIG 1 -4.625 -1.092 0.690 0.00 0.00 +0.040 C ATOM 32 C LIG 1 -5.179 -1.005 2.114 0.00 0.00 +0.052 C ATOM 33 C LIG 1 -6.255 0.086 2.222 0.00 0.00 +0.018 C ATOM 34 C LIG 1 -5.935 1.335 1.397 0.00 0.00 +0.003 C ATOM 35 C LIG 1 -4.454 1.440 1.063 0.00 0.00 +0.022 C BRANCH 32 36 ATOM 36 N LIG 1 -5.739 -2.285 2.553 0.00 0.00 -0.327 NA ATOM 37 H LIG 1 -6.465 -2.586 1.903 0.00 0.00 +0.118 HD ATOM 38 H LIG 1 -5.012 -3.000 2.504 0.00 0.00 +0.118 HD ENDBRANCH 32 36 ENDBRANCH 28 30 ENDBRANCH 5 28 TORSDOF 7