REMARK Name = BDB030869 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.258 -1.135 -1.367 0.00 0.00 +0.090 A ATOM 2 C LIG 1 -0.550 -2.226 -2.154 0.00 0.00 +0.099 A ATOM 3 C LIG 1 -1.808 -2.747 -1.956 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -2.694 -2.266 -1.064 0.00 0.00 -0.222 NA ATOM 5 C LIG 1 -2.311 -1.220 -0.328 0.00 0.00 +0.216 A ATOM 6 N LIG 1 -1.116 -0.636 -0.449 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.093 0.739 1.222 0.00 0.00 +0.052 A ATOM 8 C LIG 1 4.061 1.075 -0.147 0.00 0.00 +0.063 A ATOM 9 BR LIG 1 5.274 2.289 -0.972 0.00 0.00 -0.046 Br ATOM 10 C LIG 1 2.972 0.616 -0.913 0.00 0.00 +0.063 A ATOM 11 C LIG 1 1.916 -0.115 -0.367 0.00 0.00 +0.010 A ATOM 12 C LIG 1 1.006 -0.419 -1.428 0.00 0.00 +0.026 A ATOM 13 C LIG 1 1.498 0.181 -2.570 0.00 0.00 +0.093 A ATOM 14 C LIG 1 1.931 -0.383 1.015 0.00 0.00 +0.012 A ATOM 15 N LIG 1 2.682 0.792 -2.249 0.00 0.00 -0.359 N ATOM 16 H LIG 1 3.268 1.311 -2.890 0.00 0.00 +0.165 HD ATOM 17 C LIG 1 3.010 0.058 1.793 0.00 0.00 +0.025 A BRANCH 7 19 ATOM 18 C LIG 1 6.479 0.948 1.939 0.00 0.00 +0.404 C ATOM 19 N LIG 1 5.126 1.091 2.115 0.00 0.00 -0.250 N ATOM 20 H LIG 1 4.898 1.174 3.096 0.00 0.00 +0.158 HD ATOM 21 O LIG 1 7.265 1.294 2.815 0.00 0.00 -0.226 OA BRANCH 18 23 ATOM 22 C LIG 1 8.245 0.133 0.640 0.00 0.00 +0.282 C ATOM 23 O LIG 1 6.838 0.316 0.793 0.00 0.00 -0.453 OA ENDBRANCH 18 23 ENDBRANCH 7 19 ENDBRANCH 1 12 BRANCH 2 24 ATOM 24 C LIG 1 0.377 -2.826 -3.143 0.00 0.00 +0.421 C ATOM 25 F LIG 1 1.637 -3.026 -2.671 0.00 0.00 -0.166 F ATOM 26 F LIG 1 0.503 -2.081 -4.276 0.00 0.00 -0.166 F ATOM 27 F LIG 1 -0.037 -4.055 -3.573 0.00 0.00 -0.166 F ENDBRANCH 2 24 BRANCH 5 28 ATOM 28 N LIG 1 -3.228 -0.759 0.594 0.00 0.00 -0.311 N ATOM 29 H LIG 1 -4.143 -1.130 0.345 0.00 0.00 +0.149 HD BRANCH 28 30 ATOM 30 C LIG 1 -3.210 0.660 0.931 0.00 0.00 +0.076 C ATOM 31 C LIG 1 -4.104 0.881 2.165 0.00 0.00 +0.053 C ATOM 32 C LIG 1 -5.598 0.744 1.861 0.00 0.00 +0.116 C ATOM 33 C LIG 1 -6.021 1.635 0.696 0.00 0.00 +0.031 C ATOM 34 C LIG 1 -5.165 1.400 -0.547 0.00 0.00 +0.004 C ATOM 35 C LIG 1 -3.675 1.542 -0.240 0.00 0.00 +0.022 C BRANCH 32 36 ATOM 36 O LIG 1 -5.920 -0.609 1.537 0.00 0.00 -0.392 OA ATOM 37 H LIG 1 -5.610 -1.166 2.275 0.00 0.00 +0.210 HD ENDBRANCH 32 36 ENDBRANCH 28 30 ENDBRANCH 5 28 TORSDOF 7