REMARK Name = BDB020285 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.313 0.727 1.480 0.00 0.00 +0.179 C ATOM 2 N LIG 1 -0.268 0.058 0.650 0.00 0.00 -0.286 N ATOM 3 C LIG 1 0.604 -0.834 1.258 0.00 0.00 +0.233 C ATOM 4 O LIG 1 0.446 -1.158 2.444 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -0.157 0.556 -0.728 0.00 0.00 +0.127 C ATOM 6 C LIG 1 0.110 2.069 -0.743 0.00 0.00 +0.130 C ATOM 7 N LIG 1 -0.736 2.805 0.195 0.00 0.00 -0.263 N ATOM 8 C LIG 1 -0.592 4.181 0.264 0.00 0.00 +0.408 C ATOM 9 O LIG 1 0.252 4.794 -0.385 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 -1.811 2.054 0.854 0.00 0.00 +0.143 C ENDROOT BRANCH 1 13 ATOM 11 N LIG 1 -2.250 -1.405 2.286 0.00 0.00 -0.310 N ATOM 12 H LIG 1 -1.289 -1.587 2.570 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 -2.540 -0.186 1.728 0.00 0.00 +0.235 C ATOM 14 O LIG 1 -3.696 0.177 1.508 0.00 0.00 -0.274 OA BRANCH 11 15 ATOM 15 C LIG 1 -3.247 -2.417 2.534 0.00 0.00 +0.139 C BRANCH 15 20 ATOM 16 C LIG 1 -3.967 -4.702 -1.089 0.00 0.00 -0.015 A ATOM 17 C LIG 1 -4.806 -3.636 -0.733 0.00 0.00 +0.046 A ATOM 18 CL LIG 1 -6.162 -3.169 -1.700 0.00 0.00 -0.083 Cl ATOM 19 C LIG 1 -4.574 -2.907 0.441 0.00 0.00 +0.025 A ATOM 20 C LIG 1 -3.508 -3.231 1.292 0.00 0.00 -0.029 A ATOM 21 C LIG 1 -2.671 -4.298 0.944 0.00 0.00 +0.005 A ATOM 22 C LIG 1 -2.905 -5.030 -0.225 0.00 0.00 +0.006 A BRANCH 16 23 ATOM 23 C LIG 1 -4.173 -5.533 -2.330 0.00 0.00 +0.114 C BRANCH 23 24 ATOM 24 N LIG 1 -4.870 -6.777 -2.025 0.00 0.00 -0.326 NA ATOM 25 H LIG 1 -5.805 -6.548 -1.685 0.00 0.00 +0.119 HD ATOM 26 H LIG 1 -5.011 -7.297 -2.891 0.00 0.00 +0.119 HD ENDBRANCH 23 24 ENDBRANCH 16 23 ENDBRANCH 15 20 ENDBRANCH 11 15 ENDBRANCH 1 13 BRANCH 3 27 ATOM 27 C LIG 1 1.757 -1.468 0.431 0.00 0.00 +0.138 C BRANCH 27 28 ATOM 28 N LIG 1 2.172 -2.732 1.079 0.00 0.00 -0.320 NA ATOM 29 H LIG 1 2.396 -2.514 2.055 0.00 0.00 +0.119 HD ATOM 30 H LIG 1 1.356 -3.342 1.145 0.00 0.00 +0.119 HD ENDBRANCH 27 28 BRANCH 27 31 ATOM 31 C LIG 1 2.938 -0.487 0.328 0.00 0.00 +0.031 C BRANCH 31 32 ATOM 32 C LIG 1 3.931 -0.799 -0.814 0.00 0.00 -0.009 C ATOM 33 C LIG 1 4.870 0.394 -1.047 0.00 0.00 +0.003 C ATOM 34 C LIG 1 5.788 0.186 -2.257 0.00 0.00 +0.000 C ATOM 35 C LIG 1 6.073 -1.285 -2.564 0.00 0.00 +0.000 C ATOM 36 C LIG 1 6.091 -2.122 -1.294 0.00 0.00 +0.000 C ATOM 37 C LIG 1 4.745 -2.085 -0.565 0.00 0.00 +0.003 C ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 3 27 BRANCH 8 38 ATOM 38 O LIG 1 -1.504 4.765 1.131 0.00 0.00 -0.410 OA BRANCH 38 39 ATOM 39 C LIG 1 -1.350 6.150 1.247 0.00 0.00 +0.151 A ATOM 40 C LIG 1 -0.481 6.701 2.193 0.00 0.00 +0.083 A ATOM 41 CL LIG 1 0.471 5.707 3.235 0.00 0.00 -0.080 Cl ATOM 42 C LIG 1 -0.396 8.090 2.319 0.00 0.00 +0.024 A ATOM 43 C LIG 1 -1.184 8.914 1.508 0.00 0.00 +0.002 A ATOM 44 C LIG 1 -2.061 8.353 0.575 0.00 0.00 +0.004 A ATOM 45 C LIG 1 -2.154 6.967 0.446 0.00 0.00 +0.048 A ENDBRANCH 38 39 ENDBRANCH 8 38 TORSDOF 11