REMARK Name = BDB011251 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.252 -1.006 -0.039 0.00 0.00 +0.054 A ATOM 2 N LIG 1 0.330 0.036 -0.216 0.00 0.00 -0.339 N ATOM 3 C LIG 1 -0.914 -0.523 -0.193 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -2.330 -0.080 -0.305 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -3.013 -1.417 -0.296 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.102 -2.488 -0.105 0.00 0.00 +0.253 C ATOM 7 O LIG 1 -2.299 -3.688 -0.024 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.803 -1.877 -0.065 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.545 -2.203 0.044 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.419 -1.570 -0.500 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -5.204 -0.506 -0.974 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -6.583 -0.651 -1.166 0.00 0.00 +0.078 A ATOM 13 CL LIG 1 -7.497 0.688 -1.749 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -7.200 -1.865 -0.893 0.00 0.00 +0.142 A ATOM 15 F LIG 1 -8.519 -2.024 -1.071 0.00 0.00 -0.204 F ATOM 16 C LIG 1 -6.450 -2.935 -0.432 0.00 0.00 +0.041 A ATOM 17 C LIG 1 -5.071 -2.787 -0.239 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.781 0.804 0.849 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.698 0.369 2.185 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.122 1.189 3.234 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.636 2.453 2.959 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -4.155 3.465 4.250 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -3.730 2.904 1.646 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -3.304 2.085 0.596 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 25 C LIG 1 4.839 -0.891 -1.156 0.00 0.00 +0.038 A ATOM 26 C LIG 1 3.449 -1.042 -1.156 0.00 0.00 +0.026 A ATOM 27 C LIG 1 2.708 -0.834 0.017 0.00 0.00 +0.041 A ATOM 28 C LIG 1 3.369 -0.494 1.215 0.00 0.00 +0.129 A ATOM 29 C LIG 1 4.762 -0.360 1.212 0.00 0.00 +0.047 A ATOM 30 C LIG 1 5.494 -0.560 0.035 0.00 0.00 +0.016 A BRANCH 25 34 ATOM 31 C LIG 1 7.513 -0.524 -3.808 0.00 0.00 +0.128 C ATOM 32 N LIG 1 6.785 -0.459 -2.566 0.00 0.00 -0.314 N ATOM 33 H LIG 1 6.999 0.302 -1.937 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 5.577 -1.115 -2.431 0.00 0.00 +0.244 C ATOM 35 O LIG 1 5.091 -1.820 -3.308 0.00 0.00 -0.270 OA ENDBRANCH 25 34 BRANCH 28 36 ATOM 36 O LIG 1 2.578 -0.309 2.319 0.00 0.00 -0.494 OA ATOM 37 C LIG 1 3.223 -0.180 3.578 0.00 0.00 +0.277 C ENDBRANCH 28 36 ENDBRANCH 1 27 BRANCH 2 38 ATOM 38 C LIG 1 0.694 1.437 -0.436 0.00 0.00 +0.081 C ATOM 39 C LIG 1 0.550 2.285 0.826 0.00 0.00 +0.030 C ATOM 40 C LIG 1 -0.022 2.069 -1.630 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 6