REMARK Name = BDB031408 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.604 -0.672 0.533 0.00 0.00 +0.121 C ATOM 2 N LIG 1 -0.719 0.730 1.044 0.00 0.00 -0.275 N ATOM 3 C LIG 1 0.474 1.423 0.983 0.00 0.00 +0.248 C ATOM 4 O LIG 1 0.726 2.519 1.444 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 1.391 0.615 0.183 0.00 0.00 +0.046 A ATOM 6 C LIG 1 2.654 0.966 -0.273 0.00 0.00 +0.020 A ATOM 7 C LIG 1 3.325 0.091 -1.143 0.00 0.00 -0.013 A ATOM 8 C LIG 1 2.660 -1.097 -1.529 0.00 0.00 +0.045 A ATOM 9 C LIG 1 1.384 -1.414 -1.048 0.00 0.00 +0.130 A ATOM 10 F LIG 1 0.806 -2.546 -1.467 0.00 0.00 -0.205 F ATOM 11 C LIG 1 0.747 -0.569 -0.164 0.00 0.00 +0.031 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 -0.532 -1.693 1.714 0.00 0.00 -0.017 A ATOM 13 C LIG 1 -0.102 -3.022 1.514 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -0.025 -3.950 2.561 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.368 -3.567 3.849 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -0.277 -4.699 5.139 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -0.778 -2.264 4.095 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -0.853 -1.342 3.042 0.00 0.00 +0.007 A ENDBRANCH 1 12 BRANCH 1 21 ATOM 19 C LIG 1 -4.367 -1.028 -0.631 0.00 0.00 +0.010 C ATOM 20 C LIG 1 -3.072 -1.528 -0.087 0.00 0.00 +0.023 C ATOM 21 C LIG 1 -1.726 -0.943 -0.504 0.00 0.00 +0.099 C ATOM 22 C LIG 1 -2.158 -2.324 -0.974 0.00 0.00 +0.044 C BRANCH 21 23 ATOM 23 O LIG 1 -1.778 0.032 -1.579 0.00 0.00 -0.385 OA ATOM 24 H LIG 1 -2.248 0.839 -1.278 0.00 0.00 +0.210 HD ENDBRANCH 21 23 ENDBRANCH 1 21 BRANCH 7 25 ATOM 25 C LIG 1 4.712 0.421 -1.688 0.00 0.00 +0.085 C ATOM 26 C LIG 1 4.656 0.665 -3.201 0.00 0.00 +0.046 C ATOM 27 C LIG 1 5.722 -0.685 -1.353 0.00 0.00 +0.046 C BRANCH 25 28 ATOM 28 O LIG 1 5.195 1.624 -1.079 0.00 0.00 -0.385 OA ATOM 29 H LIG 1 6.066 1.824 -1.459 0.00 0.00 +0.211 HD ENDBRANCH 25 28 ENDBRANCH 7 25 BRANCH 2 30 ATOM 30 C LIG 1 -1.938 1.355 1.539 0.00 0.00 +0.164 C BRANCH 30 31 ATOM 31 C LIG 1 -2.446 2.476 0.648 0.00 0.00 +0.059 A ATOM 32 N LIG 1 -3.176 2.130 -0.447 0.00 0.00 -0.257 NA ATOM 33 C LIG 1 -3.629 3.141 -1.235 0.00 0.00 +0.131 A ATOM 34 C LIG 1 -3.376 4.482 -0.998 0.00 0.00 +0.059 A ATOM 35 CL LIG 1 -3.983 5.695 -2.047 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 -2.613 4.819 0.111 0.00 0.00 +0.023 A ATOM 37 C LIG 1 -2.141 3.805 0.945 0.00 0.00 +0.026 A ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 7