REMARK Name = BDB020000 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.695 -0.605 1.052 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.089 -1.488 0.300 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.469 -1.277 0.161 0.00 0.00 -0.016 A ATOM 4 C LIG 1 -2.048 -0.160 0.785 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -1.281 0.725 1.560 0.00 0.00 -0.026 A ATOM 6 C LIG 1 0.095 0.489 1.688 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.287 -2.188 -0.638 0.00 0.00 -0.007 A ATOM 8 C LIG 1 -2.639 -3.471 -0.150 0.00 0.00 +0.030 A ATOM 9 C LIG 1 -3.406 -4.306 -0.961 0.00 0.00 +0.067 A ATOM 10 N LIG 1 -3.582 -5.456 -0.241 0.00 0.00 -0.277 N ATOM 11 H LIG 1 -4.091 -6.286 -0.521 0.00 0.00 +0.189 HD ATOM 12 N LIG 1 -3.003 -5.446 0.967 0.00 0.00 -0.178 NA ATOM 13 C LIG 1 -3.858 -3.945 -2.234 0.00 0.00 +0.028 A ATOM 14 C LIG 1 -3.516 -2.675 -2.697 0.00 0.00 +0.003 A ATOM 15 C LIG 1 -2.437 -4.234 1.042 0.00 0.00 +0.068 A ATOM 16 C LIG 1 -1.713 -3.849 2.281 0.00 0.00 +0.068 C ATOM 17 C LIG 1 -2.747 -1.812 -1.917 0.00 0.00 +0.009 A ENDBRANCH 3 7 BRANCH 1 20 ATOM 18 N LIG 1 2.813 -1.455 0.199 0.00 0.00 -0.307 N ATOM 19 H LIG 1 2.338 -1.577 -0.684 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 2.161 -0.800 1.221 0.00 0.00 +0.244 C ATOM 21 O LIG 1 2.724 -0.358 2.216 0.00 0.00 -0.270 OA BRANCH 18 22 ATOM 22 C LIG 1 4.254 -1.574 0.181 0.00 0.00 +0.139 C BRANCH 22 29 ATOM 23 C LIG 1 5.831 3.176 -0.345 0.00 0.00 +0.045 C ATOM 24 C LIG 1 5.624 1.815 -0.946 0.00 0.00 -0.032 A ATOM 25 C LIG 1 5.957 1.533 -2.279 0.00 0.00 +0.044 A ATOM 26 CL LIG 1 6.631 2.738 -3.318 0.00 0.00 -0.083 Cl ATOM 27 C LIG 1 5.746 0.257 -2.809 0.00 0.00 +0.020 A ATOM 28 C LIG 1 5.202 -0.754 -2.016 0.00 0.00 +0.006 A ATOM 29 C LIG 1 4.869 -0.499 -0.680 0.00 0.00 -0.030 A ATOM 30 C LIG 1 5.077 0.788 -0.159 0.00 0.00 +0.010 A ENDBRANCH 22 29 ENDBRANCH 18 22 ENDBRANCH 1 20 BRANCH 5 31 ATOM 31 C LIG 1 -1.919 1.926 2.221 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 N LIG 1 -2.238 2.951 1.251 0.00 0.00 -0.313 N ATOM 33 C LIG 1 -3.490 3.157 0.657 0.00 0.00 +0.204 A ATOM 34 N LIG 1 -4.610 2.561 0.861 0.00 0.00 -0.268 NA ATOM 35 H LIG 1 -4.501 1.853 1.584 0.00 0.00 +0.190 HD ATOM 36 N LIG 1 -3.270 4.193 -0.255 0.00 0.00 -0.320 N ATOM 37 C LIG 1 -4.279 4.666 -1.168 0.00 0.00 +0.152 C ATOM 38 C LIG 1 -1.936 4.562 -0.242 0.00 0.00 +0.106 A ATOM 39 C LIG 1 -1.308 3.815 0.675 0.00 0.00 +0.107 A ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 6