REMARK Name = BDB031429 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.708 -0.007 -0.333 0.00 0.00 -0.016 A ATOM 2 C LIG 1 2.843 -0.752 -1.155 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.477 -0.635 -0.957 0.00 0.00 +0.045 A ATOM 4 C LIG 1 0.402 -1.354 -1.637 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.780 -0.959 -1.054 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -0.606 0.082 -0.035 0.00 0.00 +0.192 C ATOM 7 O LIG 1 0.573 -2.166 -2.526 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.912 0.191 0.009 0.00 0.00 +0.019 A ATOM 9 C LIG 1 1.747 0.914 0.848 0.00 0.00 +0.009 A ATOM 10 C LIG 1 3.135 0.816 0.668 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.242 -0.351 1.296 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -2.493 0.152 1.704 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -3.096 -0.278 2.889 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.464 -1.231 3.681 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -3.216 -1.776 5.129 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -1.235 -1.757 3.299 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -0.631 -1.325 2.114 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 19 ATOM 18 C LIG 1 5.638 0.373 -1.913 0.00 0.00 +0.046 C ATOM 19 C LIG 1 5.223 -0.100 -0.514 0.00 0.00 +0.085 C ATOM 20 C LIG 1 5.719 -1.528 -0.254 0.00 0.00 +0.046 C BRANCH 19 21 ATOM 21 O LIG 1 5.878 0.753 0.432 0.00 0.00 -0.385 OA ATOM 22 H LIG 1 6.836 0.676 0.286 0.00 0.00 +0.211 HD ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 6 23 ATOM 23 O LIG 1 -1.214 1.245 -0.607 0.00 0.00 -0.347 OA BRANCH 23 24 ATOM 24 C LIG 1 -0.879 2.507 -0.041 0.00 0.00 +0.166 C BRANCH 24 25 ATOM 25 C LIG 1 -1.933 3.507 -0.485 0.00 0.00 +0.015 C ATOM 26 C LIG 1 -1.938 3.905 -1.985 0.00 0.00 +0.006 C ATOM 27 C LIG 1 -2.305 5.332 -1.529 0.00 0.00 +0.001 C ATOM 28 C LIG 1 -1.633 4.999 -0.182 0.00 0.00 +0.006 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 6 23 BRANCH 5 29 ATOM 29 C LIG 1 -2.082 -1.398 -1.532 0.00 0.00 +0.166 C BRANCH 29 30 ATOM 30 C LIG 1 -2.670 -2.533 -0.720 0.00 0.00 +0.059 A ATOM 31 N LIG 1 -3.856 -2.304 -0.096 0.00 0.00 -0.257 NA ATOM 32 C LIG 1 -4.357 -3.304 0.670 0.00 0.00 +0.131 A ATOM 33 C LIG 1 -3.742 -4.534 0.836 0.00 0.00 +0.059 A ATOM 34 CL LIG 1 -4.440 -5.745 1.830 0.00 0.00 -0.082 Cl ATOM 35 C LIG 1 -2.544 -4.764 0.173 0.00 0.00 +0.023 A ATOM 36 C LIG 1 -2.000 -3.754 -0.618 0.00 0.00 +0.026 A ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 8