REMARK Name = BDB036552 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.006 -2.171 -1.595 0.00 0.00 +0.142 A ATOM 2 C LIG 1 -1.758 -0.999 -1.304 0.00 0.00 +0.078 A ATOM 3 C LIG 1 -1.105 0.236 -1.189 0.00 0.00 +0.076 A ATOM 4 C LIG 1 0.276 0.239 -1.366 0.00 0.00 +0.171 A ATOM 5 C LIG 1 1.036 -0.880 -1.642 0.00 0.00 +0.068 A ATOM 6 C LIG 1 2.362 -0.379 -1.726 0.00 0.00 +0.188 A ATOM 7 N LIG 1 2.397 0.940 -1.520 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 1.087 1.327 -1.298 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 0.389 -2.124 -1.765 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -1.067 -4.537 -1.963 0.00 0.00 +0.277 C ATOM 11 O LIG 1 -1.757 -3.322 -1.700 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 -3.152 -1.144 -1.100 0.00 0.00 -0.295 N ATOM 13 H LIG 1 -3.488 -2.006 -1.524 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 -4.117 -0.367 -0.565 0.00 0.00 +0.145 A ATOM 15 N LIG 1 -5.423 -0.604 -0.803 0.00 0.00 -0.156 NA ATOM 16 N LIG 1 -6.020 0.349 -0.100 0.00 0.00 -0.266 N ATOM 17 C LIG 1 -7.433 0.619 0.093 0.00 0.00 +0.145 C ATOM 18 C LIG 1 -7.459 1.835 1.079 0.00 0.00 +0.036 C ATOM 19 C LIG 1 -5.995 2.131 1.420 0.00 0.00 +0.014 C ATOM 20 C LIG 1 -5.582 2.551 2.800 0.00 0.00 +0.014 C ATOM 21 C LIG 1 -5.514 3.532 1.659 0.00 0.00 +0.014 C ATOM 22 C LIG 1 -5.192 1.135 0.611 0.00 0.00 +0.047 A ATOM 23 C LIG 1 -3.927 0.715 0.358 0.00 0.00 +0.069 A ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 24 ATOM 24 N LIG 1 3.478 -1.167 -1.975 0.00 0.00 -0.196 N ATOM 25 H LIG 1 3.400 -2.177 -1.923 0.00 0.00 +0.175 HD BRANCH 24 26 ATOM 26 S LIG 1 5.058 -0.633 -1.802 0.00 0.00 +0.081 S ATOM 27 O LIG 1 5.255 0.427 -2.768 0.00 0.00 -0.150 OA ATOM 28 O LIG 1 5.878 -1.829 -1.854 0.00 0.00 -0.150 OA BRANCH 26 29 ATOM 29 C LIG 1 5.146 -0.024 -0.143 0.00 0.00 +0.191 A ATOM 30 C LIG 1 4.666 -0.824 0.905 0.00 0.00 +0.150 A ATOM 31 C LIG 1 4.667 -0.344 2.219 0.00 0.00 +0.048 A ATOM 32 C LIG 1 5.205 0.908 2.503 0.00 0.00 +0.007 A ATOM 33 C LIG 1 5.734 1.684 1.473 0.00 0.00 +0.048 A ATOM 34 C LIG 1 5.692 1.229 0.149 0.00 0.00 +0.150 A BRANCH 30 35 ATOM 35 O LIG 1 4.134 -2.065 0.657 0.00 0.00 -0.493 OA ATOM 36 C LIG 1 4.983 -3.095 1.174 0.00 0.00 +0.277 C ENDBRANCH 30 35 BRANCH 34 37 ATOM 37 O LIG 1 6.304 1.990 -0.808 0.00 0.00 -0.493 OA ATOM 38 C LIG 1 5.522 3.140 -1.137 0.00 0.00 +0.277 C ENDBRANCH 34 37 ENDBRANCH 26 29 ENDBRANCH 24 26 ENDBRANCH 6 24 TORSDOF 8