REMARK Name = BDB045378 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.085 -0.566 -1.359 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -0.034 0.804 -1.011 0.00 0.00 +0.008 A ATOM 3 C LIG 1 -0.937 1.159 0.021 0.00 0.00 +0.026 A ATOM 4 C LIG 1 -1.056 2.517 0.388 0.00 0.00 +0.012 A ATOM 5 C LIG 1 -0.309 3.513 -0.238 0.00 0.00 +0.001 A ATOM 6 C LIG 1 0.576 3.173 -1.249 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -1.694 0.148 0.659 0.00 0.00 +0.138 A ATOM 8 C LIG 1 -1.563 -1.205 0.309 0.00 0.00 +0.059 A ATOM 9 C LIG 1 0.710 1.838 -1.632 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -0.663 -1.547 -0.701 0.00 0.00 +0.044 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 1.024 -0.996 -2.349 0.00 0.00 -0.216 N ATOM 12 H LIG 1 1.166 -0.412 -3.169 0.00 0.00 +0.174 HD BRANCH 11 14 ATOM 13 O LIG 1 3.293 -1.818 -3.026 0.00 0.00 -0.150 OA ATOM 14 S LIG 1 2.429 -1.798 -1.864 0.00 0.00 +0.072 S ATOM 15 O LIG 1 2.071 -3.020 -1.176 0.00 0.00 -0.150 OA BRANCH 14 16 ATOM 16 C LIG 1 3.154 -0.691 -0.675 0.00 0.00 +0.109 A ATOM 17 C LIG 1 2.840 -0.828 0.681 0.00 0.00 +0.030 A ATOM 18 C LIG 1 3.403 0.049 1.610 0.00 0.00 +0.017 A ATOM 19 C LIG 1 4.287 1.039 1.179 0.00 0.00 +0.018 A ATOM 20 BR LIG 1 5.044 2.229 2.438 0.00 0.00 -0.050 Br ATOM 21 C LIG 1 4.623 1.158 -0.171 0.00 0.00 +0.017 A ATOM 22 C LIG 1 4.060 0.286 -1.104 0.00 0.00 +0.030 A ENDBRANCH 14 16 ENDBRANCH 11 14 ENDBRANCH 1 11 BRANCH 7 23 ATOM 23 O LIG 1 -2.566 0.538 1.650 0.00 0.00 -0.505 OA ATOM 24 H LIG 1 -3.317 -0.093 1.654 0.00 0.00 +0.292 HD ENDBRANCH 7 23 BRANCH 8 25 ATOM 25 S LIG 1 -2.403 -2.542 1.148 0.00 0.00 -0.045 S BRANCH 25 26 ATOM 26 C LIG 1 -4.065 -2.256 0.724 0.00 0.00 +0.213 A ATOM 27 N LIG 1 -4.836 -3.185 0.155 0.00 0.00 -0.145 NA ATOM 28 N LIG 1 -6.005 -2.535 0.050 0.00 0.00 -0.264 N ATOM 29 H LIG 1 -6.803 -3.006 -0.365 0.00 0.00 +0.190 HD ATOM 30 C LIG 1 -5.914 -1.276 0.555 0.00 0.00 +0.217 A ATOM 31 N LIG 1 -4.696 -1.069 1.000 0.00 0.00 -0.209 NA ENDBRANCH 25 26 ENDBRANCH 8 25 TORSDOF 6