REMARK Name = BDB012111 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.581 0.297 -1.431 0.00 0.00 +0.019 A ATOM 2 C LIG 1 -1.571 0.823 -0.604 0.00 0.00 -0.024 A ATOM 3 C LIG 1 -1.825 0.361 0.799 0.00 0.00 +0.046 C ATOM 4 C LIG 1 -2.313 1.880 -1.263 0.00 0.00 +0.047 A ATOM 5 C LIG 1 -1.796 2.158 -2.513 0.00 0.00 +0.059 A ATOM 6 S LIG 1 -0.531 1.111 -2.949 0.00 0.00 -0.096 S ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -3.434 2.644 -0.730 0.00 0.00 +0.245 C ATOM 8 N LIG 1 -4.588 1.969 -0.416 0.00 0.00 -0.307 N ATOM 9 H LIG 1 -5.325 2.606 -0.147 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -3.391 3.864 -0.595 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 -4.977 0.675 -0.947 0.00 0.00 +0.145 C BRANCH 11 12 ATOM 12 C LIG 1 -6.230 0.219 -0.264 0.00 0.00 +0.037 A ATOM 13 C LIG 1 -6.029 -0.750 0.864 0.00 0.00 +0.254 A ATOM 14 O LIG 1 -4.917 -1.128 1.217 0.00 0.00 -0.268 OA ATOM 15 N LIG 1 -7.163 -1.204 1.488 0.00 0.00 -0.326 N ATOM 16 H LIG 1 -7.005 -1.853 2.250 0.00 0.00 +0.169 HD ATOM 17 C LIG 1 -8.441 -0.843 1.145 0.00 0.00 +0.016 A ATOM 18 C LIG 1 -9.558 -1.443 1.941 0.00 0.00 +0.063 C ATOM 19 C LIG 1 -8.624 0.013 0.129 0.00 0.00 +0.024 A ATOM 20 C LIG 1 -7.494 0.562 -0.605 0.00 0.00 -0.039 A ATOM 21 C LIG 1 -7.863 1.511 -1.712 0.00 0.00 +0.044 C ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 4 7 BRANCH 1 24 ATOM 22 C LIG 1 0.693 -3.284 -1.587 0.00 0.00 +0.035 C ATOM 23 C LIG 1 -0.035 -1.979 -1.655 0.00 0.00 -0.025 C ATOM 24 C LIG 1 0.358 -0.772 -1.182 0.00 0.00 -0.034 C BRANCH 24 25 ATOM 25 C LIG 1 1.700 -0.577 -0.460 0.00 0.00 +0.020 C ATOM 26 C LIG 1 1.632 -1.088 0.996 0.00 0.00 +0.010 C ATOM 27 C LIG 1 2.578 -0.361 1.958 0.00 0.00 +0.023 C ATOM 28 C LIG 1 3.889 0.067 1.299 0.00 0.00 +0.076 C ATOM 29 C LIG 1 3.637 0.985 0.091 0.00 0.00 +0.023 C ATOM 30 C LIG 1 2.230 0.866 -0.505 0.00 0.00 +0.010 C BRANCH 28 31 ATOM 31 N LIG 1 4.678 -1.103 0.929 0.00 0.00 -0.278 N ATOM 32 H LIG 1 4.217 -1.964 0.668 0.00 0.00 +0.152 HD ATOM 33 C LIG 1 6.018 -1.115 0.670 0.00 0.00 +0.401 C ATOM 34 O LIG 1 6.572 -2.125 0.260 0.00 0.00 -0.226 OA BRANCH 33 35 ATOM 35 O LIG 1 6.606 0.079 0.910 0.00 0.00 -0.445 OA BRANCH 35 36 ATOM 36 C LIG 1 8.024 0.270 0.675 0.00 0.00 +0.107 C ATOM 37 C LIG 1 8.286 1.736 1.052 0.00 0.00 +0.055 C ATOM 38 C LIG 1 8.374 0.076 -0.805 0.00 0.00 +0.055 C ATOM 39 C LIG 1 8.866 -0.629 1.586 0.00 0.00 +0.055 C ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 8