REMARK Name = BDB011829 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.071 0.373 0.804 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -0.796 -0.453 1.015 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -0.413 -0.696 2.162 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -0.122 -0.905 -0.127 0.00 0.00 -0.262 N ATOM 5 C LIG 1 -0.731 -1.016 -1.424 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -2.109 -1.278 -1.600 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -2.670 -1.277 -2.889 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -1.869 -1.085 -4.011 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -0.500 -0.909 -3.856 0.00 0.00 +0.002 A ATOM 10 N LIG 1 -2.936 -1.633 -0.504 0.00 0.00 -0.266 N ATOM 11 C LIG 1 -3.687 -2.805 -0.452 0.00 0.00 +0.241 C ATOM 12 O LIG 1 -4.620 -2.949 0.346 0.00 0.00 -0.273 OA ATOM 13 C LIG 1 0.063 -0.882 -2.577 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -3.207 -0.608 0.508 0.00 0.00 +0.145 C ENDROOT BRANCH 1 16 ATOM 15 C LIG 1 -2.818 2.369 -0.487 0.00 0.00 +0.230 C ATOM 16 N LIG 1 -1.859 1.427 -0.195 0.00 0.00 -0.301 N ATOM 17 H LIG 1 -0.897 1.664 -0.402 0.00 0.00 +0.150 HD ATOM 18 O LIG 1 -3.944 2.351 0.001 0.00 0.00 -0.274 OA BRANCH 15 19 ATOM 19 C LIG 1 -2.345 3.445 -1.488 0.00 0.00 +0.137 C ATOM 20 C LIG 1 -1.663 4.572 -0.718 0.00 0.00 +0.034 C BRANCH 19 22 ATOM 21 C LIG 1 -3.985 3.030 -3.233 0.00 0.00 +0.101 C ATOM 22 N LIG 1 -3.482 3.990 -2.257 0.00 0.00 -0.309 NA ATOM 23 H LIG 1 -4.233 4.194 -1.589 0.00 0.00 +0.122 HD ENDBRANCH 19 22 ENDBRANCH 15 19 ENDBRANCH 1 16 BRANCH 4 24 ATOM 24 C LIG 1 1.171 -1.567 0.093 0.00 0.00 +0.171 C BRANCH 24 25 ATOM 25 C LIG 1 2.241 -0.606 0.548 0.00 0.00 +0.089 A ATOM 26 C LIG 1 2.514 0.736 0.152 0.00 0.00 +0.025 A ATOM 27 C LIG 1 3.611 1.125 0.926 0.00 0.00 +0.075 A ATOM 28 C LIG 1 4.254 2.361 0.725 0.00 0.00 +0.028 A ATOM 29 C LIG 1 3.715 3.246 -0.211 0.00 0.00 +0.002 A ATOM 30 C LIG 1 2.587 2.905 -0.946 0.00 0.00 +0.001 A ATOM 31 N LIG 1 3.858 0.059 1.781 0.00 0.00 -0.231 N ATOM 32 C LIG 1 1.986 1.653 -0.781 0.00 0.00 +0.012 A ATOM 33 N LIG 1 3.162 -1.044 1.417 0.00 0.00 -0.169 NA BRANCH 31 34 ATOM 34 C LIG 1 4.765 -0.032 2.874 0.00 0.00 +0.083 A ATOM 35 C LIG 1 4.967 1.009 3.797 0.00 0.00 +0.077 A ATOM 36 C LIG 1 5.912 0.837 4.824 0.00 0.00 +0.021 A ATOM 37 C LIG 1 6.622 -0.358 4.956 0.00 0.00 +0.001 A ATOM 38 C LIG 1 6.380 -1.406 4.075 0.00 0.00 +0.002 A ATOM 39 C LIG 1 5.450 -1.251 3.047 0.00 0.00 +0.029 A BRANCH 35 40 ATOM 40 C LIG 1 4.174 2.205 3.841 0.00 0.00 +0.101 C ATOM 41 N LIG 1 3.564 3.190 3.906 0.00 0.00 -0.191 NA ENDBRANCH 35 40 ENDBRANCH 31 34 ENDBRANCH 24 25 ENDBRANCH 4 24 BRANCH 11 42 ATOM 42 C LIG 1 -3.303 -3.972 -1.318 0.00 0.00 +0.261 C BRANCH 42 43 ATOM 43 S LIG 1 -2.154 -5.005 -0.451 0.00 0.00 -0.025 S ATOM 44 O LIG 1 -0.969 -4.226 -0.139 0.00 0.00 -0.174 OA ATOM 45 O LIG 1 -2.026 -6.229 -1.224 0.00 0.00 -0.174 OA ATOM 46 C LIG 1 -2.954 -5.433 1.079 0.00 0.00 +0.194 C ENDBRANCH 42 43 ENDBRANCH 11 42 TORSDOF 9