REMARK Name = BDB050901 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.480 -0.435 0.228 0.00 0.00 +0.104 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.414 0.705 0.083 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -2.827 0.870 -0.828 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -2.559 1.688 1.035 0.00 0.00 +0.214 C ATOM 5 O LIG 1 -1.918 1.690 2.079 0.00 0.00 -0.276 OA BRANCH 4 6 ATOM 6 C LIG 1 -3.542 2.768 0.641 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -3.744 3.779 1.767 0.00 0.00 +0.064 C BRANCH 7 8 ATOM 8 C LIG 1 -4.651 4.883 1.349 0.00 0.00 +0.036 A ATOM 9 N LIG 1 -4.213 6.156 1.082 0.00 0.00 -0.348 N ATOM 10 H LIG 1 -3.261 6.492 1.143 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 -5.301 6.901 0.724 0.00 0.00 +0.196 A ATOM 12 N LIG 1 -6.402 6.187 0.748 0.00 0.00 -0.244 NA ATOM 13 C LIG 1 -6.014 4.935 1.147 0.00 0.00 +0.133 A ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 14 ATOM 14 C LIG 1 -1.979 -1.560 -0.706 0.00 0.00 +0.028 C BRANCH 14 15 ATOM 15 C LIG 1 -1.844 -2.983 -0.121 0.00 0.00 -0.009 C ATOM 16 C LIG 1 -2.859 -3.235 1.009 0.00 0.00 +0.003 C ATOM 17 C LIG 1 -2.776 -4.665 1.539 0.00 0.00 +0.000 C ATOM 18 C LIG 1 -2.942 -5.691 0.423 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -1.945 -5.453 -0.706 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -2.029 -4.025 -1.238 0.00 0.00 +0.003 C ENDBRANCH 14 15 ENDBRANCH 1 14 BRANCH 1 21 ATOM 21 C LIG 1 -0.015 0.051 -0.049 0.00 0.00 +0.165 C BRANCH 21 22 ATOM 22 O LIG 1 0.459 0.806 1.078 0.00 0.00 -0.387 OA ATOM 23 H LIG 1 -0.304 1.226 1.530 0.00 0.00 +0.210 HD ENDBRANCH 21 22 BRANCH 21 24 ATOM 24 C LIG 1 1.031 -1.060 -0.264 0.00 0.00 +0.167 C BRANCH 24 25 ATOM 25 O LIG 1 1.301 -1.715 0.982 0.00 0.00 -0.388 OA ATOM 26 H LIG 1 1.445 -0.990 1.632 0.00 0.00 +0.210 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 2.345 -0.640 -0.922 0.00 0.00 +0.218 C BRANCH 27 28 ATOM 28 S LIG 1 3.123 0.814 -0.249 0.00 0.00 +0.032 S ATOM 29 O LIG 1 2.453 1.989 -0.766 0.00 0.00 -0.158 OA ATOM 30 O LIG 1 3.433 0.635 1.151 0.00 0.00 -0.158 OA BRANCH 28 31 ATOM 31 N LIG 1 4.597 0.789 -1.087 0.00 0.00 -0.194 NA ATOM 32 H LIG 1 4.827 1.737 -1.391 0.00 0.00 +0.148 HD BRANCH 31 33 ATOM 33 C LIG 1 5.701 0.027 -0.480 0.00 0.00 +0.105 C BRANCH 33 34 ATOM 34 C LIG 1 6.790 -0.234 -1.522 0.00 0.00 +0.017 C BRANCH 34 36 ATOM 35 C LIG 1 8.191 1.843 -1.019 0.00 0.00 +0.004 C ATOM 36 C LIG 1 7.481 1.014 -2.079 0.00 0.00 -0.002 C ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 16