REMARK Name = BDB011931 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.734 -0.385 -0.065 0.00 0.00 +0.177 C ATOM 2 C LIG 1 0.637 -1.126 -0.837 0.00 0.00 +0.242 C ATOM 3 O LIG 1 0.882 -2.301 -1.170 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -0.629 -0.589 -1.070 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -0.948 0.794 -1.383 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -0.368 1.934 -0.778 0.00 0.00 +0.059 A ATOM 7 C LIG 1 -0.861 3.227 -1.071 0.00 0.00 +0.044 A ATOM 8 C LIG 1 -1.902 3.426 -1.975 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -2.452 2.327 -2.612 0.00 0.00 +0.021 A ATOM 10 N LIG 1 0.746 1.847 0.101 0.00 0.00 -0.266 N ATOM 11 C LIG 1 0.764 2.547 1.310 0.00 0.00 +0.241 C ATOM 12 O LIG 1 -0.139 3.318 1.642 0.00 0.00 -0.273 OA ATOM 13 C LIG 1 -1.975 1.043 -2.321 0.00 0.00 +0.026 A ATOM 14 C LIG 1 1.852 1.067 -0.446 0.00 0.00 +0.145 C ENDROOT BRANCH 1 16 ATOM 15 C LIG 1 4.130 -0.901 0.401 0.00 0.00 +0.230 C ATOM 16 N LIG 1 2.986 -1.111 -0.329 0.00 0.00 -0.301 N ATOM 17 H LIG 1 2.898 -1.966 -0.875 0.00 0.00 +0.150 HD ATOM 18 O LIG 1 4.196 -0.045 1.282 0.00 0.00 -0.274 OA BRANCH 15 19 ATOM 19 C LIG 1 5.328 -1.796 0.013 0.00 0.00 +0.137 C ATOM 20 C LIG 1 5.611 -2.741 1.178 0.00 0.00 +0.034 C BRANCH 19 22 ATOM 21 C LIG 1 7.650 -1.589 -0.746 0.00 0.00 +0.101 C ATOM 22 N LIG 1 6.451 -0.892 -0.309 0.00 0.00 -0.309 NA ATOM 23 H LIG 1 6.653 -0.342 0.532 0.00 0.00 +0.122 HD ENDBRANCH 19 22 ENDBRANCH 15 19 ENDBRANCH 1 16 BRANCH 8 24 ATOM 24 C LIG 1 -2.372 4.749 -2.269 0.00 0.00 +0.099 C ATOM 25 N LIG 1 -2.744 5.820 -2.524 0.00 0.00 -0.191 NA ENDBRANCH 8 24 BRANCH 4 26 ATOM 26 C LIG 1 -1.671 -1.627 -1.297 0.00 0.00 +0.149 C BRANCH 26 27 ATOM 27 C LIG 1 -3.026 -1.369 -0.627 0.00 0.00 -0.019 A ATOM 28 C LIG 1 -4.248 -1.462 -1.381 0.00 0.00 -0.013 A ATOM 29 C LIG 1 -5.472 -1.128 -0.743 0.00 0.00 -0.018 A ATOM 30 C LIG 1 -6.688 -1.175 -1.446 0.00 0.00 +0.008 A ATOM 31 C LIG 1 -6.732 -1.566 -2.781 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -5.557 -1.922 -3.426 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -5.483 -0.754 0.603 0.00 0.00 +0.009 A ATOM 34 C LIG 1 -4.310 -0.737 1.347 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -4.340 -1.875 -2.737 0.00 0.00 +0.009 A ATOM 36 C LIG 1 -3.083 -1.070 0.762 0.00 0.00 -0.045 A ATOM 37 C LIG 1 -1.871 -1.061 1.657 0.00 0.00 +0.044 C ENDBRANCH 26 27 ENDBRANCH 4 26 BRANCH 11 38 ATOM 38 C LIG 1 1.909 2.354 2.264 0.00 0.00 +0.261 C BRANCH 38 39 ATOM 39 S LIG 1 1.325 1.610 3.766 0.00 0.00 -0.025 S ATOM 40 O LIG 1 0.663 0.364 3.428 0.00 0.00 -0.174 OA ATOM 41 O LIG 1 2.441 1.609 4.698 0.00 0.00 -0.174 OA ATOM 42 C LIG 1 0.110 2.729 4.429 0.00 0.00 +0.194 C ENDBRANCH 38 39 ENDBRANCH 11 38 TORSDOF 8