REMARK Name = BDB030082 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.479 3.150 -0.796 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 0.715 3.044 -1.790 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 2.562 1.948 -0.235 0.00 0.00 +0.262 C ATOM 4 N LIG 1 1.617 2.877 0.150 0.00 0.00 -0.228 N ATOM 5 H LIG 1 1.480 3.173 1.119 0.00 0.00 +0.171 HD ATOM 6 O LIG 1 2.548 1.440 -1.356 0.00 0.00 -0.269 OA BRANCH 3 9 ATOM 7 C LIG 1 5.596 0.233 1.240 0.00 0.00 +0.004 A ATOM 8 C LIG 1 4.588 0.642 0.354 0.00 0.00 +0.026 A ATOM 9 C LIG 1 3.598 1.557 0.756 0.00 0.00 +0.075 A ATOM 10 C LIG 1 3.623 2.059 2.057 0.00 0.00 +0.154 A ATOM 11 F LIG 1 2.685 2.930 2.464 0.00 0.00 -0.203 F ATOM 12 C LIG 1 4.619 1.659 2.946 0.00 0.00 +0.077 A ATOM 13 CL LIG 1 4.652 2.280 4.552 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 5.599 0.753 2.543 0.00 0.00 +0.033 A BRANCH 7 18 ATOM 15 C LIG 1 8.479 -2.939 -1.269 0.00 0.00 +0.150 C ATOM 16 N LIG 1 7.902 -2.103 -0.248 0.00 0.00 -0.339 N ATOM 17 C LIG 1 6.795 -1.310 -0.381 0.00 0.00 +0.115 A ATOM 18 C LIG 1 6.633 -0.711 0.851 0.00 0.00 +0.089 A ATOM 19 N LIG 1 7.621 -1.130 1.714 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 8.366 -1.964 1.025 0.00 0.00 +0.199 A ENDBRANCH 7 18 ENDBRANCH 3 9 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 S LIG 1 -1.021 2.440 -0.407 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -1.980 2.986 -1.342 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -1.179 2.559 1.027 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -0.711 0.724 -0.825 0.00 0.00 +0.190 C BRANCH 24 25 ATOM 25 C LIG 1 -1.909 -0.180 -0.556 0.00 0.00 +0.013 C ATOM 26 C LIG 1 -3.114 0.064 -1.473 0.00 0.00 +0.027 C ATOM 27 C LIG 1 -3.835 -1.291 -1.587 0.00 0.00 +0.075 C ATOM 28 C LIG 1 -2.943 -2.317 -0.879 0.00 0.00 +0.022 C ATOM 29 C LIG 1 -1.577 -1.651 -0.811 0.00 0.00 +0.007 C BRANCH 27 30 ATOM 30 N LIG 1 -5.207 -1.279 -1.118 0.00 0.00 -0.296 N ATOM 31 H LIG 1 -5.865 -1.873 -1.600 0.00 0.00 +0.151 HD ATOM 32 C LIG 1 -5.572 -0.959 0.167 0.00 0.00 +0.302 C ATOM 33 N LIG 1 -6.923 -1.060 0.386 0.00 0.00 -0.286 N ATOM 34 C LIG 1 -7.631 -0.457 1.512 0.00 0.00 +0.111 C ATOM 35 C LIG 1 -8.908 -0.649 0.688 0.00 0.00 +0.038 C ATOM 36 C LIG 1 -8.016 -0.809 -0.547 0.00 0.00 +0.111 C ATOM 37 O LIG 1 -4.780 -0.618 1.038 0.00 0.00 -0.253 OA ENDBRANCH 27 30 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 7