REMARK Name = BDB056122 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.774 1.031 -0.113 0.00 0.00 +0.221 A ATOM 2 N LIG 1 1.958 0.444 0.136 0.00 0.00 -0.198 NA ATOM 3 C LIG 1 3.096 1.131 -0.098 0.00 0.00 +0.147 A ATOM 4 C LIG 1 3.056 2.424 -0.605 0.00 0.00 +0.099 A ATOM 5 CL LIG 1 4.463 3.352 -0.944 0.00 0.00 -0.078 Cl ATOM 6 C LIG 1 1.806 2.945 -0.836 0.00 0.00 +0.137 A ATOM 7 N LIG 1 0.663 2.273 -0.601 0.00 0.00 -0.221 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 -0.335 0.246 0.159 0.00 0.00 -0.281 N ATOM 9 H LIG 1 -0.056 -0.634 0.574 0.00 0.00 +0.155 HD BRANCH 8 15 ATOM 10 C LIG 1 -4.262 3.125 -0.749 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -3.745 1.775 -0.330 0.00 0.00 -0.045 A ATOM 12 C LIG 1 -4.571 0.700 0.065 0.00 0.00 -0.038 A ATOM 13 C LIG 1 -3.948 -0.505 0.444 0.00 0.00 +0.051 A ATOM 14 C LIG 1 -2.557 -0.637 0.439 0.00 0.00 +0.142 A ATOM 15 C LIG 1 -1.721 0.439 0.114 0.00 0.00 +0.076 A ATOM 16 C LIG 1 -2.337 1.627 -0.282 0.00 0.00 +0.030 A BRANCH 12 17 ATOM 17 C LIG 1 -6.094 0.729 0.105 0.00 0.00 +0.022 C ATOM 18 C LIG 1 -6.692 1.814 1.010 0.00 0.00 +0.023 C ATOM 19 C LIG 1 -8.218 1.675 1.084 0.00 0.00 +0.081 C ATOM 20 N LIG 1 -8.853 1.260 -0.169 0.00 0.00 -0.316 NA ATOM 21 H LIG 1 -9.765 1.707 -0.256 0.00 0.00 +0.122 HD ATOM 22 C LIG 1 -8.035 1.539 -1.342 0.00 0.00 +0.081 C ATOM 23 C LIG 1 -6.734 0.735 -1.298 0.00 0.00 +0.023 C ENDBRANCH 12 17 BRANCH 14 24 ATOM 24 O LIG 1 -1.967 -1.816 0.835 0.00 0.00 -0.488 OA BRANCH 24 25 ATOM 25 C LIG 1 -2.245 -2.903 -0.065 0.00 0.00 +0.167 C ATOM 26 C LIG 1 -0.930 -3.317 -0.719 0.00 0.00 +0.051 C ATOM 27 C LIG 1 -2.822 -4.051 0.754 0.00 0.00 +0.051 C ENDBRANCH 24 25 ENDBRANCH 14 24 ENDBRANCH 8 15 ENDBRANCH 1 8 BRANCH 3 28 ATOM 28 N LIG 1 4.365 0.531 0.139 0.00 0.00 -0.297 N ATOM 29 H LIG 1 4.942 1.227 0.632 0.00 0.00 +0.154 HD BRANCH 28 30 ATOM 30 C LIG 1 4.710 -0.786 0.529 0.00 0.00 +0.058 A ATOM 31 C LIG 1 6.008 -1.099 0.988 0.00 0.00 +0.110 A ATOM 32 C LIG 1 6.365 -2.403 1.371 0.00 0.00 +0.029 A ATOM 33 C LIG 1 5.451 -3.440 1.232 0.00 0.00 +0.002 A ATOM 34 C LIG 1 4.193 -3.175 0.704 0.00 0.00 +0.002 A ATOM 35 C LIG 1 3.837 -1.869 0.346 0.00 0.00 +0.025 A BRANCH 31 36 ATOM 36 S LIG 1 7.256 0.169 1.117 0.00 0.00 +0.001 S ATOM 37 O LIG 1 8.324 -0.335 1.960 0.00 0.00 -0.169 OA ATOM 38 O LIG 1 6.555 1.392 1.477 0.00 0.00 -0.169 OA BRANCH 36 39 ATOM 39 C LIG 1 7.878 0.354 -0.562 0.00 0.00 +0.130 C ATOM 40 C LIG 1 8.524 -0.926 -1.081 0.00 0.00 +0.032 C ATOM 41 C LIG 1 8.870 1.514 -0.620 0.00 0.00 +0.032 C ENDBRANCH 36 39 ENDBRANCH 31 36 ENDBRANCH 28 30 ENDBRANCH 3 28 TORSDOF 9