REMARK Name = BDB059551 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.475 -0.899 -0.726 0.00 0.00 +0.081 A ATOM 2 C LIG 1 1.836 0.117 -0.050 0.00 0.00 +0.151 A ATOM 3 C LIG 1 0.588 0.586 -0.474 0.00 0.00 +0.091 A ATOM 4 C LIG 1 0.003 0.012 -1.579 0.00 0.00 +0.048 A ATOM 5 C LIG 1 0.640 -0.994 -2.243 0.00 0.00 +0.044 A ATOM 6 CL LIG 1 -0.146 -1.694 -3.653 0.00 0.00 -0.083 Cl ATOM 7 C LIG 1 1.869 -1.449 -1.821 0.00 0.00 +0.036 A ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 5.254 -0.429 1.790 0.00 0.00 +0.128 C ATOM 9 N LIG 1 4.513 -0.925 0.710 0.00 0.00 -0.314 N ATOM 10 H LIG 1 5.553 -1.772 0.443 0.00 0.00 +0.149 HD ATOM 11 C LIG 1 3.810 -1.394 -0.315 0.00 0.00 +0.247 C ATOM 12 O LIG 1 4.207 -2.351 -1.091 0.00 0.00 -0.270 OA ENDBRANCH 1 11 BRANCH 2 13 ATOM 13 O LIG 1 2.423 0.690 1.061 0.00 0.00 -0.504 OA ATOM 14 H LIG 1 2.019 1.397 1.597 0.00 0.00 +0.292 HD ENDBRANCH 2 13 BRANCH 3 15 ATOM 15 N LIG 1 -0.074 1.673 0.202 0.00 0.00 -0.213 N ATOM 16 H LIG 1 0.447 2.164 0.930 0.00 0.00 +0.174 HD BRANCH 15 17 ATOM 17 S LIG 1 -1.677 2.152 -0.183 0.00 0.00 +0.076 S ATOM 18 O LIG 1 -1.998 3.385 0.637 0.00 0.00 -0.150 OA ATOM 19 O LIG 1 -1.730 2.627 -1.619 0.00 0.00 -0.150 OA BRANCH 17 20 ATOM 20 C LIG 1 -2.841 0.887 0.122 0.00 0.00 +0.151 A ATOM 21 C LIG 1 -4.181 1.103 -0.225 0.00 0.00 +0.143 A ATOM 22 C LIG 1 -5.149 0.126 0.004 0.00 0.00 +0.048 A ATOM 23 C LIG 1 -4.844 -1.082 0.575 0.00 0.00 +0.019 A ATOM 24 C LIG 1 -3.528 -1.293 0.918 0.00 0.00 +0.020 A ATOM 25 BR LIG 1 -3.056 -2.978 1.719 0.00 0.00 -0.050 Br ATOM 26 C LIG 1 -2.543 -0.327 0.697 0.00 0.00 +0.047 A BRANCH 21 27 ATOM 27 O LIG 1 -4.526 2.297 -0.794 0.00 0.00 -0.505 OA ATOM 28 H LIG 1 -3.986 3.084 -1.004 0.00 0.00 +0.292 HD ENDBRANCH 21 27 ENDBRANCH 17 20 ENDBRANCH 15 17 ENDBRANCH 3 15 TORSDOF 6