REMARK Name = BDB049459 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.940 -1.195 0.278 0.00 0.00 -0.255 N ATOM 2 C LIG 1 2.006 -2.110 1.302 0.00 0.00 +0.121 C ATOM 3 S LIG 1 3.305 -3.043 1.769 0.00 0.00 -0.027 S ATOM 4 S LIG 1 0.465 -2.166 2.127 0.00 0.00 -0.060 S ATOM 5 C LIG 1 -0.299 -1.027 1.062 0.00 0.00 +0.089 C ATOM 6 C LIG 1 -1.606 -0.702 1.062 0.00 0.00 +0.065 C ATOM 7 C LIG 1 -2.420 0.159 0.168 0.00 0.00 +0.011 A ATOM 8 C LIG 1 -3.702 0.210 0.735 0.00 0.00 +0.042 A ATOM 9 C LIG 1 -4.759 0.915 0.188 0.00 0.00 +0.025 A ATOM 10 C LIG 1 -4.527 1.592 -1.007 0.00 0.00 +0.022 A ATOM 11 C LIG 1 -3.266 1.524 -1.617 0.00 0.00 +0.042 A ATOM 12 CL LIG 1 -3.016 2.337 -3.116 0.00 0.00 -0.084 Cl ATOM 13 N LIG 1 -3.767 -0.570 1.877 0.00 0.00 -0.281 N ATOM 14 H LIG 1 -4.586 -0.724 2.446 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -2.212 0.800 -1.043 0.00 0.00 +0.030 A ATOM 16 C LIG 1 -2.563 -1.194 2.138 0.00 0.00 +0.250 C ATOM 17 O LIG 1 -2.361 -1.955 3.062 0.00 0.00 -0.270 OA ATOM 18 C LIG 1 0.761 -0.477 0.167 0.00 0.00 +0.259 C ATOM 19 O LIG 1 0.647 0.535 -0.508 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 20 ATOM 20 C LIG 1 3.071 -0.824 -0.583 0.00 0.00 +0.126 C BRANCH 20 21 ATOM 21 C LIG 1 3.878 0.336 -0.001 0.00 0.00 +0.140 C BRANCH 21 23 ATOM 22 O LIG 1 5.302 0.095 -1.943 0.00 0.00 -0.251 OA ATOM 23 C LIG 1 5.018 0.691 -0.917 0.00 0.00 +0.306 C BRANCH 23 24 ATOM 24 O LIG 1 5.723 1.759 -0.481 0.00 0.00 -0.481 OA ATOM 25 H LIG 1 5.393 2.149 0.351 0.00 0.00 +0.295 HD ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 4