REMARK Name = BDB000733 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.741 0.372 -0.280 0.00 0.00 +0.129 A ATOM 2 N LIG 1 1.750 0.036 -1.101 0.00 0.00 -0.207 NA ATOM 3 C LIG 1 2.995 0.368 -0.733 0.00 0.00 +0.192 A ATOM 4 N LIG 1 3.318 1.028 0.386 0.00 0.00 -0.210 NA ATOM 5 C LIG 1 2.268 1.357 1.159 0.00 0.00 +0.135 A ATOM 6 CL LIG 1 2.702 2.209 2.583 0.00 0.00 -0.062 Cl ATOM 7 C LIG 1 0.959 1.066 0.886 0.00 0.00 +0.084 A ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 -0.546 0.035 -0.711 0.00 0.00 -0.299 N ATOM 9 H LIG 1 -0.473 -0.456 -1.600 0.00 0.00 +0.154 HD BRANCH 8 14 ATOM 10 C LIG 1 -5.486 -0.660 -0.371 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -4.088 -0.764 0.179 0.00 0.00 -0.046 A ATOM 12 C LIG 1 -2.967 -0.259 -0.523 0.00 0.00 -0.026 A ATOM 13 C LIG 1 -3.147 0.390 -1.875 0.00 0.00 +0.046 C ATOM 14 C LIG 1 -1.669 -0.404 0.028 0.00 0.00 +0.036 A ATOM 15 C LIG 1 -1.524 -1.027 1.277 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -2.633 -1.492 1.980 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -3.905 -1.360 1.435 0.00 0.00 +0.004 A ENDBRANCH 8 14 ENDBRANCH 1 8 BRANCH 3 18 ATOM 18 S LIG 1 4.301 -0.083 -1.839 0.00 0.00 -0.075 S BRANCH 18 19 ATOM 19 C LIG 1 5.659 -0.340 -0.661 0.00 0.00 +0.197 C BRANCH 19 20 ATOM 20 C LIG 1 6.478 0.915 -0.469 0.00 0.00 +0.315 C ATOM 21 O LIG 1 7.638 1.025 -0.844 0.00 0.00 -0.250 OA BRANCH 20 22 ATOM 22 O LIG 1 5.848 1.914 0.190 0.00 0.00 -0.480 OA ATOM 23 H LIG 1 4.915 1.700 0.423 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 3 18 TORSDOF 6