REMARK Name = BDB031416 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.575 -0.813 0.178 0.00 0.00 -0.016 A ATOM 2 C LIG 1 2.615 -1.837 0.253 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.294 -1.492 0.482 0.00 0.00 +0.045 A ATOM 4 C LIG 1 0.145 -2.377 0.672 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.929 -1.577 1.002 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -0.644 -0.148 0.833 0.00 0.00 +0.192 C ATOM 7 O LIG 1 0.173 -3.588 0.565 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.863 -0.177 0.629 0.00 0.00 +0.019 A ATOM 9 C LIG 1 1.799 0.847 0.594 0.00 0.00 +0.009 A ATOM 10 C LIG 1 3.144 0.525 0.361 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.123 0.644 2.057 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -2.397 1.245 2.075 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -2.854 1.950 3.192 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.050 2.050 4.322 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -2.609 2.917 5.698 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -0.801 1.439 4.349 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -0.346 0.732 3.230 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 19 ATOM 18 C LIG 1 5.919 -0.694 1.106 0.00 0.00 +0.046 C ATOM 19 C LIG 1 5.049 -1.127 -0.080 0.00 0.00 +0.085 C ATOM 20 C LIG 1 5.531 -0.469 -1.379 0.00 0.00 +0.046 C BRANCH 19 21 ATOM 21 O LIG 1 5.220 -2.541 -0.234 0.00 0.00 -0.385 OA ATOM 22 H LIG 1 6.161 -2.711 -0.409 0.00 0.00 +0.211 HD ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 6 23 ATOM 23 O LIG 1 -1.314 0.220 -0.380 0.00 0.00 -0.343 OA BRANCH 23 24 ATOM 24 C LIG 1 -1.001 1.455 -1.004 0.00 0.00 +0.144 C ATOM 25 C LIG 1 -0.121 1.233 -2.232 0.00 0.00 +0.197 C ATOM 26 S LIG 1 -0.352 2.696 -3.216 0.00 0.00 -0.029 S ATOM 27 O LIG 1 0.673 3.652 -2.851 0.00 0.00 -0.174 OA ATOM 28 O LIG 1 -0.597 2.306 -4.588 0.00 0.00 -0.174 OA ATOM 29 C LIG 1 -1.888 3.208 -2.467 0.00 0.00 +0.168 C ATOM 30 C LIG 1 -2.299 2.048 -1.575 0.00 0.00 +0.056 C ENDBRANCH 23 24 ENDBRANCH 6 23 BRANCH 5 31 ATOM 31 C LIG 1 -2.269 -2.117 1.187 0.00 0.00 +0.166 C BRANCH 31 32 ATOM 32 C LIG 1 -3.149 -2.036 -0.043 0.00 0.00 +0.059 A ATOM 33 N LIG 1 -4.204 -1.177 -0.002 0.00 0.00 -0.257 NA ATOM 34 C LIG 1 -4.978 -1.097 -1.113 0.00 0.00 +0.131 A ATOM 35 C LIG 1 -4.750 -1.826 -2.269 0.00 0.00 +0.059 A ATOM 36 CL LIG 1 -5.772 -1.652 -3.635 0.00 0.00 -0.082 Cl ATOM 37 C LIG 1 -3.670 -2.698 -2.296 0.00 0.00 +0.023 A ATOM 38 C LIG 1 -2.859 -2.809 -1.168 0.00 0.00 +0.026 A ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 7