REMARK Name = BDB017790 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.144 0.447 -0.884 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.943 -0.677 -0.890 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -0.540 -1.588 -1.063 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.600 1.567 -0.662 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 1.329 0.201 -1.299 0.00 0.00 +0.165 C BRANCH 5 7 ATOM 6 C LIG 1 2.088 2.345 -2.442 0.00 0.00 +0.213 C ATOM 7 N LIG 1 2.058 1.472 -1.392 0.00 0.00 -0.304 N ATOM 8 H LIG 1 2.228 1.937 -0.501 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 2.532 3.479 -2.274 0.00 0.00 -0.276 OA BRANCH 6 11 ATOM 10 C LIG 1 1.698 2.897 -4.873 0.00 0.00 +0.013 C ATOM 11 C LIG 1 1.596 1.843 -3.785 0.00 0.00 +0.092 C ENDBRANCH 6 11 ENDBRANCH 5 7 BRANCH 5 12 ATOM 12 C LIG 1 2.054 -0.801 -0.389 0.00 0.00 +0.094 C BRANCH 12 13 ATOM 13 C LIG 1 2.244 -0.333 1.024 0.00 0.00 +0.082 A ATOM 14 S LIG 1 2.887 -1.418 2.191 0.00 0.00 -0.072 S ATOM 15 C LIG 1 2.811 -0.179 3.385 0.00 0.00 +0.041 A ATOM 16 C LIG 1 2.303 0.983 2.801 0.00 0.00 +0.079 A ATOM 17 C LIG 1 2.149 2.134 3.600 0.00 0.00 +0.030 A ATOM 18 C LIG 1 2.501 2.093 4.954 0.00 0.00 +0.022 A ATOM 19 C LIG 1 3.003 0.920 5.510 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 3.421 0.886 7.181 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 3.171 -0.235 4.742 0.00 0.00 +0.037 A ATOM 22 N LIG 1 1.989 0.880 1.458 0.00 0.00 -0.244 NA ENDBRANCH 12 13 ENDBRANCH 5 12 ENDBRANCH 1 5 BRANCH 2 23 ATOM 23 C LIG 1 -2.382 -0.660 -0.580 0.00 0.00 +0.094 C BRANCH 23 24 ATOM 24 C LIG 1 -2.678 -0.335 0.898 0.00 0.00 +0.059 C BRANCH 24 25 ATOM 25 C LIG 1 -2.075 -1.316 1.879 0.00 0.00 -0.046 A ATOM 26 C LIG 1 -1.157 -0.872 2.841 0.00 0.00 +0.004 A ATOM 27 C LIG 1 -0.625 -1.761 3.777 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -0.995 -3.104 3.755 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -1.908 -3.557 2.804 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -2.451 -2.667 1.875 0.00 0.00 +0.004 A ENDBRANCH 24 25 ENDBRANCH 23 24 BRANCH 23 31 ATOM 31 C LIG 1 -3.190 0.287 -1.501 0.00 0.00 +0.126 C BRANCH 31 32 ATOM 32 N LIG 1 -2.834 0.154 -2.905 0.00 0.00 -0.313 N ATOM 33 H LIG 1 -2.055 0.720 -3.224 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 -3.154 -0.978 -3.624 0.00 0.00 +0.228 C ATOM 35 O LIG 1 -3.883 -1.864 -3.187 0.00 0.00 -0.275 OA BRANCH 34 36 ATOM 36 C LIG 1 -2.547 -1.033 -5.010 0.00 0.00 +0.204 C ATOM 37 CL LIG 1 -0.775 -1.113 -4.862 0.00 0.00 -0.116 Cl ENDBRANCH 34 36 ENDBRANCH 31 32 ENDBRANCH 23 31 ENDBRANCH 2 23 TORSDOF 11