REMARK Name = BDB017332 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.343 -0.663 -0.225 0.00 0.00 +0.221 A ATOM 2 N LIG 1 1.091 -0.453 -0.669 0.00 0.00 -0.198 NA ATOM 3 C LIG 1 0.341 -1.514 -1.031 0.00 0.00 +0.143 A ATOM 4 C LIG 1 0.838 -2.808 -0.936 0.00 0.00 +0.099 A ATOM 5 CL LIG 1 -0.065 -4.203 -1.381 0.00 0.00 -0.078 Cl ATOM 6 C LIG 1 2.126 -2.930 -0.476 0.00 0.00 +0.137 A ATOM 7 N LIG 1 2.894 -1.882 -0.120 0.00 0.00 -0.221 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 3.044 0.492 0.123 0.00 0.00 -0.281 N ATOM 9 H LIG 1 2.424 1.277 -0.036 0.00 0.00 +0.155 HD BRANCH 8 13 ATOM 10 N LIG 1 6.336 0.451 1.340 0.00 0.00 -0.267 N ATOM 11 N LIG 1 6.137 1.788 1.365 0.00 0.00 -0.178 NA ATOM 12 C LIG 1 4.885 1.920 0.915 0.00 0.00 +0.157 A ATOM 13 C LIG 1 4.290 0.679 0.599 0.00 0.00 +0.071 A ATOM 14 C LIG 1 5.257 -0.251 0.886 0.00 0.00 +0.131 A BRANCH 10 15 ATOM 15 C LIG 1 7.612 -0.094 1.771 0.00 0.00 +0.177 C BRANCH 15 17 ATOM 16 C LIG 1 10.101 -0.214 1.495 0.00 0.00 +0.043 C ATOM 17 C LIG 1 8.826 0.485 1.013 0.00 0.00 +0.080 C ATOM 18 C LIG 1 8.702 0.335 -0.506 0.00 0.00 +0.043 C BRANCH 17 19 ATOM 19 O LIG 1 8.991 1.877 1.315 0.00 0.00 -0.387 OA ATOM 20 H LIG 1 8.098 2.286 1.256 0.00 0.00 +0.210 HD ENDBRANCH 17 19 ENDBRANCH 15 17 ENDBRANCH 10 15 ENDBRANCH 8 13 ENDBRANCH 1 8 BRANCH 3 21 ATOM 21 N LIG 1 -0.992 -1.312 -1.450 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -1.166 -1.903 -2.261 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 -1.442 0.073 -1.641 0.00 0.00 +0.072 C ATOM 24 C LIG 1 -2.634 0.086 -2.611 0.00 0.00 +0.023 C ATOM 25 C LIG 1 -3.884 -0.572 -2.021 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -4.333 0.063 -0.681 0.00 0.00 -0.027 C ATOM 27 C LIG 1 -5.448 -0.810 -0.040 0.00 0.00 +0.024 C ATOM 28 C LIG 1 -6.844 -0.430 -0.525 0.00 0.00 +0.109 C ATOM 29 N LIG 1 -7.153 0.974 -0.174 0.00 0.00 -0.181 NA ATOM 30 C LIG 1 -5.999 1.874 0.030 0.00 0.00 +0.109 C ATOM 31 C LIG 1 -4.878 1.498 -0.937 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -3.124 0.086 0.290 0.00 0.00 +0.009 C ATOM 33 C LIG 1 -1.850 0.700 -0.300 0.00 0.00 +0.023 C BRANCH 29 34 ATOM 34 S LIG 1 -8.569 1.296 0.688 0.00 0.00 +0.029 S ATOM 35 O LIG 1 -9.618 0.452 0.157 0.00 0.00 -0.158 OA ATOM 36 O LIG 1 -8.728 2.732 0.772 0.00 0.00 -0.158 OA ATOM 37 C LIG 1 -8.162 0.699 2.317 0.00 0.00 +0.215 C ENDBRANCH 29 34 ENDBRANCH 21 23 ENDBRANCH 3 21 TORSDOF 8