REMARK Name = BDB013321 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.137 0.476 -0.989 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.697 -0.675 -0.565 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.036 -0.343 0.153 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.026 1.064 0.755 0.00 0.00 +0.024 C ATOM 5 C LIG 1 -1.675 2.054 -0.355 0.00 0.00 +0.089 C ATOM 6 C LIG 1 -0.223 1.796 -0.752 0.00 0.00 +0.220 C ATOM 7 O LIG 1 0.569 2.730 -0.872 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.960 -1.619 -1.739 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -1.517 -1.149 -2.940 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -1.765 -2.027 -3.998 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -1.460 -3.379 -3.861 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -1.765 -4.459 -5.166 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -0.909 -3.862 -2.677 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -0.660 -2.986 -1.619 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -2.406 -1.391 1.197 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -3.525 -2.215 0.994 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -3.862 -3.191 1.933 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -5.237 -4.191 1.665 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -3.095 -3.365 3.081 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -1.980 -2.557 3.293 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -1.638 -1.576 2.359 0.00 0.00 +0.004 A ENDBRANCH 3 15 BRANCH 5 22 ATOM 22 C LIG 1 -1.872 3.532 0.068 0.00 0.00 +0.106 C ATOM 23 C LIG 1 -3.277 3.839 0.588 0.00 0.00 +0.020 C BRANCH 22 24 ATOM 24 C LIG 1 -1.598 4.503 -1.066 0.00 0.00 +0.308 C ATOM 25 O LIG 1 -1.186 5.645 -0.939 0.00 0.00 -0.251 OA BRANCH 24 26 ATOM 26 O LIG 1 -1.949 4.043 -2.283 0.00 0.00 -0.480 OA ATOM 27 H LIG 1 -1.701 4.782 -2.879 0.00 0.00 +0.295 HD ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 5 22 BRANCH 1 28 ATOM 28 C LIG 1 1.554 0.152 -1.318 0.00 0.00 +0.092 C BRANCH 28 30 ATOM 29 C LIG 1 1.994 1.855 -3.265 0.00 0.00 +0.006 C ATOM 30 C LIG 1 1.935 0.412 -2.793 0.00 0.00 +0.020 C ENDBRANCH 28 30 BRANCH 28 31 ATOM 31 C LIG 1 2.590 0.715 -0.305 0.00 0.00 +0.131 C BRANCH 31 32 ATOM 32 N LIG 1 2.179 0.415 1.104 0.00 0.00 -0.182 NA ATOM 33 C LIG 1 2.226 1.591 1.991 0.00 0.00 +0.131 C BRANCH 32 34 ATOM 34 S LIG 1 2.711 -1.050 1.773 0.00 0.00 +0.034 S ATOM 35 O LIG 1 2.041 -1.212 3.046 0.00 0.00 -0.158 OA ATOM 36 O LIG 1 2.608 -2.069 0.751 0.00 0.00 -0.158 OA BRANCH 34 37 ATOM 37 C LIG 1 4.493 -0.860 2.091 0.00 0.00 +0.148 C ATOM 38 C LIG 1 4.855 -0.314 3.446 0.00 0.00 +0.029 C ATOM 39 C LIG 1 5.027 -1.781 3.156 0.00 0.00 +0.029 C ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 1 28 TORSDOF 11