REMARK Name = BDB009777 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.190 -1.141 -2.154 0.00 0.00 +0.058 C ATOM 2 C LIG 1 0.165 -1.476 -1.491 0.00 0.00 +0.223 C ATOM 3 O LIG 1 0.996 -2.144 -2.107 0.00 0.00 -0.275 OA ATOM 4 N LIG 1 0.362 -1.102 -0.160 0.00 0.00 -0.289 N ATOM 5 C LIG 1 -0.283 0.117 0.394 0.00 0.00 +0.114 C ATOM 6 C LIG 1 -1.633 0.507 -0.260 0.00 0.00 +0.045 C ATOM 7 C LIG 1 -1.586 0.291 -1.773 0.00 0.00 +0.027 C ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 -0.485 0.028 1.912 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -0.053 1.079 2.740 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -0.247 1.023 4.122 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -0.875 -0.083 4.688 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -1.110 -0.154 6.390 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -1.314 -1.132 3.885 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.125 -1.075 2.502 0.00 0.00 +0.007 A ENDBRANCH 5 8 BRANCH 6 15 ATOM 15 C LIG 1 -2.052 1.940 0.067 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -3.162 2.168 0.898 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -3.546 3.470 1.226 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -4.904 3.723 2.251 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -2.836 4.561 0.736 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -1.730 4.351 -0.085 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -1.339 3.051 -0.416 0.00 0.00 +0.004 A ENDBRANCH 6 15 BRANCH 1 23 ATOM 22 C LIG 1 -1.963 -0.488 -4.597 0.00 0.00 +0.005 C ATOM 23 C LIG 1 -0.982 -1.245 -3.705 0.00 0.00 +0.013 C ENDBRANCH 1 23 BRANCH 4 24 ATOM 24 C LIG 1 1.663 -1.485 0.474 0.00 0.00 +0.095 C BRANCH 24 25 ATOM 25 C LIG 1 1.680 -2.885 1.059 0.00 0.00 +0.011 C ATOM 26 C LIG 1 0.535 -3.869 0.959 0.00 0.00 +0.006 C ATOM 27 C LIG 1 1.812 -4.133 0.216 0.00 0.00 +0.006 C ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 C LIG 1 2.952 -1.171 -0.338 0.00 0.00 +0.128 C BRANCH 28 29 ATOM 29 N LIG 1 2.852 0.180 -0.953 0.00 0.00 -0.192 NA ATOM 30 H LIG 1 2.485 0.112 -1.907 0.00 0.00 +0.148 HD BRANCH 29 31 ATOM 31 S LIG 1 4.250 1.118 -0.973 0.00 0.00 +0.032 S ATOM 32 O LIG 1 5.329 0.271 -1.423 0.00 0.00 -0.158 OA ATOM 33 O LIG 1 3.891 2.331 -1.673 0.00 0.00 -0.158 OA BRANCH 31 34 ATOM 34 C LIG 1 4.609 1.531 0.758 0.00 0.00 +0.148 C ATOM 35 C LIG 1 4.852 2.987 1.046 0.00 0.00 +0.029 C ATOM 36 C LIG 1 3.539 2.356 1.424 0.00 0.00 +0.029 C ENDBRANCH 31 34 ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 4 24 BRANCH 1 37 ATOM 37 C LIG 1 -2.165 -2.232 -1.645 0.00 0.00 +0.136 C BRANCH 37 38 ATOM 38 C LIG 1 -3.506 -2.290 -2.328 0.00 0.00 +0.306 C ATOM 39 O LIG 1 -3.748 -3.007 -3.286 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 -4.436 -1.474 -1.789 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 -4.155 -0.973 -1.004 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 12