REMARK Name = BDB005257 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.930 -0.898 -0.020 0.00 0.00 +0.147 A ATOM 2 N LIG 1 1.061 0.055 -0.577 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.193 -0.385 -0.283 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.609 -0.033 -0.522 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.269 -1.206 0.131 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.342 -2.166 0.615 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.541 -3.271 1.090 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.051 -1.578 0.353 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.249 -1.912 0.508 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.681 -1.386 0.122 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.396 -1.915 1.220 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -3.778 -2.243 2.554 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -5.788 -2.111 1.109 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.480 -1.744 -0.042 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.784 -1.177 -1.098 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.626 -0.703 -2.522 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.402 -0.997 -1.021 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.046 1.280 0.099 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.736 2.227 -0.678 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.161 3.435 -0.120 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.905 3.707 1.221 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -3.426 5.197 1.905 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -2.232 2.780 2.012 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -1.807 1.571 1.455 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 29 ATOM 25 C LIG 1 5.443 -1.909 -0.716 0.00 0.00 +0.235 A ATOM 26 N LIG 1 6.161 -0.887 -0.201 0.00 0.00 -0.108 NA ATOM 27 N LIG 1 5.514 0.148 0.410 0.00 0.00 -0.107 NA ATOM 28 C LIG 1 4.162 0.145 0.486 0.00 0.00 +0.245 A ATOM 29 C LIG 1 3.393 -0.868 -0.074 0.00 0.00 +0.085 A ATOM 30 C LIG 1 4.065 -1.935 -0.673 0.00 0.00 +0.085 A BRANCH 25 32 ATOM 31 C LIG 1 7.491 -2.894 -1.269 0.00 0.00 +0.279 C ATOM 32 O LIG 1 6.070 -2.972 -1.331 0.00 0.00 -0.479 OA ENDBRANCH 25 32 BRANCH 28 33 ATOM 33 O LIG 1 3.520 1.190 1.121 0.00 0.00 -0.478 OA ATOM 34 C LIG 1 4.410 2.073 1.797 0.00 0.00 +0.279 C ENDBRANCH 28 33 ENDBRANCH 1 29 BRANCH 2 35 ATOM 35 C LIG 1 1.446 1.188 -1.415 0.00 0.00 +0.083 C ATOM 36 C LIG 1 0.837 1.107 -2.817 0.00 0.00 +0.030 C ATOM 37 C LIG 1 1.157 2.539 -0.764 0.00 0.00 +0.030 C ENDBRANCH 2 35 TORSDOF 6