REMARK Name = BDB005237 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.135 -0.507 -0.978 0.00 0.00 +0.147 A ATOM 2 N LIG 1 -1.428 -0.108 0.161 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.134 -0.446 -0.088 0.00 0.00 +0.077 A ATOM 4 C LIG 1 1.185 -0.406 0.567 0.00 0.00 +0.161 C ATOM 5 N LIG 1 2.034 -0.961 -0.532 0.00 0.00 -0.253 N ATOM 6 C LIG 1 1.254 -1.423 -1.634 0.00 0.00 +0.272 C ATOM 7 O LIG 1 1.593 -2.062 -2.616 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.096 -1.019 -1.316 0.00 0.00 +0.150 A ATOM 9 N LIG 1 -1.319 -1.041 -1.888 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.426 -1.235 -0.364 0.00 0.00 +0.042 A ATOM 11 C LIG 1 4.366 -1.170 -1.419 0.00 0.00 -0.029 A ATOM 12 C LIG 1 4.057 -0.716 -2.821 0.00 0.00 +0.045 C ATOM 13 C LIG 1 5.714 -1.510 -1.170 0.00 0.00 +0.006 A ATOM 14 C LIG 1 6.152 -1.859 0.103 0.00 0.00 +0.020 A ATOM 15 C LIG 1 5.241 -1.877 1.146 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 5.763 -2.295 2.732 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 3.898 -1.569 0.920 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 1.616 0.961 1.086 0.00 0.00 -0.018 A ATOM 19 C LIG 1 1.697 2.142 0.308 0.00 0.00 -0.044 A ATOM 20 C LIG 1 1.348 2.200 -1.155 0.00 0.00 +0.044 C ATOM 21 C LIG 1 2.093 3.347 0.924 0.00 0.00 +0.023 A ATOM 22 C LIG 1 2.417 3.392 2.277 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 2.896 4.879 2.996 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 2.347 2.243 3.049 0.00 0.00 +0.020 A ATOM 25 C LIG 1 1.949 1.042 2.459 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 26 C LIG 1 -4.520 -1.237 -0.720 0.00 0.00 +0.225 A ATOM 27 C LIG 1 -3.567 -0.338 -1.203 0.00 0.00 +0.079 A ATOM 28 C LIG 1 -4.022 0.719 -1.998 0.00 0.00 +0.018 A ATOM 29 C LIG 1 -5.385 0.869 -2.238 0.00 0.00 +0.021 A ATOM 30 C LIG 1 -6.252 -0.054 -1.681 0.00 0.00 +0.114 A ATOM 31 N LIG 1 -5.854 -1.098 -0.923 0.00 0.00 -0.221 NA BRANCH 26 33 ATOM 32 C LIG 1 -5.085 -3.265 0.310 0.00 0.00 +0.279 C ATOM 33 O LIG 1 -4.072 -2.301 0.043 0.00 0.00 -0.479 OA ENDBRANCH 26 33 ENDBRANCH 1 27 BRANCH 2 34 ATOM 34 C LIG 1 -1.897 0.588 1.354 0.00 0.00 +0.083 C ATOM 35 C LIG 1 -2.894 -0.209 2.191 0.00 0.00 +0.030 C ATOM 36 C LIG 1 -2.400 2.000 1.058 0.00 0.00 +0.030 C ENDBRANCH 2 34 TORSDOF 5