REMARK Name = BDB005334 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.045 -0.117 -0.722 0.00 0.00 +0.146 A ATOM 2 N LIG 1 1.037 -0.645 0.099 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.125 -0.124 -0.376 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.585 -0.174 -0.130 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.055 0.640 -1.298 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -0.986 1.215 -2.036 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.028 1.983 -2.984 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.203 0.663 -1.435 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.539 0.708 -1.634 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.417 1.025 -1.462 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.492 0.118 -1.334 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.324 -1.371 -1.206 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -5.814 0.604 -1.396 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.077 1.951 -1.632 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.019 2.828 -1.817 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -5.335 4.493 -2.118 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -3.703 2.374 -1.740 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -1.996 0.430 1.205 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.727 -0.337 2.129 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.120 0.204 3.356 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.788 1.519 3.673 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -3.269 2.180 5.186 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -2.068 2.298 2.773 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -1.674 1.758 1.546 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 4.010 -1.666 -0.852 0.00 0.00 +0.149 A ATOM 26 C LIG 1 3.476 -0.400 -0.608 0.00 0.00 +0.062 A ATOM 27 C LIG 1 4.350 0.647 -0.294 0.00 0.00 +0.039 A ATOM 28 C LIG 1 5.714 0.385 -0.171 0.00 0.00 +0.056 A ATOM 29 N LIG 1 6.230 -0.858 -0.343 0.00 0.00 -0.255 NA ATOM 30 C LIG 1 5.373 -1.848 -0.683 0.00 0.00 +0.157 A BRANCH 25 32 ATOM 31 C LIG 1 3.097 -2.816 -2.609 0.00 0.00 +0.277 C ATOM 32 O LIG 1 3.222 -2.734 -1.186 0.00 0.00 -0.493 OA ENDBRANCH 25 32 BRANCH 28 33 ATOM 33 C LIG 1 6.684 1.489 0.167 0.00 0.00 +0.173 C BRANCH 33 34 ATOM 34 C LIG 1 6.967 2.357 -0.981 0.00 0.00 +0.069 C ATOM 35 N LIG 1 7.197 3.072 -1.867 0.00 0.00 -0.196 NA ENDBRANCH 33 34 ENDBRANCH 28 33 ENDBRANCH 1 26 BRANCH 2 36 ATOM 36 C LIG 1 1.237 -1.538 1.237 0.00 0.00 +0.083 C ATOM 37 C LIG 1 0.307 -2.750 1.220 0.00 0.00 +0.030 C ATOM 38 C LIG 1 1.180 -0.790 2.567 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 7