REMARK Name = BDB005256 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.873 -0.889 0.406 0.00 0.00 +0.149 A ATOM 2 N LIG 1 1.066 0.262 0.429 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.211 -0.194 0.533 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.595 0.311 0.660 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.320 -0.989 0.820 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.449 -2.108 0.864 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.695 -3.280 1.093 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.137 -1.546 0.646 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.140 -1.985 0.588 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.723 -1.054 1.049 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.548 -2.054 0.489 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.073 -3.091 -0.495 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -5.921 -2.079 0.810 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.490 -1.105 1.626 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.688 -0.094 2.133 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.376 1.128 3.131 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.322 -0.064 1.849 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.095 1.093 -0.540 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.708 2.345 -0.353 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.189 3.073 -1.444 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.067 2.556 -2.732 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -3.657 3.456 -4.073 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -2.471 1.315 -2.938 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -1.991 0.585 -1.848 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 28 ATOM 25 C LIG 1 6.037 -1.085 0.202 0.00 0.00 +0.321 A ATOM 26 N LIG 1 5.424 -0.413 -0.780 0.00 0.00 -0.159 NA ATOM 27 C LIG 1 4.078 -0.367 -0.720 0.00 0.00 +0.231 A ATOM 28 C LIG 1 3.329 -0.927 0.300 0.00 0.00 +0.097 A ATOM 29 C LIG 1 4.074 -1.613 1.237 0.00 0.00 +0.133 A ATOM 30 N LIG 1 5.422 -1.696 1.225 0.00 0.00 -0.202 NA BRANCH 25 32 ATOM 31 C LIG 1 8.022 -1.906 1.113 0.00 0.00 +0.280 C ATOM 32 O LIG 1 7.411 -1.105 0.111 0.00 0.00 -0.466 OA ENDBRANCH 25 32 BRANCH 27 33 ATOM 33 O LIG 1 3.398 0.287 -1.732 0.00 0.00 -0.479 OA ATOM 34 C LIG 1 4.235 0.694 -2.811 0.00 0.00 +0.279 C ENDBRANCH 27 33 ENDBRANCH 1 28 BRANCH 2 35 ATOM 35 C LIG 1 1.532 1.646 0.486 0.00 0.00 +0.083 C ATOM 36 C LIG 1 1.077 2.360 1.761 0.00 0.00 +0.030 C ATOM 37 C LIG 1 1.167 2.452 -0.759 0.00 0.00 +0.030 C ENDBRANCH 2 35 TORSDOF 6