REMARK Name = BDB005232 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.392 0.155 -0.371 0.00 0.00 +0.161 C ATOM 2 N LIG 1 -1.962 1.057 0.677 0.00 0.00 -0.253 N ATOM 3 C LIG 1 -0.981 1.531 1.591 0.00 0.00 +0.272 C ATOM 4 O LIG 1 -1.123 2.275 2.548 0.00 0.00 -0.268 OA ATOM 5 C LIG 1 0.250 0.919 1.151 0.00 0.00 +0.150 A ATOM 6 N LIG 1 1.552 0.889 1.509 0.00 0.00 -0.222 NA ATOM 7 C LIG 1 2.136 0.091 0.616 0.00 0.00 +0.146 A ATOM 8 N LIG 1 1.213 -0.376 -0.324 0.00 0.00 -0.322 N ATOM 9 C LIG 1 0.021 0.156 0.053 0.00 0.00 +0.077 A ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -1.642 -1.899 1.975 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -2.114 -2.172 0.571 0.00 0.00 -0.044 A ATOM 12 C LIG 1 -2.007 -1.234 -0.485 0.00 0.00 -0.018 A ATOM 13 C LIG 1 -2.498 -1.602 -1.760 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -3.066 -2.855 -1.992 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.155 -3.769 -0.953 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.845 -5.319 -1.232 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.685 -3.435 0.315 0.00 0.00 +0.023 A ENDBRANCH 1 12 BRANCH 2 18 ATOM 18 C LIG 1 -3.224 1.683 0.481 0.00 0.00 +0.042 A ATOM 19 C LIG 1 -3.392 3.085 0.428 0.00 0.00 -0.029 A ATOM 20 C LIG 1 -2.260 4.076 0.492 0.00 0.00 +0.045 C ATOM 21 C LIG 1 -4.689 3.618 0.279 0.00 0.00 +0.006 A ATOM 22 C LIG 1 -5.799 2.787 0.138 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -5.623 1.412 0.153 0.00 0.00 +0.043 A ATOM 24 CL LIG 1 -6.985 0.374 -0.025 0.00 0.00 -0.083 Cl ATOM 25 C LIG 1 -4.353 0.863 0.323 0.00 0.00 +0.043 A ENDBRANCH 2 18 BRANCH 7 26 ATOM 26 C LIG 1 3.564 -0.219 0.643 0.00 0.00 +0.059 A ATOM 27 C LIG 1 4.504 0.644 0.059 0.00 0.00 +0.141 A ATOM 28 C LIG 1 5.865 0.330 0.082 0.00 0.00 +0.047 A ATOM 29 C LIG 1 6.301 -0.818 0.744 0.00 0.00 +0.004 A ATOM 30 C LIG 1 5.380 -1.654 1.373 0.00 0.00 +0.001 A ATOM 31 C LIG 1 4.017 -1.354 1.327 0.00 0.00 +0.015 A BRANCH 27 32 ATOM 32 O LIG 1 4.058 1.754 -0.610 0.00 0.00 -0.405 OA BRANCH 32 33 ATOM 33 C LIG 1 4.441 2.956 0.051 0.00 0.00 +0.575 C ATOM 34 F LIG 1 3.668 3.965 -0.411 0.00 0.00 -0.133 F ATOM 35 F LIG 1 4.298 2.883 1.389 0.00 0.00 -0.133 F ATOM 36 F LIG 1 5.727 3.256 -0.242 0.00 0.00 -0.133 F ENDBRANCH 32 33 ENDBRANCH 27 32 ENDBRANCH 7 26 BRANCH 8 37 ATOM 37 C LIG 1 1.414 -1.252 -1.472 0.00 0.00 +0.083 C ATOM 38 C LIG 1 1.638 -2.707 -1.066 0.00 0.00 +0.030 C ATOM 39 C LIG 1 2.479 -0.765 -2.454 0.00 0.00 +0.030 C ENDBRANCH 8 37 TORSDOF 6