REMARK Name = BDB011217 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.316 0.789 0.651 0.00 0.00 +0.054 A ATOM 2 N LIG 1 0.354 0.675 -0.354 0.00 0.00 -0.339 N ATOM 3 C LIG 1 -0.864 0.676 0.262 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -2.285 0.591 -0.154 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.934 0.663 1.189 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.004 0.866 2.239 0.00 0.00 +0.253 C ATOM 7 O LIG 1 -2.189 1.083 3.424 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.713 0.829 1.606 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.650 0.903 1.876 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.349 0.673 1.348 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -5.009 0.039 2.425 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.320 -0.814 3.458 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.411 0.146 2.538 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -7.164 0.817 1.578 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -6.519 1.391 0.493 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -7.437 2.210 -0.712 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -5.131 1.319 0.374 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.631 -0.682 -0.907 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.395 -1.953 -0.353 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -2.717 -3.113 -1.061 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.281 -3.013 -2.330 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -3.676 -4.440 -3.205 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -3.527 -1.765 -2.896 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -3.204 -0.604 -2.188 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 25 C LIG 1 4.836 -0.481 0.294 0.00 0.00 +0.038 A ATOM 26 C LIG 1 3.446 -0.434 0.447 0.00 0.00 +0.026 A ATOM 27 C LIG 1 2.769 0.794 0.456 0.00 0.00 +0.041 A ATOM 28 C LIG 1 3.499 1.996 0.360 0.00 0.00 +0.129 A ATOM 29 C LIG 1 4.891 1.944 0.222 0.00 0.00 +0.047 A ATOM 30 C LIG 1 5.557 0.713 0.192 0.00 0.00 +0.016 A BRANCH 25 34 ATOM 31 C LIG 1 7.358 -3.160 -0.585 0.00 0.00 +0.128 C ATOM 32 N LIG 1 6.699 -1.889 -0.410 0.00 0.00 -0.314 N ATOM 33 H LIG 1 6.945 -1.144 -1.047 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 5.502 -1.813 0.273 0.00 0.00 +0.244 C ATOM 35 O LIG 1 4.970 -2.776 0.811 0.00 0.00 -0.270 OA ENDBRANCH 25 34 BRANCH 28 36 ATOM 36 O LIG 1 2.771 3.158 0.383 0.00 0.00 -0.494 OA ATOM 37 C LIG 1 3.482 4.372 0.580 0.00 0.00 +0.277 C ENDBRANCH 28 36 ENDBRANCH 1 27 BRANCH 2 38 ATOM 38 C LIG 1 0.542 0.571 -1.801 0.00 0.00 +0.081 C ATOM 39 C LIG 1 1.354 1.712 -2.412 0.00 0.00 +0.030 C ATOM 40 C LIG 1 1.069 -0.797 -2.229 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 6