REMARK Name = BDB014327 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.920 -0.755 1.208 0.00 0.00 +0.052 A ATOM 2 N LIG 1 0.911 -0.267 0.382 0.00 0.00 -0.331 N ATOM 3 C LIG 1 -0.332 -0.593 0.913 0.00 0.00 +0.109 A ATOM 4 C LIG 1 -0.085 -1.165 2.158 0.00 0.00 +0.095 A ATOM 5 N LIG 1 -1.050 -1.539 3.018 0.00 0.00 -0.220 NA ATOM 6 C LIG 1 -2.285 -1.284 2.566 0.00 0.00 +0.241 A ATOM 7 N LIG 1 -2.618 -0.752 1.372 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.658 -0.419 0.493 0.00 0.00 +0.147 A ATOM 9 C LIG 1 1.307 -1.280 2.329 0.00 0.00 +0.056 A ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 5.978 -2.151 -1.362 0.00 0.00 +0.044 C ATOM 11 C LIG 1 5.335 -1.320 -0.291 0.00 0.00 -0.050 A ATOM 12 C LIG 1 3.962 -1.434 -0.032 0.00 0.00 +0.013 A ATOM 13 C LIG 1 3.351 -0.637 0.945 0.00 0.00 -0.001 A ATOM 14 C LIG 1 4.125 0.269 1.676 0.00 0.00 +0.010 A ATOM 15 C LIG 1 5.488 0.400 1.413 0.00 0.00 +0.001 A ATOM 16 C LIG 1 6.089 -0.384 0.428 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 -3.443 -1.638 3.463 0.00 0.00 +0.375 C ATOM 18 O LIG 1 -4.630 -1.498 3.215 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 -3.064 -2.161 4.653 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 -3.909 -2.334 5.114 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 -1.990 0.060 -0.767 0.00 0.00 -0.324 N ATOM 22 H LIG 1 -1.477 -0.463 -1.470 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 -3.391 0.255 -1.177 0.00 0.00 +0.072 C ATOM 24 C LIG 1 -4.069 1.354 -0.358 0.00 0.00 +0.028 C BRANCH 23 25 ATOM 25 C LIG 1 -4.232 -1.031 -1.194 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -5.500 -1.004 -2.096 0.00 0.00 +0.005 C ATOM 27 C LIG 1 -4.668 -1.676 -3.203 0.00 0.00 +0.001 C ATOM 28 C LIG 1 -3.731 -2.195 -2.098 0.00 0.00 +0.005 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 29 ATOM 29 C LIG 1 1.155 0.539 -0.814 0.00 0.00 +0.157 C BRANCH 29 30 ATOM 30 C LIG 1 1.389 1.995 -0.487 0.00 0.00 -0.025 A ATOM 31 C LIG 1 2.668 2.557 -0.626 0.00 0.00 +0.045 A ATOM 32 C LIG 1 2.886 3.898 -0.317 0.00 0.00 +0.142 A ATOM 33 F LIG 1 4.123 4.397 -0.457 0.00 0.00 -0.204 F ATOM 34 C LIG 1 1.840 4.703 0.127 0.00 0.00 +0.076 A ATOM 35 CL LIG 1 2.106 6.360 0.509 0.00 0.00 -0.081 Cl ATOM 36 C LIG 1 0.563 4.163 0.263 0.00 0.00 +0.023 A ATOM 37 C LIG 1 0.339 2.817 -0.045 0.00 0.00 +0.007 A ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 8