REMARK Name = BDB031478 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.730 0.334 -2.317 0.00 0.00 -0.013 A ATOM 2 C LIG 1 2.456 1.231 -1.271 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.385 0.969 -0.429 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.915 1.774 0.690 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.195 1.139 1.203 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -0.476 -0.158 0.555 0.00 0.00 +0.195 C ATOM 7 O LIG 1 1.437 2.807 1.057 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.570 -0.149 -0.541 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.823 -1.022 -1.578 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.041 -2.086 -1.791 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.889 -0.791 -2.457 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.946 -0.187 0.099 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.328 0.166 -1.215 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.675 0.171 -1.596 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.668 -0.157 -0.668 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -6.322 -0.141 -1.140 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -4.327 -0.482 0.644 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.980 -0.493 1.021 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 3.868 -0.129 -4.587 0.00 0.00 +0.046 C ATOM 20 C LIG 1 3.928 0.588 -3.228 0.00 0.00 +0.085 C ATOM 21 C LIG 1 5.225 0.206 -2.504 0.00 0.00 +0.046 C BRANCH 20 22 ATOM 22 O LIG 1 3.990 1.990 -3.513 0.00 0.00 -0.385 OA ATOM 23 H LIG 1 3.127 2.247 -3.879 0.00 0.00 +0.211 HD ENDBRANCH 20 22 ENDBRANCH 1 20 BRANCH 6 24 ATOM 24 O LIG 1 -0.108 -1.137 1.527 0.00 0.00 -0.346 OA BRANCH 24 25 ATOM 25 C LIG 1 -0.495 -2.491 1.276 0.00 0.00 +0.185 C BRANCH 25 26 ATOM 26 C LIG 1 0.575 -3.405 1.864 0.00 0.00 +0.040 C ATOM 27 C LIG 1 0.661 -4.823 1.341 0.00 0.00 +0.026 C ATOM 28 C LIG 1 1.728 -3.828 0.973 0.00 0.00 +0.026 C BRANCH 26 29 ATOM 29 N LIG 1 0.851 -3.203 3.304 0.00 0.00 -0.323 NA ATOM 30 H LIG 1 0.924 -2.199 3.488 0.00 0.00 +0.119 HD ATOM 31 H LIG 1 1.756 -3.595 3.566 0.00 0.00 +0.119 HD ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 6 24 BRANCH 5 32 ATOM 32 C LIG 1 -0.752 1.536 2.488 0.00 0.00 +0.166 C BRANCH 32 33 ATOM 33 C LIG 1 -1.927 2.497 2.443 0.00 0.00 +0.059 A ATOM 34 N LIG 1 -2.535 2.736 3.643 0.00 0.00 -0.257 NA ATOM 35 C LIG 1 -3.573 3.609 3.664 0.00 0.00 +0.131 A ATOM 36 C LIG 1 -4.055 4.249 2.532 0.00 0.00 +0.059 A ATOM 37 CL LIG 1 -5.373 5.345 2.631 0.00 0.00 -0.082 Cl ATOM 38 C LIG 1 -3.433 3.992 1.308 0.00 0.00 +0.023 A ATOM 39 C LIG 1 -2.349 3.122 1.263 0.00 0.00 +0.026 A ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 9