REMARK Name = BDB051922 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.743 -1.897 0.774 0.00 0.00 +0.125 A ATOM 2 C LIG 1 1.074 -0.843 1.408 0.00 0.00 +0.012 A ATOM 3 C LIG 1 1.586 0.459 1.251 0.00 0.00 +0.017 A ATOM 4 C LIG 1 2.731 0.711 0.475 0.00 0.00 -0.017 A ATOM 5 C LIG 1 3.384 -0.370 -0.131 0.00 0.00 +0.012 A ATOM 6 C LIG 1 2.899 -1.669 0.024 0.00 0.00 +0.046 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 3.237 2.080 0.315 0.00 0.00 -0.015 A ATOM 8 C LIG 1 2.755 2.946 -0.692 0.00 0.00 -0.042 A ATOM 9 C LIG 1 1.697 2.502 -1.669 0.00 0.00 +0.044 C ATOM 10 C LIG 1 3.269 4.253 -0.788 0.00 0.00 +0.019 A ATOM 11 C LIG 1 4.256 4.702 0.098 0.00 0.00 +0.059 A ATOM 12 C LIG 1 4.737 3.843 1.089 0.00 0.00 +0.015 A ATOM 13 C LIG 1 4.230 2.546 1.195 0.00 0.00 +0.009 A BRANCH 11 14 ATOM 14 C LIG 1 4.818 6.073 0.023 0.00 0.00 +0.337 C ATOM 15 O LIG 1 5.686 6.527 0.745 0.00 0.00 -0.245 OA BRANCH 14 16 ATOM 16 O LIG 1 4.263 6.814 -0.951 0.00 0.00 -0.477 OA ATOM 17 H LIG 1 4.726 7.676 -0.880 0.00 0.00 +0.295 HD ENDBRANCH 14 16 ENDBRANCH 11 14 ENDBRANCH 4 7 BRANCH 1 18 ATOM 18 O LIG 1 1.308 -3.183 0.949 0.00 0.00 -0.492 OA BRANCH 18 19 ATOM 19 C LIG 1 0.641 -3.657 -0.230 0.00 0.00 +0.229 C BRANCH 19 20 ATOM 20 C LIG 1 -0.143 -4.910 0.147 0.00 0.00 +0.041 C BRANCH 20 22 ATOM 21 C LIG 1 -1.701 -6.715 -0.661 0.00 0.00 +0.004 C ATOM 22 C LIG 1 -0.916 -5.471 -1.044 0.00 0.00 -0.000 C ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 1 18 BRANCH 2 23 ATOM 23 C LIG 1 -0.162 -1.069 2.243 0.00 0.00 +0.143 C BRANCH 23 24 ATOM 24 N LIG 1 -1.310 -0.380 1.683 0.00 0.00 -0.307 N ATOM 25 H LIG 1 -1.273 0.628 1.655 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 -2.238 -1.035 0.902 0.00 0.00 +0.247 C ATOM 27 O LIG 1 -2.266 -2.244 0.718 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -3.252 -0.165 0.270 0.00 0.00 +0.072 A ATOM 29 C LIG 1 -3.587 -0.356 -1.069 0.00 0.00 +0.136 A ATOM 30 F LIG 1 -2.973 -1.286 -1.813 0.00 0.00 -0.205 F ATOM 31 C LIG 1 -4.549 0.447 -1.680 0.00 0.00 +0.051 A ATOM 32 C LIG 1 -5.194 1.461 -0.954 0.00 0.00 +0.058 A ATOM 33 C LIG 1 -4.864 1.640 0.401 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -3.897 0.834 1.012 0.00 0.00 +0.016 A BRANCH 32 35 ATOM 35 C LIG 1 -6.253 2.316 -1.608 0.00 0.00 +0.418 C ATOM 36 F LIG 1 -6.058 2.477 -2.945 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -7.500 1.789 -1.468 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -6.314 3.572 -1.087 0.00 0.00 -0.166 F ENDBRANCH 32 35 ENDBRANCH 26 28 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 11