REMARK Name = BDB030553 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.445 1.541 -1.343 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -1.272 1.091 -0.736 0.00 0.00 +0.203 A ATOM 3 F LIG 1 -1.249 0.032 0.093 0.00 0.00 -0.198 F ATOM 4 C LIG 1 -0.070 1.749 -1.009 0.00 0.00 +0.159 A ATOM 5 N LIG 1 -0.018 2.789 -1.854 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 -1.181 3.161 -2.399 0.00 0.00 +0.225 A ATOM 7 N LIG 1 -2.378 2.595 -2.187 0.00 0.00 -0.218 NA ENDROOT BRANCH 4 8 ATOM 8 N LIG 1 1.121 1.243 -0.431 0.00 0.00 -0.326 N ATOM 9 H LIG 1 0.922 1.042 0.548 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 2.291 2.111 -0.572 0.00 0.00 +0.109 C BRANCH 10 11 ATOM 11 C LIG 1 3.573 1.399 -0.110 0.00 0.00 +0.037 C ATOM 12 C LIG 1 3.546 0.929 1.349 0.00 0.00 +0.133 C ATOM 13 C LIG 1 4.923 0.340 1.744 0.00 0.00 +0.116 C ATOM 14 N LIG 1 5.621 -0.369 0.656 0.00 0.00 -0.287 NA ATOM 15 C LIG 1 4.679 -0.915 -0.323 0.00 0.00 +0.086 C ATOM 16 C LIG 1 3.960 0.233 -1.046 0.00 0.00 +0.023 C BRANCH 12 17 ATOM 17 O LIG 1 3.211 2.017 2.210 0.00 0.00 -0.390 OA ATOM 18 H LIG 1 3.205 1.675 3.122 0.00 0.00 +0.210 HD ENDBRANCH 12 17 BRANCH 14 19 ATOM 19 C LIG 1 6.646 -1.322 1.176 0.00 0.00 +0.169 C BRANCH 19 20 ATOM 20 C LIG 1 6.080 -2.560 1.900 0.00 0.00 +0.230 C ATOM 21 O LIG 1 4.897 -2.885 1.943 0.00 0.00 -0.274 OA ATOM 22 N LIG 1 7.003 -3.324 2.561 0.00 0.00 -0.328 N ATOM 23 H LIG 1 7.923 -2.976 2.796 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 6.637 -4.088 3.117 0.00 0.00 +0.145 HD ENDBRANCH 19 20 BRANCH 19 25 ATOM 25 C LIG 1 7.623 -1.751 0.065 0.00 0.00 +0.184 C BRANCH 25 26 ATOM 26 O LIG 1 8.119 -0.600 -0.623 0.00 0.00 -0.393 OA ATOM 27 H LIG 1 7.358 0.014 -0.672 0.00 0.00 +0.209 HD ENDBRANCH 25 26 ENDBRANCH 19 25 ENDBRANCH 14 19 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 4 8 BRANCH 1 28 ATOM 28 N LIG 1 -3.718 0.989 -1.117 0.00 0.00 -0.309 N BRANCH 28 30 ATOM 29 C LIG 1 -4.314 0.124 -3.373 0.00 0.00 +0.024 C ATOM 30 C LIG 1 -4.648 1.105 -2.256 0.00 0.00 +0.103 C ENDBRANCH 28 30 BRANCH 28 31 ATOM 31 C LIG 1 -3.856 -0.157 -0.211 0.00 0.00 +0.141 C BRANCH 31 32 ATOM 32 C LIG 1 -5.288 -0.411 0.223 0.00 0.00 -0.030 A ATOM 33 C LIG 1 -5.917 -1.631 -0.061 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -7.229 -1.865 0.358 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -7.939 -0.884 1.065 0.00 0.00 +0.055 A ATOM 36 C LIG 1 -7.306 0.333 1.358 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -5.994 0.567 0.941 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 C LIG 1 -9.347 -1.147 1.538 0.00 0.00 +0.417 C ATOM 39 F LIG 1 -10.025 -2.021 0.742 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -10.114 -0.022 1.588 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -9.382 -1.679 2.791 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 1 28 TORSDOF 13