REMARK Name = BDB030520 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.044 0.553 0.401 0.00 0.00 +0.163 A ATOM 2 C LIG 1 -0.365 0.198 -0.766 0.00 0.00 +0.203 A ATOM 3 F LIG 1 -0.960 -0.449 -1.784 0.00 0.00 -0.198 F ATOM 4 C LIG 1 0.995 0.501 -0.880 0.00 0.00 +0.159 A ATOM 5 N LIG 1 1.663 1.100 0.117 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 0.950 1.405 1.206 0.00 0.00 +0.225 A ATOM 7 N LIG 1 -0.354 1.163 1.392 0.00 0.00 -0.218 NA ENDROOT BRANCH 4 8 ATOM 8 N LIG 1 1.682 0.071 -2.034 0.00 0.00 -0.326 N ATOM 9 H LIG 1 1.091 0.226 -2.850 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 3.050 0.555 -2.239 0.00 0.00 +0.109 C BRANCH 10 11 ATOM 11 C LIG 1 4.053 -0.610 -2.089 0.00 0.00 +0.037 C ATOM 12 C LIG 1 5.449 -0.252 -2.631 0.00 0.00 +0.133 C ATOM 13 C LIG 1 6.173 0.749 -1.710 0.00 0.00 +0.116 C ATOM 14 N LIG 1 6.298 0.314 -0.307 0.00 0.00 -0.292 NA ATOM 15 C LIG 1 4.984 -0.085 0.234 0.00 0.00 +0.085 C ATOM 16 C LIG 1 4.208 -1.085 -0.635 0.00 0.00 +0.023 C BRANCH 12 17 ATOM 17 O LIG 1 5.365 0.281 -3.951 0.00 0.00 -0.390 OA ATOM 18 H LIG 1 5.067 -0.438 -4.536 0.00 0.00 +0.210 HD ENDBRANCH 12 17 BRANCH 14 19 ATOM 19 C LIG 1 7.316 -0.759 -0.167 0.00 0.00 +0.180 C BRANCH 19 20 ATOM 20 C LIG 1 7.764 -0.896 1.292 0.00 0.00 +0.225 C ATOM 21 O LIG 1 8.049 -1.965 1.819 0.00 0.00 -0.275 OA ATOM 22 N LIG 1 7.884 0.289 1.966 0.00 0.00 -0.328 N ATOM 23 H LIG 1 7.358 1.074 1.594 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 8.043 0.237 2.962 0.00 0.00 +0.145 HD ENDBRANCH 19 20 ENDBRANCH 14 19 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 4 8 BRANCH 1 25 ATOM 25 N LIG 1 -2.431 0.325 0.631 0.00 0.00 -0.305 N BRANCH 25 26 ATOM 26 C LIG 1 -2.775 -0.110 2.018 0.00 0.00 +0.075 C ATOM 27 C LIG 1 -2.669 0.824 3.200 0.00 0.00 +0.024 C ATOM 28 C LIG 1 -4.013 0.364 2.739 0.00 0.00 +0.024 C ENDBRANCH 25 26 BRANCH 25 29 ATOM 29 C LIG 1 -3.192 -0.305 -0.461 0.00 0.00 +0.143 C BRANCH 29 33 ATOM 30 C LIG 1 -7.441 -0.032 -0.060 0.00 0.00 +0.109 A ATOM 31 N LIG 1 -6.827 -1.238 0.102 0.00 0.00 -0.254 NA ATOM 32 C LIG 1 -5.481 -1.280 -0.023 0.00 0.00 +0.116 A ATOM 33 C LIG 1 -4.688 -0.177 -0.315 0.00 0.00 -0.012 A ATOM 34 C LIG 1 -5.334 1.050 -0.485 0.00 0.00 +0.008 A ATOM 35 C LIG 1 -6.719 1.126 -0.355 0.00 0.00 +0.029 A BRANCH 30 37 ATOM 36 C LIG 1 -9.636 -1.228 0.459 0.00 0.00 +0.092 C ATOM 37 C LIG 1 -8.955 0.076 0.074 0.00 0.00 +0.287 C ATOM 38 F LIG 1 -9.312 1.012 1.009 0.00 0.00 -0.199 F ATOM 39 F LIG 1 -9.533 0.509 -1.091 0.00 0.00 -0.199 F ENDBRANCH 30 37 ENDBRANCH 29 33 ENDBRANCH 25 29 ENDBRANCH 1 25 TORSDOF 11