REMARK Name = BDB027388 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.088 0.446 -0.024 0.00 0.00 +0.053 A ATOM 2 C LIG 1 1.189 0.160 0.480 0.00 0.00 -0.003 A ATOM 3 C LIG 1 2.273 0.975 0.101 0.00 0.00 +0.035 A ATOM 4 C LIG 1 2.076 2.054 -0.758 0.00 0.00 +0.071 A ATOM 5 N LIG 1 0.847 2.359 -1.230 0.00 0.00 -0.253 NA ATOM 6 C LIG 1 -0.184 1.559 -0.866 0.00 0.00 +0.134 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 3.172 2.937 -1.210 0.00 0.00 +0.003 A ATOM 8 C LIG 1 2.927 4.297 -1.480 0.00 0.00 +0.051 A ATOM 9 C LIG 1 3.952 5.139 -1.906 0.00 0.00 +0.159 A ATOM 10 F LIG 1 3.685 6.430 -2.147 0.00 0.00 -0.202 F ATOM 11 C LIG 1 5.238 4.648 -2.077 0.00 0.00 +0.158 A ATOM 12 F LIG 1 6.223 5.459 -2.486 0.00 0.00 -0.202 F ATOM 13 C LIG 1 5.514 3.311 -1.829 0.00 0.00 +0.042 A ATOM 14 C LIG 1 4.487 2.461 -1.401 0.00 0.00 +0.013 A ENDBRANCH 4 7 BRANCH 1 17 ATOM 15 C LIG 1 -3.326 -0.422 1.765 0.00 0.00 +0.075 C ATOM 16 C LIG 1 -1.948 0.281 1.469 0.00 0.00 +0.133 C ATOM 17 N LIG 1 -1.194 -0.351 0.347 0.00 0.00 -0.326 N ATOM 18 C LIG 1 -2.059 -0.734 -0.780 0.00 0.00 +0.105 C ATOM 19 C LIG 1 -2.942 -1.900 -0.342 0.00 0.00 +0.021 C ATOM 20 C LIG 1 -3.339 -1.845 1.141 0.00 0.00 +0.031 C BRANCH 15 23 ATOM 21 C LIG 1 -6.207 0.826 -0.280 0.00 0.00 +0.140 A ATOM 22 N LIG 1 -5.192 0.042 0.167 0.00 0.00 -0.239 NA ATOM 23 C LIG 1 -4.481 0.464 1.242 0.00 0.00 +0.064 A ATOM 24 C LIG 1 -4.780 1.674 1.878 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -5.823 2.466 1.401 0.00 0.00 +0.005 A ATOM 26 C LIG 1 -6.553 2.037 0.301 0.00 0.00 +0.039 A BRANCH 21 28 ATOM 27 N LIG 1 -7.521 -0.044 -2.346 0.00 0.00 -0.189 NA ATOM 28 C LIG 1 -6.925 0.329 -1.421 0.00 0.00 +0.119 C ENDBRANCH 21 28 ENDBRANCH 15 23 BRANCH 15 29 ATOM 29 N LIG 1 -3.497 -0.609 3.236 0.00 0.00 -0.319 NA ATOM 30 H LIG 1 -4.381 -1.098 3.392 0.00 0.00 +0.119 HD ATOM 31 H LIG 1 -2.775 -1.246 3.575 0.00 0.00 +0.119 HD ENDBRANCH 15 29 ENDBRANCH 1 17 BRANCH 2 32 ATOM 32 C LIG 1 1.452 -1.030 1.370 0.00 0.00 +0.161 C BRANCH 32 33 ATOM 33 N LIG 1 1.908 -2.169 0.600 0.00 0.00 -0.310 N ATOM 34 C LIG 1 3.208 -2.518 0.362 0.00 0.00 +0.166 A ATOM 35 C LIG 1 3.130 -3.694 -0.367 0.00 0.00 +0.147 A ATOM 36 C LIG 1 4.348 -4.279 -0.751 0.00 0.00 +0.147 A ATOM 37 N LIG 1 5.500 -3.659 -0.407 0.00 0.00 -0.219 NA ATOM 38 C LIG 1 5.423 -2.519 0.314 0.00 0.00 +0.225 A ATOM 39 N LIG 1 1.814 -4.056 -0.579 0.00 0.00 -0.231 NA ATOM 40 N LIG 1 4.322 -1.868 0.743 0.00 0.00 -0.216 NA ATOM 41 C LIG 1 1.109 -3.119 0.020 0.00 0.00 +0.202 A BRANCH 36 42 ATOM 42 N LIG 1 4.429 -5.456 -1.484 0.00 0.00 -0.341 N ATOM 43 H LIG 1 3.576 -5.674 -1.987 0.00 0.00 +0.144 HD ATOM 44 H LIG 1 5.304 -5.535 -1.984 0.00 0.00 +0.144 HD ENDBRANCH 36 42 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 8