REMARK Name = BDB027298 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.394 -1.542 -0.199 0.00 0.00 +0.072 A ATOM 2 N LIG 1 -1.463 -2.410 0.251 0.00 0.00 -0.253 NA ATOM 3 C LIG 1 -0.163 -2.091 0.043 0.00 0.00 +0.134 A ATOM 4 C LIG 1 0.296 -0.933 -0.596 0.00 0.00 +0.053 A ATOM 5 C LIG 1 -0.690 -0.052 -1.069 0.00 0.00 -0.003 A ATOM 6 C LIG 1 -2.046 -0.369 -0.861 0.00 0.00 +0.035 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -3.447 -2.022 2.571 0.00 0.00 +0.044 C ATOM 8 C LIG 1 -4.313 -2.146 1.344 0.00 0.00 -0.038 A ATOM 9 C LIG 1 -3.797 -1.918 0.041 0.00 0.00 +0.006 A ATOM 10 C LIG 1 -4.668 -2.063 -1.058 0.00 0.00 +0.051 A ATOM 11 C LIG 1 -5.997 -2.430 -0.872 0.00 0.00 +0.159 A ATOM 12 F LIG 1 -6.796 -2.560 -1.940 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -6.489 -2.662 0.402 0.00 0.00 +0.159 A ATOM 14 F LIG 1 -7.768 -3.018 0.578 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -5.658 -2.527 1.507 0.00 0.00 +0.045 A ENDBRANCH 1 9 BRANCH 4 16 ATOM 16 N LIG 1 1.663 -0.658 -0.816 0.00 0.00 -0.327 N ATOM 17 C LIG 1 2.519 -0.811 0.396 0.00 0.00 +0.129 C ATOM 18 C LIG 1 4.003 -0.474 0.034 0.00 0.00 +0.064 C ATOM 19 C LIG 1 4.492 -1.528 -1.000 0.00 0.00 +0.028 C ATOM 20 C LIG 1 3.359 -2.235 -1.754 0.00 0.00 +0.021 C ATOM 21 C LIG 1 2.165 -1.332 -2.040 0.00 0.00 +0.105 C BRANCH 18 22 ATOM 22 N LIG 1 4.052 0.856 -0.629 0.00 0.00 -0.321 NA ATOM 23 H LIG 1 3.230 0.921 -1.237 0.00 0.00 +0.119 HD ATOM 24 H LIG 1 3.918 1.597 0.060 0.00 0.00 +0.119 HD ENDBRANCH 18 22 BRANCH 18 25 ATOM 25 C LIG 1 4.868 -0.495 1.329 0.00 0.00 +0.202 C BRANCH 25 26 ATOM 26 C LIG 1 6.342 -0.136 1.103 0.00 0.00 +0.371 C ATOM 27 F LIG 1 7.019 -0.427 2.255 0.00 0.00 -0.206 F ATOM 28 F LIG 1 6.490 1.198 0.920 0.00 0.00 -0.206 F ENDBRANCH 25 26 BRANCH 25 29 ATOM 29 O LIG 1 4.758 -1.784 1.965 0.00 0.00 -0.384 OA ATOM 30 H LIG 1 5.405 -1.784 2.699 0.00 0.00 +0.210 HD ENDBRANCH 25 29 ENDBRANCH 18 25 ENDBRANCH 4 16 BRANCH 5 31 ATOM 31 C LIG 1 -0.347 1.249 -1.750 0.00 0.00 +0.161 C BRANCH 31 32 ATOM 32 N LIG 1 -0.458 2.364 -0.829 0.00 0.00 -0.310 N ATOM 33 C LIG 1 -1.515 3.224 -0.724 0.00 0.00 +0.166 A ATOM 34 C LIG 1 -1.138 4.127 0.258 0.00 0.00 +0.147 A ATOM 35 C LIG 1 -2.062 5.139 0.569 0.00 0.00 +0.147 A ATOM 36 N LIG 1 -3.248 5.154 -0.081 0.00 0.00 -0.219 NA ATOM 37 C LIG 1 -3.477 4.210 -1.020 0.00 0.00 +0.225 A ATOM 38 N LIG 1 0.116 3.823 0.752 0.00 0.00 -0.231 NA ATOM 39 N LIG 1 -2.670 3.202 -1.411 0.00 0.00 -0.216 NA ATOM 40 C LIG 1 0.493 2.761 0.072 0.00 0.00 +0.202 A BRANCH 35 41 ATOM 41 N LIG 1 -1.827 6.116 1.528 0.00 0.00 -0.341 N ATOM 42 H LIG 1 -2.684 6.514 1.886 0.00 0.00 +0.144 HD ATOM 43 H LIG 1 -1.109 5.859 2.197 0.00 0.00 +0.144 HD ENDBRANCH 35 41 ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 9