REMARK Name = BDB027397 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.098 0.076 0.585 0.00 0.00 -0.003 A ATOM 2 C LIG 1 0.047 -0.545 0.058 0.00 0.00 +0.053 A ATOM 3 C LIG 1 0.014 -1.940 -0.019 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -1.011 -2.729 0.382 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -2.105 -2.121 0.891 0.00 0.00 +0.071 A ATOM 6 C LIG 1 -2.168 -0.734 1.019 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -3.202 -3.021 1.306 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -4.554 -2.638 1.225 0.00 0.00 +0.051 A ATOM 9 C LIG 1 -5.566 -3.510 1.623 0.00 0.00 +0.159 A ATOM 10 F LIG 1 -6.843 -3.112 1.533 0.00 0.00 -0.202 F ATOM 11 C LIG 1 -5.263 -4.775 2.105 0.00 0.00 +0.158 A ATOM 12 F LIG 1 -6.241 -5.607 2.488 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -3.941 -5.188 2.191 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -2.922 -4.317 1.791 0.00 0.00 +0.013 A ENDBRANCH 5 7 BRANCH 2 15 ATOM 15 N LIG 1 1.134 0.216 -0.378 0.00 0.00 -0.326 N ATOM 16 C LIG 1 2.489 -0.205 0.045 0.00 0.00 +0.133 C ATOM 17 C LIG 1 3.598 0.716 -0.567 0.00 0.00 +0.075 C ATOM 18 C LIG 1 3.532 0.636 -2.115 0.00 0.00 +0.031 C ATOM 19 C LIG 1 2.142 0.256 -2.645 0.00 0.00 +0.021 C ATOM 20 C LIG 1 1.001 0.738 -1.754 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 21 C LIG 1 4.981 0.290 -0.042 0.00 0.00 +0.066 A ATOM 22 N LIG 1 5.690 1.228 0.645 0.00 0.00 -0.216 NA ATOM 23 C LIG 1 6.900 0.885 1.115 0.00 0.00 +0.213 A ATOM 24 C LIG 1 7.472 -0.361 0.947 0.00 0.00 +0.067 A ATOM 25 C LIG 1 6.748 -1.317 0.244 0.00 0.00 +0.007 A ATOM 26 C LIG 1 5.489 -0.993 -0.257 0.00 0.00 +0.025 A BRANCH 23 27 ATOM 27 O LIG 1 7.547 1.875 1.792 0.00 0.00 -0.492 OA ATOM 28 H LIG 1 8.407 1.534 2.074 0.00 0.00 +0.294 HD ENDBRANCH 23 27 ENDBRANCH 17 21 BRANCH 17 29 ATOM 29 N LIG 1 3.328 2.144 -0.203 0.00 0.00 -0.319 NA ATOM 30 H LIG 1 4.218 2.638 -0.337 0.00 0.00 +0.119 HD ATOM 31 H LIG 1 3.217 2.172 0.812 0.00 0.00 +0.119 HD ENDBRANCH 17 29 ENDBRANCH 2 15 BRANCH 1 32 ATOM 32 C LIG 1 -1.143 1.577 0.787 0.00 0.00 +0.161 C BRANCH 32 37 ATOM 33 C LIG 1 -4.843 3.263 -1.858 0.00 0.00 +0.147 A ATOM 34 C LIG 1 -4.128 2.954 -0.689 0.00 0.00 +0.147 A ATOM 35 N LIG 1 -4.421 3.114 0.652 0.00 0.00 -0.231 NA ATOM 36 C LIG 1 -3.362 2.652 1.283 0.00 0.00 +0.202 A ATOM 37 N LIG 1 -2.421 2.163 0.414 0.00 0.00 -0.310 N ATOM 38 C LIG 1 -2.885 2.363 -0.857 0.00 0.00 +0.166 A ATOM 39 N LIG 1 -2.286 2.052 -2.018 0.00 0.00 -0.216 NA ATOM 40 C LIG 1 -3.067 2.382 -3.065 0.00 0.00 +0.225 A ATOM 41 N LIG 1 -4.293 2.950 -3.054 0.00 0.00 -0.219 NA BRANCH 33 42 ATOM 42 N LIG 1 -6.100 3.854 -1.848 0.00 0.00 -0.341 N ATOM 43 H LIG 1 -6.587 3.750 -0.965 0.00 0.00 +0.144 HD ATOM 44 H LIG 1 -6.615 3.670 -2.698 0.00 0.00 +0.144 HD ENDBRANCH 33 42 ENDBRANCH 32 37 ENDBRANCH 1 32 TORSDOF 8