REMARK Name = BDB025675 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.877 -2.978 -0.221 0.00 0.00 +0.044 C ATOM 2 C LIG 1 1.035 -1.728 -0.187 0.00 0.00 -0.041 A ATOM 3 C LIG 1 1.615 -0.440 -0.138 0.00 0.00 -0.010 A ATOM 4 C LIG 1 0.770 0.688 -0.112 0.00 0.00 +0.034 A ATOM 5 C LIG 1 -0.617 0.546 -0.122 0.00 0.00 +0.055 A ATOM 6 C LIG 1 -1.200 -0.738 -0.159 0.00 0.00 +0.052 A ATOM 7 C LIG 1 -0.365 -1.861 -0.185 0.00 0.00 +0.029 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 -2.613 -0.834 -0.167 0.00 0.00 -0.325 N ATOM 9 C LIG 1 -3.145 -1.394 -1.425 0.00 0.00 +0.123 C ATOM 10 C LIG 1 -4.676 -1.632 -1.330 0.00 0.00 +0.071 C ATOM 11 C LIG 1 -5.437 -0.304 -1.221 0.00 0.00 +0.026 C ATOM 12 N LIG 1 -5.103 -2.500 -0.199 0.00 0.00 -0.297 NA ATOM 13 C LIG 1 -5.656 -3.761 -0.698 0.00 0.00 +0.105 C ATOM 14 C LIG 1 -4.011 -2.722 0.788 0.00 0.00 +0.071 C ATOM 15 C LIG 1 -4.578 -3.222 2.124 0.00 0.00 +0.026 C ATOM 16 C LIG 1 -3.175 -1.438 1.067 0.00 0.00 +0.123 C ENDBRANCH 6 8 BRANCH 3 17 ATOM 17 C LIG 1 3.064 -0.237 -0.113 0.00 0.00 +0.019 A ATOM 18 C LIG 1 3.778 0.242 -1.190 0.00 0.00 +0.124 A ATOM 19 N LIG 1 5.117 0.427 -1.197 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 5.795 0.135 -0.076 0.00 0.00 +0.218 A ATOM 21 N LIG 1 5.188 -0.330 1.030 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 3.848 -0.499 0.989 0.00 0.00 +0.124 A BRANCH 20 23 ATOM 23 N LIG 1 7.158 0.340 -0.045 0.00 0.00 -0.295 N ATOM 24 C LIG 1 7.894 0.463 -1.305 0.00 0.00 +0.136 C ATOM 25 C LIG 1 9.057 -0.544 -1.333 0.00 0.00 +0.179 C ATOM 26 O LIG 1 9.986 -0.396 -0.247 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 9.389 0.136 0.947 0.00 0.00 +0.179 C ATOM 28 C LIG 1 7.898 -0.202 1.096 0.00 0.00 +0.136 C ENDBRANCH 20 23 ENDBRANCH 3 17 BRANCH 5 29 ATOM 29 N LIG 1 -1.529 1.621 -0.085 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.493 1.290 -0.065 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -1.262 2.965 -0.094 0.00 0.00 +0.250 C ATOM 32 O LIG 1 -0.170 3.511 -0.184 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.503 3.790 -0.045 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -3.393 3.857 1.109 0.00 0.00 +0.073 A ATOM 35 C LIG 1 -4.490 4.639 1.047 0.00 0.00 +0.083 A ATOM 36 C LIG 1 -4.794 5.425 -0.175 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -5.795 6.124 -0.246 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -3.885 5.311 -1.197 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -4.080 5.862 -2.025 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 -2.763 4.522 -1.141 0.00 0.00 +0.099 A BRANCH 34 41 ATOM 41 C LIG 1 -3.041 3.089 2.344 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -3.837 3.414 3.397 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -1.766 3.303 2.748 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -3.189 1.753 2.157 0.00 0.00 -0.166 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 5 29 TORSDOF 6