REMARK Name = BDB017546 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.346 -0.212 0.554 0.00 0.00 -0.278 N ATOM 2 H LIG 1 2.062 0.257 1.102 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 1.637 -1.463 0.049 0.00 0.00 +0.267 C ATOM 4 O LIG 1 0.845 -2.189 -0.539 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -2.173 0.845 -0.310 0.00 0.00 -0.024 A ATOM 6 C LIG 1 -0.984 0.079 -0.269 0.00 0.00 +0.031 A ATOM 7 C LIG 1 0.137 0.510 0.446 0.00 0.00 +0.070 A ATOM 8 C LIG 1 0.079 1.748 1.094 0.00 0.00 +0.145 A ATOM 9 F LIG 1 1.147 2.183 1.781 0.00 0.00 -0.204 F ATOM 10 C LIG 1 -1.055 2.546 1.035 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -2.170 2.100 0.327 0.00 0.00 +0.008 A BRANCH 5 12 ATOM 12 C LIG 1 -3.380 0.361 -1.132 0.00 0.00 +0.115 C BRANCH 12 15 ATOM 13 C LIG 1 -3.805 -3.305 -0.006 0.00 0.00 +0.052 A ATOM 14 C LIG 1 -3.565 -1.926 0.031 0.00 0.00 +0.024 A ATOM 15 C LIG 1 -3.631 -1.149 -1.142 0.00 0.00 -0.025 A ATOM 16 C LIG 1 -3.970 -1.789 -2.347 0.00 0.00 +0.005 A ATOM 17 C LIG 1 -4.214 -3.164 -2.384 0.00 0.00 +0.002 A ATOM 18 C LIG 1 -4.129 -3.921 -1.217 0.00 0.00 +0.019 A BRANCH 13 20 ATOM 19 N LIG 1 -3.664 -4.705 2.174 0.00 0.00 -0.191 NA ATOM 20 C LIG 1 -3.722 -4.080 1.198 0.00 0.00 +0.099 C ENDBRANCH 13 20 ENDBRANCH 12 15 BRANCH 12 21 ATOM 21 N LIG 1 -4.627 1.122 -0.912 0.00 0.00 -0.305 NA ATOM 22 H LIG 1 -5.261 0.915 -1.681 0.00 0.00 +0.123 HD BRANCH 21 23 ATOM 23 C LIG 1 -5.318 0.833 0.341 0.00 0.00 +0.085 C BRANCH 23 24 ATOM 24 C LIG 1 -6.434 1.828 0.472 0.00 0.00 +0.003 C ATOM 25 C LIG 1 -6.186 3.206 1.034 0.00 0.00 +0.005 C ATOM 26 C LIG 1 -6.962 2.198 1.835 0.00 0.00 +0.005 C ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 12 21 ENDBRANCH 5 12 ENDBRANCH 1 7 BRANCH 3 27 ATOM 27 C LIG 1 2.980 -1.904 0.336 0.00 0.00 +0.130 A ATOM 28 N LIG 1 4.170 -1.228 0.124 0.00 0.00 -0.227 N ATOM 29 N LIG 1 5.200 -1.846 0.766 0.00 0.00 -0.162 NA ATOM 30 C LIG 1 4.721 -3.043 1.150 0.00 0.00 +0.166 A ATOM 31 C LIG 1 3.336 -3.123 0.884 0.00 0.00 +0.067 A BRANCH 28 32 ATOM 32 C LIG 1 4.435 -0.049 -0.637 0.00 0.00 +0.067 A ATOM 33 C LIG 1 5.642 0.641 -0.426 0.00 0.00 +0.032 A ATOM 34 C LIG 1 5.943 1.807 -1.147 0.00 0.00 -0.032 A ATOM 35 C LIG 1 5.020 2.276 -2.090 0.00 0.00 +0.005 A ATOM 36 C LIG 1 3.834 1.583 -2.326 0.00 0.00 +0.002 A ATOM 37 C LIG 1 3.544 0.418 -1.611 0.00 0.00 +0.028 A BRANCH 34 38 ATOM 38 C LIG 1 7.231 2.552 -0.906 0.00 0.00 +0.113 C BRANCH 38 39 ATOM 39 N LIG 1 6.987 3.819 -0.228 0.00 0.00 -0.326 NA ATOM 40 H LIG 1 7.881 4.249 0.003 0.00 0.00 +0.119 HD ATOM 41 H LIG 1 6.521 3.632 0.659 0.00 0.00 +0.119 HD ENDBRANCH 38 39 ENDBRANCH 34 38 ENDBRANCH 28 32 BRANCH 30 42 ATOM 42 C LIG 1 5.577 -4.093 1.807 0.00 0.00 +0.436 C ATOM 43 F LIG 1 4.882 -5.243 2.030 0.00 0.00 -0.164 F ATOM 44 F LIG 1 6.049 -3.690 3.017 0.00 0.00 -0.164 F ATOM 45 F LIG 1 6.654 -4.435 1.052 0.00 0.00 -0.164 F ENDBRANCH 30 42 ENDBRANCH 3 27 TORSDOF 12