REMARK Name = BDB064104 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.760 -2.176 -1.544 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -0.072 -1.244 -1.129 0.00 0.00 +0.250 C ATOM 3 N LIG 1 1.286 -1.126 -1.410 0.00 0.00 -0.288 N ATOM 4 C LIG 1 1.893 -2.224 -2.173 0.00 0.00 +0.184 C ATOM 5 C LIG 1 3.376 -2.205 -2.049 0.00 0.00 +0.151 A ATOM 6 N LIG 1 4.241 -3.095 -2.486 0.00 0.00 -0.132 NA ATOM 7 N LIG 1 5.502 -2.662 -2.140 0.00 0.00 -0.126 NA ATOM 8 C LIG 1 5.386 -1.516 -1.498 0.00 0.00 +0.200 A ATOM 9 N LIG 1 4.064 -1.180 -1.450 0.00 0.00 -0.306 N ATOM 10 C LIG 1 3.427 -0.015 -0.881 0.00 0.00 +0.144 C ATOM 11 C LIG 1 2.014 0.149 -1.437 0.00 0.00 +0.130 C ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 -0.752 -0.226 -0.304 0.00 0.00 +0.072 A ATOM 13 C LIG 1 -0.235 0.186 0.921 0.00 0.00 +0.135 A ATOM 14 F LIG 1 0.935 -0.290 1.372 0.00 0.00 -0.205 F ATOM 15 C LIG 1 -0.919 1.114 1.699 0.00 0.00 +0.039 A ATOM 16 C LIG 1 -2.148 1.615 1.263 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -2.710 1.177 0.053 0.00 0.00 -0.041 A ATOM 18 C LIG 1 -1.995 0.260 -0.733 0.00 0.00 +0.020 A BRANCH 17 19 ATOM 19 C LIG 1 -4.048 1.702 -0.418 0.00 0.00 +0.093 C BRANCH 19 20 ATOM 20 C LIG 1 -5.143 1.605 0.637 0.00 0.00 +0.074 A ATOM 21 C LIG 1 -5.798 0.301 0.915 0.00 0.00 +0.011 A ATOM 22 C LIG 1 -6.780 0.283 1.904 0.00 0.00 +0.050 A ATOM 23 C LIG 1 -7.444 -0.906 2.231 0.00 0.00 +0.014 A ATOM 24 C LIG 1 -7.121 -2.086 1.563 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -6.140 -2.075 0.573 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -7.117 1.532 2.607 0.00 0.00 +0.272 A ATOM 27 O LIG 1 -7.975 1.564 3.481 0.00 0.00 -0.266 OA ATOM 28 N LIG 1 -6.416 2.648 2.224 0.00 0.00 -0.242 N ATOM 29 H LIG 1 -6.638 3.519 2.696 0.00 0.00 +0.192 HD ATOM 30 C LIG 1 -5.479 -0.886 0.246 0.00 0.00 +0.010 A ATOM 31 N LIG 1 -5.450 2.701 1.269 0.00 0.00 -0.175 NA ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 2 12 BRANCH 8 32 ATOM 32 C LIG 1 6.479 -0.777 -0.949 0.00 0.00 +0.173 A ATOM 33 O LIG 1 6.333 0.389 -0.240 0.00 0.00 -0.448 OA ATOM 34 C LIG 1 7.576 0.819 0.136 0.00 0.00 +0.208 A ATOM 35 C LIG 1 8.530 -0.065 -0.325 0.00 0.00 +0.054 A ATOM 36 C LIG 1 7.829 -1.082 -1.016 0.00 0.00 +0.053 A BRANCH 34 37 ATOM 37 C LIG 1 7.650 2.076 0.920 0.00 0.00 +0.450 C ATOM 38 F LIG 1 8.933 2.472 1.129 0.00 0.00 -0.163 F ATOM 39 F LIG 1 7.020 3.104 0.295 0.00 0.00 -0.163 F ATOM 40 F LIG 1 7.075 1.947 2.143 0.00 0.00 -0.163 F ENDBRANCH 34 37 ENDBRANCH 8 32 TORSDOF 5