REMARK Name = BDB008314 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.612 1.012 -2.243 0.00 0.00 +0.057 C ATOM 2 C LIG 1 -2.424 0.051 -2.439 0.00 0.00 +0.012 C ATOM 3 C LIG 1 -1.274 0.322 -1.469 0.00 0.00 +0.013 C ATOM 4 C LIG 1 -0.738 1.763 -1.577 0.00 0.00 +0.075 C ATOM 5 C LIG 1 -1.849 2.775 -1.939 0.00 0.00 +0.013 C ATOM 6 C LIG 1 -3.224 2.295 -1.493 0.00 0.00 +0.012 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 0.434 1.835 -2.571 0.00 0.00 +0.219 C ATOM 8 N LIG 1 1.638 1.223 -2.221 0.00 0.00 -0.301 N ATOM 9 C LIG 1 2.777 1.388 -3.122 0.00 0.00 +0.109 C ATOM 10 C LIG 1 3.661 2.529 -2.618 0.00 0.00 +0.038 C ATOM 11 C LIG 1 4.146 2.280 -1.166 0.00 0.00 +0.060 C ATOM 12 C LIG 1 2.905 1.992 -0.280 0.00 0.00 +0.038 C ATOM 13 C LIG 1 2.035 0.874 -0.859 0.00 0.00 +0.109 C ATOM 14 O LIG 1 0.300 2.400 -3.660 0.00 0.00 -0.275 OA BRANCH 11 15 ATOM 15 N LIG 1 5.154 1.203 -1.095 0.00 0.00 -0.291 NA ATOM 16 C LIG 1 5.627 0.919 0.284 0.00 0.00 +0.120 C ATOM 17 C LIG 1 7.056 0.506 0.134 0.00 0.00 -0.028 A ATOM 18 C LIG 1 7.498 0.839 -1.157 0.00 0.00 -0.029 A ATOM 19 C LIG 1 8.812 0.635 -1.563 0.00 0.00 +0.011 A ATOM 20 C LIG 1 9.669 0.088 -0.622 0.00 0.00 -0.018 A ATOM 21 C LIG 1 11.120 -0.240 -0.735 0.00 0.00 +0.144 C ATOM 22 N LIG 1 11.466 -0.642 0.620 0.00 0.00 -0.282 N ATOM 23 C LIG 1 10.347 -0.760 1.431 0.00 0.00 +0.248 C ATOM 24 O LIG 1 10.278 -1.194 2.563 0.00 0.00 -0.270 OA ATOM 25 C LIG 1 9.211 -0.241 0.662 0.00 0.00 +0.042 A ATOM 26 C LIG 1 7.904 -0.050 1.077 0.00 0.00 +0.018 A ATOM 27 C LIG 1 6.369 1.472 -1.908 0.00 0.00 +0.120 C BRANCH 22 28 ATOM 28 C LIG 1 12.785 -1.173 0.942 0.00 0.00 +0.163 C ATOM 29 C LIG 1 12.835 -2.700 0.779 0.00 0.00 +0.240 C ATOM 30 O LIG 1 12.172 -3.309 -0.058 0.00 0.00 -0.273 OA ATOM 31 N LIG 1 13.771 -3.356 1.545 0.00 0.00 -0.255 N ATOM 32 H LIG 1 13.833 -4.356 1.403 0.00 0.00 +0.158 HD ATOM 33 C LIG 1 14.744 -2.800 2.340 0.00 0.00 +0.219 C ATOM 34 O LIG 1 15.653 -3.481 2.809 0.00 0.00 -0.275 OA ATOM 35 C LIG 1 14.700 -1.300 2.517 0.00 0.00 +0.098 C ATOM 36 C LIG 1 13.288 -0.765 2.327 0.00 0.00 +0.041 C ENDBRANCH 22 28 ENDBRANCH 11 15 ENDBRANCH 4 7 BRANCH 1 40 ATOM 37 C LIG 1 -6.987 -0.752 -0.341 0.00 0.00 +0.012 A ATOM 38 C LIG 1 -5.703 -0.865 0.152 0.00 0.00 +0.120 A ATOM 39 N LIG 1 -4.608 -0.310 -0.418 0.00 0.00 -0.240 NA ATOM 40 C LIG 1 -4.799 0.353 -1.573 0.00 0.00 +0.132 A ATOM 41 N LIG 1 -5.995 0.484 -2.174 0.00 0.00 -0.240 NA ATOM 42 C LIG 1 -7.045 -0.092 -1.557 0.00 0.00 +0.120 A BRANCH 37 46 ATOM 43 C LIG 1 -9.436 -4.172 0.670 0.00 0.00 +0.024 C ATOM 44 C LIG 1 -9.297 -3.053 1.719 0.00 0.00 +0.059 C ATOM 45 N LIG 1 -8.046 -2.240 1.476 0.00 0.00 -0.282 NA ATOM 46 C LIG 1 -8.224 -1.390 0.252 0.00 0.00 +0.137 C ATOM 47 C LIG 1 -9.427 -0.510 0.463 0.00 0.00 +0.042 A ATOM 48 N LIG 1 -9.614 0.790 0.082 0.00 0.00 -0.356 N ATOM 49 H LIG 1 -8.939 1.386 -0.381 0.00 0.00 +0.166 HD ATOM 50 C LIG 1 -10.878 1.210 0.441 0.00 0.00 +0.047 A ATOM 51 C LIG 1 -11.494 0.155 1.118 0.00 0.00 +0.003 A ATOM 52 C LIG 1 -12.793 0.343 1.627 0.00 0.00 +0.010 A ATOM 53 C LIG 1 -13.434 1.572 1.433 0.00 0.00 +0.001 A ATOM 54 C LIG 1 -12.798 2.605 0.747 0.00 0.00 +0.002 A ATOM 55 C LIG 1 -11.506 2.444 0.238 0.00 0.00 +0.026 A ATOM 56 C LIG 1 -10.562 -0.915 1.145 0.00 0.00 -0.016 A ATOM 57 C LIG 1 -10.635 -2.241 1.836 0.00 0.00 +0.056 C BRANCH 45 58 ATOM 58 C LIG 1 -7.727 -1.438 2.702 0.00 0.00 +0.157 C BRANCH 58 59 ATOM 59 C LIG 1 -7.080 -2.250 3.834 0.00 0.00 +0.355 C ATOM 60 F LIG 1 -6.515 -1.400 4.731 0.00 0.00 -0.208 F ATOM 61 F LIG 1 -8.020 -2.954 4.517 0.00 0.00 -0.208 F ENDBRANCH 58 59 ENDBRANCH 45 58 ENDBRANCH 37 46 ENDBRANCH 1 40 TORSDOF 7