REMARK Name = BDB008328 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.207 0.716 -0.155 0.00 0.00 -0.330 N ATOM 2 C LIG 1 -1.631 2.070 -0.164 0.00 0.00 +0.105 C ATOM 3 C LIG 1 -0.232 2.048 -0.778 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.684 1.036 -0.073 0.00 0.00 +0.006 C ATOM 5 C LIG 1 0.008 -0.344 -0.066 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.385 -0.278 0.561 0.00 0.00 +0.105 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.808 1.483 0.639 0.00 0.00 +0.127 A ATOM 8 C LIG 1 -6.413 0.247 0.357 0.00 0.00 +0.017 A ATOM 9 C LIG 1 -5.597 -0.811 -0.077 0.00 0.00 +0.011 A ATOM 10 C LIG 1 -4.222 -0.637 -0.242 0.00 0.00 +0.023 A ATOM 11 C LIG 1 -3.592 0.583 0.045 0.00 0.00 +0.033 A ATOM 12 C LIG 1 -4.418 1.633 0.485 0.00 0.00 +0.069 A BRANCH 8 13 ATOM 13 C LIG 1 -7.922 0.033 0.491 0.00 0.00 +0.138 C ATOM 14 N LIG 1 -8.203 -1.028 1.503 0.00 0.00 -0.282 NA ATOM 15 C LIG 1 -9.401 -1.895 1.300 0.00 0.00 +0.059 C ATOM 16 C LIG 1 -8.869 -3.308 1.008 0.00 0.00 +0.024 C ATOM 17 C LIG 1 -10.438 -1.489 0.211 0.00 0.00 +0.056 C ATOM 18 C LIG 1 -9.741 -0.976 -0.988 0.00 0.00 -0.016 A ATOM 19 C LIG 1 -10.027 -1.050 -2.373 0.00 0.00 +0.003 A ATOM 20 C LIG 1 -8.996 -0.373 -3.033 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -8.948 -0.247 -4.426 0.00 0.00 +0.026 A ATOM 22 C LIG 1 -9.982 -0.830 -5.166 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -11.022 -1.508 -4.535 0.00 0.00 +0.001 A ATOM 24 N LIG 1 -8.127 0.094 -2.069 0.00 0.00 -0.356 N ATOM 25 H LIG 1 -7.283 0.618 -2.256 0.00 0.00 +0.166 HD ATOM 26 C LIG 1 -11.059 -1.625 -3.140 0.00 0.00 +0.010 A ATOM 27 C LIG 1 -8.564 -0.285 -0.829 0.00 0.00 +0.042 A BRANCH 14 28 ATOM 28 C LIG 1 -8.134 -0.474 2.877 0.00 0.00 +0.157 C BRANCH 28 29 ATOM 29 C LIG 1 -7.795 -1.491 3.975 0.00 0.00 +0.355 C ATOM 30 F LIG 1 -8.847 -2.313 4.220 0.00 0.00 -0.208 F ATOM 31 F LIG 1 -7.561 -0.827 5.139 0.00 0.00 -0.208 F ENDBRANCH 28 29 ENDBRANCH 14 28 ENDBRANCH 8 13 BRANCH 7 33 ATOM 32 C LIG 1 -6.095 3.769 1.287 0.00 0.00 +0.277 C ATOM 33 O LIG 1 -6.649 2.479 1.067 0.00 0.00 -0.495 OA ENDBRANCH 7 33 ENDBRANCH 1 11 BRANCH 4 34 ATOM 34 C LIG 1 2.066 0.944 -0.757 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 2.836 2.206 -0.755 0.00 0.00 -0.299 NA ATOM 36 C LIG 1 4.054 2.057 -1.605 0.00 0.00 +0.110 C ATOM 37 C LIG 1 5.419 1.919 -0.868 0.00 0.00 +0.125 C ATOM 38 N LIG 1 5.255 1.127 0.368 0.00 0.00 -0.318 N ATOM 39 C LIG 1 6.444 0.582 0.874 0.00 0.00 +0.073 A ATOM 40 C LIG 1 7.642 0.619 0.114 0.00 0.00 +0.147 A ATOM 41 O LIG 1 7.735 1.169 -1.142 0.00 0.00 -0.488 OA ATOM 42 C LIG 1 8.810 0.103 0.646 0.00 0.00 +0.025 A ATOM 43 C LIG 1 10.182 0.064 0.068 0.00 0.00 +0.148 C ATOM 44 N LIG 1 10.933 -0.657 1.093 0.00 0.00 -0.281 N ATOM 45 C LIG 1 10.153 -0.973 2.192 0.00 0.00 +0.248 C ATOM 46 O LIG 1 10.490 -1.546 3.210 0.00 0.00 -0.270 OA ATOM 47 C LIG 1 8.799 -0.496 1.899 0.00 0.00 +0.045 A ATOM 48 C LIG 1 7.656 -0.602 2.662 0.00 0.00 +0.015 A ATOM 49 C LIG 1 6.478 -0.059 2.137 0.00 0.00 +0.027 A ATOM 50 C LIG 1 4.247 1.647 1.309 0.00 0.00 +0.121 C ATOM 51 C LIG 1 6.453 1.254 -1.780 0.00 0.00 +0.252 C ATOM 52 C LIG 1 3.250 2.608 0.609 0.00 0.00 +0.103 C BRANCH 44 53 ATOM 53 C LIG 1 12.356 -0.985 1.006 0.00 0.00 +0.163 C ATOM 54 C LIG 1 13.103 -0.170 -0.056 0.00 0.00 +0.240 C ATOM 55 O LIG 1 13.306 1.039 0.052 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 13.419 -0.821 -1.225 0.00 0.00 -0.255 N ATOM 57 H LIG 1 13.863 -0.254 -1.935 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 12.983 -2.054 -1.640 0.00 0.00 +0.219 C ATOM 59 O LIG 1 13.148 -2.421 -2.800 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 12.232 -2.887 -0.632 0.00 0.00 +0.098 C ATOM 61 C LIG 1 12.592 -2.484 0.788 0.00 0.00 +0.041 C ENDBRANCH 44 53 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 8