REMARK Name = BDB008322 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.720 -0.406 0.063 0.00 0.00 -0.330 N ATOM 2 C LIG 1 -1.076 0.585 0.933 0.00 0.00 +0.105 C ATOM 3 C LIG 1 0.337 0.153 1.340 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.384 -1.338 1.718 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.217 -2.238 0.618 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -0.854 -1.432 -0.513 0.00 0.00 +0.105 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.183 0.964 -0.300 0.00 0.00 +0.127 A ATOM 8 C LIG 1 -5.912 -0.132 -0.771 0.00 0.00 +0.017 A ATOM 9 C LIG 1 -5.190 -1.330 -0.943 0.00 0.00 +0.011 A ATOM 10 C LIG 1 -3.819 -1.424 -0.659 0.00 0.00 +0.023 A ATOM 11 C LIG 1 -3.076 -0.327 -0.211 0.00 0.00 +0.033 A ATOM 12 C LIG 1 -3.798 0.865 -0.045 0.00 0.00 +0.069 A BRANCH 8 13 ATOM 13 C LIG 1 -7.399 -0.169 -1.157 0.00 0.00 +0.138 C ATOM 14 N LIG 1 -8.108 -1.262 -0.403 0.00 0.00 -0.282 NA ATOM 15 C LIG 1 -8.473 -0.792 0.974 0.00 0.00 +0.059 C ATOM 16 C LIG 1 -8.976 -1.929 1.871 0.00 0.00 +0.024 C ATOM 17 C LIG 1 -9.471 0.406 1.010 0.00 0.00 +0.056 C ATOM 18 C LIG 1 -9.134 1.391 -0.056 0.00 0.00 -0.016 A ATOM 19 C LIG 1 -9.653 2.684 -0.328 0.00 0.00 +0.003 A ATOM 20 C LIG 1 -9.003 3.148 -1.475 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -9.267 4.404 -2.034 0.00 0.00 +0.026 A ATOM 22 C LIG 1 -10.229 5.204 -1.408 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -10.897 4.764 -0.266 0.00 0.00 +0.001 A ATOM 24 N LIG 1 -8.122 2.166 -1.879 0.00 0.00 -0.356 N ATOM 25 H LIG 1 -7.485 2.245 -2.661 0.00 0.00 +0.166 HD ATOM 26 C LIG 1 -10.618 3.508 0.285 0.00 0.00 +0.010 A ATOM 27 C LIG 1 -8.195 1.099 -1.026 0.00 0.00 +0.042 A BRANCH 14 28 ATOM 28 C LIG 1 -9.263 -1.817 -1.158 0.00 0.00 +0.157 C BRANCH 28 29 ATOM 29 C LIG 1 -8.994 -2.402 -2.560 0.00 0.00 +0.355 C ATOM 30 F LIG 1 -7.836 -3.107 -2.587 0.00 0.00 -0.208 F ATOM 31 F LIG 1 -8.883 -1.415 -3.485 0.00 0.00 -0.208 F ENDBRANCH 28 29 ENDBRANCH 14 28 ENDBRANCH 8 13 BRANCH 7 33 ATOM 32 C LIG 1 -5.923 2.505 1.248 0.00 0.00 +0.277 C ATOM 33 O LIG 1 -5.761 2.196 -0.138 0.00 0.00 -0.495 OA ENDBRANCH 7 33 ENDBRANCH 1 11 BRANCH 4 34 ATOM 34 C LIG 1 1.782 -1.781 2.212 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 2.939 -1.357 1.406 0.00 0.00 -0.302 NA ATOM 36 C LIG 1 4.203 -1.449 2.153 0.00 0.00 +0.085 C ATOM 37 C LIG 1 5.106 -2.600 1.710 0.00 0.00 +0.030 C ATOM 38 C LIG 1 5.456 -2.511 0.215 0.00 0.00 +0.036 C ATOM 39 C LIG 1 6.795 -1.911 -0.103 0.00 0.00 +0.004 A ATOM 40 C LIG 1 7.426 -2.701 -1.076 0.00 0.00 +0.125 A ATOM 41 C LIG 1 8.637 -2.364 -1.645 0.00 0.00 +0.059 A ATOM 42 C LIG 1 9.201 -1.194 -1.173 0.00 0.00 +0.045 A ATOM 43 C LIG 1 10.456 -0.550 -1.575 0.00 0.00 +0.248 C ATOM 44 O LIG 1 11.218 -0.976 -2.421 0.00 0.00 -0.270 OA ATOM 45 N LIG 1 10.584 0.602 -0.811 0.00 0.00 -0.282 N ATOM 46 C LIG 1 9.446 0.811 0.073 0.00 0.00 +0.144 C ATOM 47 C LIG 1 8.598 -0.390 -0.193 0.00 0.00 -0.017 A ATOM 48 O LIG 1 6.703 -3.814 -1.426 0.00 0.00 -0.491 OA ATOM 49 C LIG 1 7.374 -0.735 0.360 0.00 0.00 +0.013 A ATOM 50 C LIG 1 5.731 -3.922 -0.360 0.00 0.00 +0.240 C ATOM 51 C LIG 1 4.360 -1.776 -0.584 0.00 0.00 +0.030 C ATOM 52 C LIG 1 2.995 -1.965 0.072 0.00 0.00 +0.085 C BRANCH 45 53 ATOM 53 C LIG 1 11.627 1.597 -1.057 0.00 0.00 +0.163 C ATOM 54 C LIG 1 11.039 2.974 -1.397 0.00 0.00 +0.240 C ATOM 55 O LIG 1 10.126 3.143 -2.203 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 11.540 4.041 -0.695 0.00 0.00 -0.255 N ATOM 57 H LIG 1 11.137 4.932 -0.952 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 11.911 3.981 0.621 0.00 0.00 +0.219 C ATOM 59 O LIG 1 11.866 4.981 1.333 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 12.257 2.619 1.171 0.00 0.00 +0.098 C ATOM 61 C LIG 1 12.665 1.660 0.066 0.00 0.00 +0.041 C ENDBRANCH 45 53 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 8