REMARK Name = BDB030946 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.011 -0.171 -2.233 0.00 0.00 +0.090 A ATOM 2 C LIG 1 0.553 -1.006 -3.183 0.00 0.00 +0.099 A ATOM 3 C LIG 1 1.908 -1.204 -3.057 0.00 0.00 +0.129 A ATOM 4 N LIG 1 2.664 -0.652 -2.089 0.00 0.00 -0.222 NA ATOM 5 C LIG 1 2.046 0.138 -1.206 0.00 0.00 +0.216 A ATOM 6 N LIG 1 0.737 0.391 -1.238 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -4.640 -0.165 0.508 0.00 0.00 +0.080 A ATOM 8 C LIG 1 -4.705 0.480 -0.743 0.00 0.00 +0.172 A ATOM 9 C LIG 1 -3.559 0.509 -1.554 0.00 0.00 +0.091 A ATOM 10 C LIG 1 -2.342 -0.029 -1.135 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -1.400 0.175 -2.190 0.00 0.00 +0.026 A ATOM 12 C LIG 1 -2.058 0.844 -3.203 0.00 0.00 +0.093 A ATOM 13 C LIG 1 -2.278 -0.627 0.141 0.00 0.00 +0.013 A ATOM 14 N LIG 1 -3.363 1.011 -2.821 0.00 0.00 -0.357 N ATOM 15 H LIG 1 -4.081 1.471 -3.370 0.00 0.00 +0.165 HD ATOM 16 C LIG 1 -3.428 -0.696 0.944 0.00 0.00 +0.028 A BRANCH 7 18 ATOM 17 C LIG 1 -6.038 -0.769 2.492 0.00 0.00 +0.404 C ATOM 18 N LIG 1 -5.830 -0.231 1.256 0.00 0.00 -0.248 N ATOM 19 H LIG 1 -6.668 0.129 0.815 0.00 0.00 +0.158 HD ATOM 20 O LIG 1 -5.217 -1.282 3.236 0.00 0.00 -0.226 OA BRANCH 17 22 ATOM 21 C LIG 1 -7.723 -1.166 4.067 0.00 0.00 +0.282 C ATOM 22 O LIG 1 -7.358 -0.637 2.791 0.00 0.00 -0.453 OA ENDBRANCH 17 22 ENDBRANCH 7 18 BRANCH 8 23 ATOM 23 O LIG 1 -5.914 1.008 -1.149 0.00 0.00 -0.430 OA BRANCH 23 24 ATOM 24 C LIG 1 -5.830 2.426 -1.205 0.00 0.00 +0.541 C ATOM 25 F LIG 1 -5.454 2.777 -2.462 0.00 0.00 -0.166 F ATOM 26 F LIG 1 -7.088 2.905 -1.031 0.00 0.00 -0.166 F ENDBRANCH 23 24 ENDBRANCH 8 23 ENDBRANCH 1 11 BRANCH 2 27 ATOM 27 C LIG 1 -0.218 -1.659 -4.268 0.00 0.00 +0.421 C ATOM 28 F LIG 1 -1.355 -2.276 -3.844 0.00 0.00 -0.166 F ATOM 29 F LIG 1 -0.593 -0.795 -5.252 0.00 0.00 -0.166 F ATOM 30 F LIG 1 0.495 -2.634 -4.907 0.00 0.00 -0.166 F ENDBRANCH 2 27 BRANCH 5 31 ATOM 31 N LIG 1 2.745 0.754 -0.180 0.00 0.00 -0.309 N ATOM 32 H LIG 1 2.031 1.047 0.479 0.00 0.00 +0.149 HD BRANCH 31 33 ATOM 33 C LIG 1 3.851 -0.018 0.392 0.00 0.00 +0.087 C ATOM 34 C LIG 1 3.989 0.318 1.901 0.00 0.00 +0.103 C ATOM 35 N LIG 1 5.126 -0.366 2.527 0.00 0.00 -0.309 NA ATOM 36 H LIG 1 5.181 -0.093 3.508 0.00 0.00 +0.123 HD ATOM 37 C LIG 1 6.384 -0.062 1.816 0.00 0.00 +0.019 C ATOM 38 C LIG 1 7.221 1.099 2.298 0.00 0.00 +0.024 C ATOM 39 C LIG 1 7.678 -0.309 2.550 0.00 0.00 +0.024 C ATOM 40 C LIG 1 6.354 -0.363 0.331 0.00 0.00 +0.024 C ATOM 41 C LIG 1 5.165 0.334 -0.330 0.00 0.00 +0.025 C ENDBRANCH 31 33 ENDBRANCH 5 31 TORSDOF 8