REMARK Name = BDB040978 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.019 2.557 -0.741 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.098 1.673 -0.870 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.000 0.295 -0.831 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -2.251 -0.179 -1.298 0.00 0.00 +0.083 A ATOM 5 N LIG 1 -3.064 0.851 -1.584 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 0.268 -0.405 -0.499 0.00 0.00 +0.083 C ATOM 7 C LIG 1 1.458 0.500 -0.865 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.462 1.923 -1.006 0.00 0.00 -0.218 N ATOM 9 C LIG 1 1.248 1.995 -0.501 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.209 2.678 -0.126 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.195 -0.809 0.972 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -0.132 0.080 2.013 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.150 -0.351 3.342 0.00 0.00 +0.038 A ATOM 14 C LIG 1 0.173 -1.666 3.645 0.00 0.00 +0.123 A ATOM 15 F LIG 1 0.157 -2.074 4.920 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.520 -2.561 2.644 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.535 -2.133 1.315 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -3.270 2.975 -0.492 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -4.542 3.194 -1.040 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -5.364 4.198 -0.524 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -4.931 4.971 0.553 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -3.683 4.732 1.126 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -2.855 3.730 0.614 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 2.752 0.063 -0.333 0.00 0.00 -0.299 N ATOM 25 H LIG 1 3.207 0.702 0.310 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.330 -1.127 -0.700 0.00 0.00 +0.245 C ATOM 27 O LIG 1 2.771 -1.935 -1.434 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.673 -1.426 -0.131 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.571 -0.418 0.244 0.00 0.00 +0.025 A ATOM 30 C LIG 1 6.830 -0.746 0.779 0.00 0.00 +0.056 A ATOM 31 C LIG 1 7.183 -2.098 0.912 0.00 0.00 +0.012 A ATOM 32 C LIG 1 6.297 -3.104 0.525 0.00 0.00 +0.001 A ATOM 33 C LIG 1 5.048 -2.769 0.002 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 7.802 0.344 1.162 0.00 0.00 +0.417 C ATOM 35 F LIG 1 8.501 0.811 0.092 0.00 0.00 -0.166 F ATOM 36 F LIG 1 7.186 1.429 1.710 0.00 0.00 -0.166 F ATOM 37 F LIG 1 8.731 -0.056 2.073 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 0.576 4.341 -2.353 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -0.055 3.996 -1.008 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -2.683 -1.598 -1.575 0.00 0.00 +0.142 C BRANCH 40 41 ATOM 41 N LIG 1 -3.845 -1.968 -0.747 0.00 0.00 -0.292 NA ATOM 42 C LIG 1 -4.548 -3.149 -1.286 0.00 0.00 +0.113 C ATOM 43 C LIG 1 -3.818 -4.477 -1.032 0.00 0.00 +0.175 C ATOM 44 O LIG 1 -3.568 -4.671 0.365 0.00 0.00 -0.377 OA ATOM 45 C LIG 1 -2.802 -3.583 0.898 0.00 0.00 +0.175 C ATOM 46 C LIG 1 -3.497 -2.230 0.665 0.00 0.00 +0.113 C ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 8