REMARK Name = BDB048666 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.176 1.831 -0.014 0.00 0.00 +0.125 A ATOM 2 C LIG 1 -0.234 1.364 -0.947 0.00 0.00 +0.012 A ATOM 3 C LIG 1 -0.596 0.345 -1.846 0.00 0.00 +0.012 A ATOM 4 C LIG 1 -1.877 -0.216 -1.834 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -2.811 0.275 -0.919 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -2.464 1.290 -0.020 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -0.731 2.800 0.844 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 -1.589 3.266 1.884 0.00 0.00 +0.229 C BRANCH 8 9 ATOM 9 C LIG 1 -2.485 4.412 1.412 0.00 0.00 +0.041 C BRANCH 9 11 ATOM 10 C LIG 1 -2.581 6.750 0.473 0.00 0.00 +0.004 C ATOM 11 C LIG 1 -1.675 5.604 0.895 0.00 0.00 -0.000 C ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 12 ATOM 12 C LIG 1 1.192 1.862 -0.958 0.00 0.00 +0.143 C BRANCH 12 13 ATOM 13 N LIG 1 2.019 1.042 -0.100 0.00 0.00 -0.307 N ATOM 14 H LIG 1 1.861 1.143 0.896 0.00 0.00 +0.149 HD ATOM 15 C LIG 1 2.674 -0.074 -0.568 0.00 0.00 +0.247 C ATOM 16 O LIG 1 2.761 -0.347 -1.762 0.00 0.00 -0.270 OA BRANCH 15 17 ATOM 17 C LIG 1 3.284 -0.988 0.440 0.00 0.00 +0.072 A ATOM 18 C LIG 1 3.206 -0.772 1.816 0.00 0.00 +0.136 A ATOM 19 F LIG 1 2.570 0.298 2.318 0.00 0.00 -0.205 F ATOM 20 C LIG 1 3.787 -1.662 2.720 0.00 0.00 +0.051 A ATOM 21 C LIG 1 4.461 -2.804 2.262 0.00 0.00 +0.058 A ATOM 22 C LIG 1 4.550 -3.022 0.879 0.00 0.00 +0.013 A ATOM 23 C LIG 1 3.964 -2.125 -0.022 0.00 0.00 +0.016 A BRANCH 21 24 ATOM 24 C LIG 1 5.110 -3.754 3.238 0.00 0.00 +0.418 C ATOM 25 F LIG 1 5.192 -5.029 2.768 0.00 0.00 -0.166 F ATOM 26 F LIG 1 6.382 -3.384 3.547 0.00 0.00 -0.166 F ATOM 27 F LIG 1 4.443 -3.835 4.423 0.00 0.00 -0.166 F ENDBRANCH 21 24 ENDBRANCH 15 17 ENDBRANCH 12 13 ENDBRANCH 2 12 BRANCH 4 28 ATOM 28 C LIG 1 -2.218 -1.350 -2.769 0.00 0.00 +0.049 C BRANCH 28 29 ATOM 29 C LIG 1 -2.043 -2.768 -2.191 0.00 0.00 +0.102 C BRANCH 29 30 ATOM 30 C LIG 1 -3.107 -3.041 -1.138 0.00 0.00 +0.308 C ATOM 31 O LIG 1 -2.925 -3.048 0.069 0.00 0.00 -0.251 OA BRANCH 30 32 ATOM 32 O LIG 1 -4.327 -3.287 -1.673 0.00 0.00 -0.480 OA ATOM 33 H LIG 1 -4.350 -3.281 -2.648 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 29 30 BRANCH 29 34 ATOM 34 C LIG 1 -0.622 -3.031 -1.657 0.00 0.00 +0.011 C ATOM 35 C LIG 1 -0.351 -4.511 -1.412 0.00 0.00 +0.004 C ENDBRANCH 29 34 ENDBRANCH 28 29 ENDBRANCH 4 28 TORSDOF 13