REMARK Name = BDB052685 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.837 1.760 0.107 0.00 0.00 +0.125 A ATOM 2 C LIG 1 -1.104 1.028 -0.835 0.00 0.00 +0.012 A ATOM 3 C LIG 1 -1.395 -0.341 -0.984 0.00 0.00 +0.017 A ATOM 4 C LIG 1 -2.383 -0.971 -0.207 0.00 0.00 -0.015 A ATOM 5 C LIG 1 -3.106 -0.204 0.717 0.00 0.00 +0.012 A ATOM 6 C LIG 1 -2.842 1.157 0.866 0.00 0.00 +0.046 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -2.649 -2.411 -0.360 0.00 0.00 +0.007 A ATOM 8 C LIG 1 -3.648 -2.900 -1.245 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -4.482 -1.954 -2.078 0.00 0.00 +0.045 C ATOM 10 C LIG 1 -3.857 -4.295 -1.330 0.00 0.00 +0.080 A ATOM 11 C LIG 1 -3.058 -5.124 -0.550 0.00 0.00 +0.126 A ATOM 12 N LIG 1 -2.094 -4.689 0.292 0.00 0.00 -0.259 NA ATOM 13 C LIG 1 -1.902 -3.351 0.382 0.00 0.00 +0.046 A ATOM 14 C LIG 1 -0.821 -2.925 1.339 0.00 0.00 +0.066 C BRANCH 10 15 ATOM 15 C LIG 1 -4.893 -4.907 -2.207 0.00 0.00 +0.339 C ATOM 16 O LIG 1 -5.720 -4.330 -2.886 0.00 0.00 -0.245 OA BRANCH 15 17 ATOM 17 O LIG 1 -4.850 -6.252 -2.202 0.00 0.00 -0.477 OA ATOM 18 H LIG 1 -5.574 -6.513 -2.810 0.00 0.00 +0.295 HD ENDBRANCH 15 17 ENDBRANCH 10 15 ENDBRANCH 4 7 BRANCH 1 19 ATOM 19 O LIG 1 -1.616 3.105 0.246 0.00 0.00 -0.492 OA BRANCH 19 20 ATOM 20 C LIG 1 -0.877 3.370 1.448 0.00 0.00 +0.229 C BRANCH 20 21 ATOM 21 C LIG 1 -0.233 4.745 1.307 0.00 0.00 +0.041 C BRANCH 21 23 ATOM 22 C LIG 1 1.241 6.476 2.389 0.00 0.00 +0.004 C ATOM 23 C LIG 1 0.591 5.110 2.539 0.00 0.00 -0.000 C ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 1 19 BRANCH 2 24 ATOM 24 C LIG 1 -0.044 1.677 -1.691 0.00 0.00 +0.143 C BRANCH 24 25 ATOM 25 N LIG 1 1.222 0.977 -1.605 0.00 0.00 -0.307 N ATOM 26 H LIG 1 1.333 0.139 -2.163 0.00 0.00 +0.149 HD ATOM 27 C LIG 1 2.180 1.300 -0.672 0.00 0.00 +0.247 C ATOM 28 O LIG 1 2.084 2.261 0.086 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 3.385 0.426 -0.597 0.00 0.00 +0.072 A ATOM 30 C LIG 1 3.539 -0.731 -1.362 0.00 0.00 +0.136 A ATOM 31 F LIG 1 2.589 -1.126 -2.223 0.00 0.00 -0.205 F ATOM 32 C LIG 1 4.685 -1.520 -1.254 0.00 0.00 +0.051 A ATOM 33 C LIG 1 5.713 -1.165 -0.368 0.00 0.00 +0.058 A ATOM 34 C LIG 1 5.561 -0.007 0.409 0.00 0.00 +0.013 A ATOM 35 C LIG 1 4.410 0.780 0.295 0.00 0.00 +0.016 A BRANCH 33 36 ATOM 36 C LIG 1 6.944 -2.032 -0.254 0.00 0.00 +0.418 C ATOM 37 F LIG 1 7.921 -1.492 0.524 0.00 0.00 -0.166 F ATOM 38 F LIG 1 6.666 -3.252 0.282 0.00 0.00 -0.166 F ATOM 39 F LIG 1 7.520 -2.276 -1.464 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 27 29 ENDBRANCH 24 25 ENDBRANCH 2 24 TORSDOF 11