REMARK Name = BDB061629 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.604 -0.568 -0.463 0.00 0.00 +0.164 A ATOM 2 C LIG 1 2.719 -1.612 -0.147 0.00 0.00 +0.172 A ATOM 3 C LIG 1 1.623 -1.843 -0.982 0.00 0.00 +0.055 A ATOM 4 C LIG 1 1.420 -1.061 -2.134 0.00 0.00 -0.022 A ATOM 5 C LIG 1 2.322 -0.033 -2.434 0.00 0.00 +0.009 A ATOM 6 C LIG 1 3.420 0.206 -1.609 0.00 0.00 +0.050 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 4.695 -0.382 0.348 0.00 0.00 -0.471 OA BRANCH 7 9 ATOM 8 C LIG 1 3.395 1.439 1.512 0.00 0.00 +0.067 C ATOM 9 C LIG 1 4.753 0.854 1.097 0.00 0.00 +0.200 C ATOM 10 C LIG 1 5.546 0.513 2.367 0.00 0.00 +0.067 C BRANCH 9 11 ATOM 11 C LIG 1 5.589 1.884 0.321 0.00 0.00 +0.348 C ATOM 12 O LIG 1 5.542 3.095 0.480 0.00 0.00 -0.247 OA BRANCH 11 13 ATOM 13 O LIG 1 6.438 1.304 -0.568 0.00 0.00 -0.478 OA ATOM 14 H LIG 1 6.313 0.329 -0.567 0.00 0.00 +0.295 HD ENDBRANCH 11 13 ENDBRANCH 9 11 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 15 ATOM 15 O LIG 1 3.019 -2.310 0.991 0.00 0.00 -0.402 OA BRANCH 15 16 ATOM 16 C LIG 1 2.151 -3.357 1.382 0.00 0.00 +0.575 C ATOM 17 F LIG 1 2.087 -4.317 0.435 0.00 0.00 -0.133 F ATOM 18 F LIG 1 0.913 -2.889 1.643 0.00 0.00 -0.133 F ATOM 19 F LIG 1 2.634 -3.916 2.514 0.00 0.00 -0.133 F ENDBRANCH 15 16 ENDBRANCH 2 15 BRANCH 4 20 ATOM 20 C LIG 1 0.216 -1.297 -3.017 0.00 0.00 +0.184 C BRANCH 20 21 ATOM 21 N LIG 1 -0.927 -0.534 -2.579 0.00 0.00 -0.208 N ATOM 22 C LIG 1 -1.869 -0.948 -1.629 0.00 0.00 +0.351 A ATOM 23 O LIG 1 -1.896 -2.054 -1.109 0.00 0.00 -0.244 OA ATOM 24 N LIG 1 -2.694 0.148 -1.434 0.00 0.00 -0.250 N ATOM 25 C LIG 1 -2.178 1.108 -2.236 0.00 0.00 +0.230 A ATOM 26 N LIG 1 -1.135 0.775 -2.930 0.00 0.00 -0.157 NA BRANCH 24 27 ATOM 27 C LIG 1 -3.813 0.254 -0.572 0.00 0.00 +0.053 A ATOM 28 C LIG 1 -4.549 1.446 -0.474 0.00 0.00 +0.030 A ATOM 29 C LIG 1 -5.661 1.559 0.378 0.00 0.00 +0.048 A ATOM 30 C LIG 1 -6.065 0.479 1.156 0.00 0.00 +0.130 A ATOM 31 C LIG 1 -5.345 -0.710 1.069 0.00 0.00 +0.048 A ATOM 32 C LIG 1 -4.236 -0.822 0.219 0.00 0.00 +0.030 A BRANCH 30 33 ATOM 33 O LIG 1 -7.118 0.445 2.022 0.00 0.00 -0.406 OA BRANCH 33 34 ATOM 34 C LIG 1 -7.898 1.619 2.163 0.00 0.00 +0.575 C ATOM 35 F LIG 1 -7.151 2.647 2.621 0.00 0.00 -0.133 F ATOM 36 F LIG 1 -8.882 1.383 3.058 0.00 0.00 -0.133 F ATOM 37 F LIG 1 -8.471 1.967 0.991 0.00 0.00 -0.133 F ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 24 27 ENDBRANCH 20 21 ENDBRANCH 4 20 TORSDOF 11