REMARK Name = BDB008723 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.663 -0.801 -1.846 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.297 -0.657 -2.078 0.00 0.00 +0.129 A ATOM 3 C LIG 1 0.183 -0.591 -3.373 0.00 0.00 +0.184 A ATOM 4 N LIG 1 1.531 -0.411 -3.398 0.00 0.00 -0.206 NA ATOM 5 C LIG 1 1.930 -0.378 -2.136 0.00 0.00 +0.162 A ATOM 6 N LIG 1 -0.579 -0.691 -4.471 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -1.866 -0.880 -4.171 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.842 -0.593 -1.297 0.00 0.00 -0.314 N ATOM 9 N LIG 1 -2.441 -0.945 -2.939 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.327 -0.152 -1.733 0.00 0.00 +0.106 A ATOM 11 N LIG 1 3.550 0.153 -0.434 0.00 0.00 -0.248 NA ATOM 12 C LIG 1 4.831 0.402 -0.061 0.00 0.00 +0.157 A ATOM 13 C LIG 1 5.921 0.339 -0.920 0.00 0.00 +0.145 A ATOM 14 C LIG 1 5.661 0.042 -2.254 0.00 0.00 +0.049 A ATOM 15 C LIG 1 4.354 -0.206 -2.670 0.00 0.00 +0.035 A BRANCH 13 16 ATOM 16 O LIG 1 7.229 0.559 -0.609 0.00 0.00 -0.433 OA BRANCH 16 17 ATOM 17 C LIG 1 7.565 0.485 0.768 0.00 0.00 +0.541 C ATOM 18 F LIG 1 7.068 1.573 1.405 0.00 0.00 -0.166 F ATOM 19 F LIG 1 8.915 0.559 0.861 0.00 0.00 -0.166 F ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 10 BRANCH 1 20 ATOM 20 N LIG 1 -2.224 -0.803 -0.577 0.00 0.00 -0.324 N ATOM 21 H LIG 1 -1.756 -0.162 0.058 0.00 0.00 +0.148 HD BRANCH 20 23 ATOM 22 C LIG 1 -4.241 0.603 -0.692 0.00 0.00 +0.028 C ATOM 23 C LIG 1 -3.683 -0.801 -0.444 0.00 0.00 +0.072 C BRANCH 23 24 ATOM 24 C LIG 1 -4.121 -1.272 0.950 0.00 0.00 +0.009 C ATOM 25 C LIG 1 -3.443 -2.533 1.559 0.00 0.00 +0.005 C ATOM 26 C LIG 1 -3.615 -1.872 2.942 0.00 0.00 +0.001 C ATOM 27 C LIG 1 -3.644 -0.511 2.219 0.00 0.00 +0.005 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 1 20 BRANCH 7 28 ATOM 28 C LIG 1 -2.838 -1.038 -5.310 0.00 0.00 +0.375 C ATOM 29 O LIG 1 -2.576 -1.004 -6.499 0.00 0.00 -0.242 OA BRANCH 28 30 ATOM 30 O LIG 1 -4.102 -1.227 -4.830 0.00 0.00 -0.475 OA ATOM 31 H LIG 1 -4.076 -1.230 -3.845 0.00 0.00 +0.296 HD ENDBRANCH 28 30 ENDBRANCH 7 28 BRANCH 8 32 ATOM 32 C LIG 1 0.896 -0.897 0.130 0.00 0.00 +0.159 C BRANCH 32 33 ATOM 33 C LIG 1 0.597 0.272 1.045 0.00 0.00 -0.028 A ATOM 34 C LIG 1 0.667 1.613 0.643 0.00 0.00 +0.006 A ATOM 35 C LIG 1 0.385 2.645 1.544 0.00 0.00 +0.013 A ATOM 36 C LIG 1 0.045 2.364 2.873 0.00 0.00 +0.055 A ATOM 37 C LIG 1 -0.012 1.025 3.283 0.00 0.00 +0.013 A ATOM 38 C LIG 1 0.267 -0.005 2.382 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 -0.281 3.473 3.843 0.00 0.00 +0.417 C ATOM 40 F LIG 1 -1.624 3.640 3.998 0.00 0.00 -0.166 F ATOM 41 F LIG 1 0.206 4.686 3.463 0.00 0.00 -0.166 F ATOM 42 F LIG 1 0.213 3.246 5.092 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 8 32 TORSDOF 11