REMARK Name = BDB005085 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.545 1.467 -1.966 0.00 0.00 -0.026 A ATOM 2 C LIG 1 0.605 0.924 -1.354 0.00 0.00 +0.031 A ATOM 3 C LIG 1 1.724 1.717 -1.094 0.00 0.00 +0.070 A ATOM 4 C LIG 1 1.687 3.066 -1.463 0.00 0.00 +0.145 A ATOM 5 F LIG 1 2.757 3.843 -1.231 0.00 0.00 -0.204 F ATOM 6 C LIG 1 0.564 3.627 -2.061 0.00 0.00 +0.040 A ATOM 7 C LIG 1 -0.552 2.830 -2.306 0.00 0.00 +0.008 A ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 2.909 1.248 -0.484 0.00 0.00 -0.279 N ATOM 9 H LIG 1 3.624 1.958 -0.364 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 3.141 -0.006 0.046 0.00 0.00 +0.248 C ATOM 11 O LIG 1 2.330 -0.920 0.138 0.00 0.00 -0.270 OA BRANCH 10 12 ATOM 12 C LIG 1 4.513 -0.219 0.589 0.00 0.00 +0.037 A ATOM 13 C LIG 1 4.673 -1.065 1.691 0.00 0.00 +0.016 A ATOM 14 C LIG 1 5.945 -1.289 2.223 0.00 0.00 +0.047 A ATOM 15 C LIG 1 7.073 -0.684 1.661 0.00 0.00 +0.130 A ATOM 16 C LIG 1 6.916 0.146 0.549 0.00 0.00 +0.047 A ATOM 17 C LIG 1 5.642 0.375 0.011 0.00 0.00 +0.016 A BRANCH 15 18 ATOM 18 O LIG 1 8.248 -0.993 2.284 0.00 0.00 -0.406 OA BRANCH 18 19 ATOM 19 C LIG 1 9.439 -0.414 1.780 0.00 0.00 +0.575 C ATOM 20 F LIG 1 9.389 0.934 1.842 0.00 0.00 -0.133 F ATOM 21 F LIG 1 10.479 -0.832 2.535 0.00 0.00 -0.133 F ATOM 22 F LIG 1 9.664 -0.797 0.505 0.00 0.00 -0.133 F ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 10 12 ENDBRANCH 3 8 BRANCH 1 24 ATOM 23 C LIG 1 -1.441 -0.624 -3.069 0.00 0.00 +0.033 C ATOM 24 C LIG 1 -1.783 0.613 -2.231 0.00 0.00 +0.099 C BRANCH 24 25 ATOM 25 N LIG 1 -2.346 0.243 -0.931 0.00 0.00 -0.322 N ATOM 26 H LIG 1 -1.766 -0.444 -0.459 0.00 0.00 +0.148 HD BRANCH 25 27 ATOM 27 C LIG 1 -3.696 -0.148 -0.881 0.00 0.00 +0.130 A ATOM 28 C LIG 1 -4.269 -0.507 0.358 0.00 0.00 +0.041 A ATOM 29 C LIG 1 -5.623 -0.896 0.340 0.00 0.00 +0.088 A ATOM 30 C LIG 1 -6.210 -1.276 1.566 0.00 0.00 +0.063 A ATOM 31 C LIG 1 -5.476 -1.254 2.768 0.00 0.00 +0.015 A ATOM 32 C LIG 1 -4.150 -0.853 2.778 0.00 0.00 +0.002 A ATOM 33 N LIG 1 -6.318 -0.894 -0.821 0.00 0.00 -0.235 NA ATOM 34 C LIG 1 -5.683 -0.501 -1.931 0.00 0.00 +0.223 A ATOM 35 C LIG 1 -3.553 -0.480 1.582 0.00 0.00 +0.013 A ATOM 36 N LIG 1 -4.410 -0.124 -2.016 0.00 0.00 -0.220 NA BRANCH 30 37 ATOM 37 C LIG 1 -7.634 -1.720 1.692 0.00 0.00 +0.244 C ATOM 38 O LIG 1 -8.121 -2.020 2.777 0.00 0.00 -0.270 OA ATOM 39 N LIG 1 -8.397 -1.790 0.564 0.00 0.00 -0.325 N ATOM 40 H LIG 1 -9.365 -2.064 0.643 0.00 0.00 +0.145 HD ATOM 41 H LIG 1 -8.019 -1.514 -0.338 0.00 0.00 +0.145 HD ENDBRANCH 30 37 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 8