REMARK Name = BDB025005 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.667 0.230 1.238 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.478 0.924 0.950 0.00 0.00 -0.234 N ATOM 3 C LIG 1 4.537 2.389 0.760 0.00 0.00 +0.082 C ATOM 4 C LIG 1 4.859 2.741 -0.698 0.00 0.00 +0.028 C ATOM 5 C LIG 1 3.280 3.083 1.275 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.054 2.558 0.566 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.025 1.056 0.569 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.792 0.398 0.350 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -0.438 0.948 0.126 0.00 0.00 -0.231 NA ATOM 10 C LIG 1 -1.289 -0.045 -0.078 0.00 0.00 +0.121 A ATOM 11 N LIG 1 -0.635 -1.258 0.125 0.00 0.00 -0.324 N ATOM 12 C LIG 1 0.710 -0.982 0.331 0.00 0.00 +0.069 A ATOM 13 C LIG 1 1.842 -1.776 0.504 0.00 0.00 +0.030 A ATOM 14 C LIG 1 3.068 -1.123 0.706 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.197 0.275 0.749 0.00 0.00 +0.045 A ATOM 16 O LIG 1 5.778 -0.961 1.507 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.212 -2.599 0.171 0.00 0.00 +0.089 C ATOM 18 C LIG 1 -1.030 -3.289 1.532 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -1.810 -4.606 1.605 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -1.751 -5.441 0.314 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -0.658 -4.971 -0.648 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -0.767 -3.485 -1.008 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 -3.089 -5.446 -0.398 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -3.866 -4.511 -0.490 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -3.353 -6.624 -0.994 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -4.224 -6.495 -1.425 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 10 27 ATOM 27 C LIG 1 -2.766 0.199 -0.459 0.00 0.00 +0.048 C ATOM 28 C LIG 1 -3.223 -0.675 -1.653 0.00 0.00 +0.024 C ATOM 29 C LIG 1 -3.652 -0.127 0.767 0.00 0.00 +0.024 C BRANCH 27 30 ATOM 30 C LIG 1 -2.954 1.678 -0.927 0.00 0.00 -0.032 A ATOM 31 C LIG 1 -2.264 2.143 -2.066 0.00 0.00 +0.046 A ATOM 32 C LIG 1 -2.412 3.454 -2.515 0.00 0.00 +0.165 A ATOM 33 F LIG 1 -1.730 3.837 -3.607 0.00 0.00 -0.202 F ATOM 34 C LIG 1 -3.244 4.359 -1.856 0.00 0.00 +0.155 A ATOM 35 C LIG 1 -3.929 3.922 -0.724 0.00 0.00 +0.049 A ATOM 36 C LIG 1 -3.784 2.601 -0.266 0.00 0.00 +0.008 A BRANCH 34 37 ATOM 37 O LIG 1 -3.310 5.615 -2.395 0.00 0.00 -0.492 OA ATOM 38 C LIG 1 -4.111 6.571 -1.714 0.00 0.00 +0.277 C ENDBRANCH 34 37 ENDBRANCH 27 30 ENDBRANCH 10 27 BRANCH 1 40 ATOM 39 C LIG 1 8.004 0.397 1.492 0.00 0.00 +0.282 C ATOM 40 O LIG 1 6.765 1.048 1.204 0.00 0.00 -0.453 OA ENDBRANCH 1 40 TORSDOF 7