REMARK Name = BDB061836 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.553 2.291 -3.415 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 0.459 1.615 -2.397 0.00 0.00 +0.244 C ATOM 3 N LIG 1 -0.747 1.306 -1.800 0.00 0.00 -0.307 N ATOM 4 H LIG 1 -0.760 0.496 -1.192 0.00 0.00 +0.149 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.673 1.040 -1.756 0.00 0.00 +0.037 A ATOM 6 C LIG 1 2.785 0.772 -2.569 0.00 0.00 +0.023 A ATOM 7 C LIG 1 3.946 0.220 -1.995 0.00 0.00 +0.001 A ATOM 8 C LIG 1 5.208 -0.168 -2.522 0.00 0.00 +0.027 A ATOM 9 C LIG 1 5.968 -0.646 -1.482 0.00 0.00 +0.087 A ATOM 10 N LIG 1 5.213 -0.577 -0.337 0.00 0.00 -0.342 N ATOM 11 C LIG 1 3.971 -0.038 -0.621 0.00 0.00 +0.049 A ATOM 12 C LIG 1 2.872 0.243 0.207 0.00 0.00 +0.027 A ATOM 13 C LIG 1 1.726 0.788 -0.381 0.00 0.00 +0.015 A BRANCH 10 14 ATOM 14 C LIG 1 5.694 -0.966 0.987 0.00 0.00 +0.157 C BRANCH 14 15 ATOM 15 C LIG 1 5.055 -2.237 1.492 0.00 0.00 -0.025 A ATOM 16 C LIG 1 5.058 -3.412 0.725 0.00 0.00 +0.043 A ATOM 17 C LIG 1 4.481 -4.575 1.226 0.00 0.00 +0.124 A ATOM 18 F LIG 1 4.487 -5.687 0.479 0.00 0.00 -0.205 F ATOM 19 C LIG 1 3.904 -4.604 2.489 0.00 0.00 +0.038 A ATOM 20 C LIG 1 3.906 -3.450 3.269 0.00 0.00 +0.003 A ATOM 21 C LIG 1 4.483 -2.275 2.776 0.00 0.00 +0.005 A ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 2 5 BRANCH 3 22 ATOM 22 C LIG 1 -1.982 1.673 -2.451 0.00 0.00 +0.140 C BRANCH 22 23 ATOM 23 C LIG 1 -3.144 1.623 -1.485 0.00 0.00 -0.019 A ATOM 24 C LIG 1 -3.756 0.413 -1.093 0.00 0.00 +0.061 A ATOM 25 C LIG 1 -4.837 0.452 -0.187 0.00 0.00 +0.036 A ATOM 26 C LIG 1 -5.307 1.659 0.345 0.00 0.00 +0.034 A ATOM 27 C LIG 1 -4.685 2.844 -0.035 0.00 0.00 +0.023 A ATOM 28 C LIG 1 -3.615 2.826 -0.937 0.00 0.00 +0.007 A BRANCH 24 29 ATOM 29 C LIG 1 -3.269 -0.923 -1.610 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -3.948 -1.985 -1.091 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -3.376 -1.040 -2.960 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -1.958 -1.143 -1.307 0.00 0.00 -0.166 F ENDBRANCH 24 29 BRANCH 26 33 ATOM 33 N LIG 1 -6.392 1.587 1.240 0.00 0.00 -0.278 N ATOM 34 H LIG 1 -6.771 0.660 1.423 0.00 0.00 +0.155 HD ATOM 35 C LIG 1 -7.024 2.638 1.912 0.00 0.00 +0.321 C ATOM 36 O LIG 1 -6.708 3.824 1.830 0.00 0.00 -0.266 OA BRANCH 35 37 ATOM 37 C LIG 1 -8.185 2.151 2.804 0.00 0.00 +0.470 C ATOM 38 F LIG 1 -8.386 0.804 2.673 0.00 0.00 -0.162 F ATOM 39 F LIG 1 -9.370 2.744 2.499 0.00 0.00 -0.162 F ATOM 40 F LIG 1 -7.957 2.371 4.127 0.00 0.00 -0.162 F ENDBRANCH 35 37 ENDBRANCH 26 33 ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 8