REMARK Name = BDB040109 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.778 -1.099 0.321 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.500 -1.651 0.183 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.893 -2.604 -0.461 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.404 -0.852 1.019 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.767 -0.997 1.197 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.428 -0.081 2.024 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -2.675 0.931 2.668 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -1.284 1.058 2.485 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -0.667 0.144 1.642 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.769 0.025 1.247 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 4.423 -1.349 -0.639 0.00 0.00 -0.032 A ATOM 12 C LIG 1 3.210 -0.964 -0.015 0.00 0.00 +0.028 A ATOM 13 C LIG 1 1.960 -1.522 -0.344 0.00 0.00 +0.037 A ATOM 14 C LIG 1 1.927 -2.488 -1.352 0.00 0.00 +0.023 A ATOM 15 C LIG 1 3.096 -2.885 -2.003 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.320 -2.321 -1.651 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 5.848 -0.680 -0.224 0.00 0.00 +0.079 C ATOM 18 C LIG 1 6.148 -0.613 1.296 0.00 0.00 +0.177 C ATOM 19 O LIG 1 7.280 -1.494 1.182 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 7.082 -1.630 -0.239 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 5.969 0.682 -0.921 0.00 0.00 +0.229 C ATOM 22 F LIG 1 5.171 1.550 -0.229 0.00 0.00 -0.238 F BRANCH 21 25 ATOM 23 C LIG 1 8.272 0.434 -3.309 0.00 0.00 +0.047 C ATOM 24 C LIG 1 8.298 1.200 -2.040 0.00 0.00 -0.007 A ATOM 25 C LIG 1 7.324 1.285 -1.055 0.00 0.00 +0.074 A ATOM 26 N LIG 1 7.820 2.148 -0.117 0.00 0.00 -0.278 N ATOM 27 H LIG 1 7.363 2.485 0.725 0.00 0.00 +0.189 HD ATOM 28 N LIG 1 9.059 2.583 -0.383 0.00 0.00 -0.182 NA ATOM 29 C LIG 1 9.347 2.015 -1.552 0.00 0.00 +0.137 A ENDBRANCH 21 25 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 30 ATOM 30 C LIG 1 -0.492 2.142 3.158 0.00 0.00 +0.418 C ATOM 31 F LIG 1 -1.235 2.947 3.966 0.00 0.00 -0.166 F ATOM 32 F LIG 1 0.509 1.641 3.937 0.00 0.00 -0.166 F ATOM 33 F LIG 1 0.118 2.966 2.263 0.00 0.00 -0.166 F ENDBRANCH 8 30 BRANCH 6 34 ATOM 34 C LIG 1 -4.926 -0.166 2.234 0.00 0.00 +0.120 C BRANCH 34 35 ATOM 35 N LIG 1 -5.795 0.449 1.224 0.00 0.00 -0.293 NA ATOM 36 C LIG 1 -5.958 -0.337 -0.024 0.00 0.00 +0.074 C ATOM 37 C LIG 1 -5.448 0.391 -1.314 0.00 0.00 +0.103 C ATOM 38 N LIG 1 -4.224 1.160 -1.058 0.00 0.00 -0.303 NA ATOM 39 C LIG 1 -3.631 1.674 -2.286 0.00 0.00 +0.105 C ATOM 40 C LIG 1 -4.504 2.239 -0.096 0.00 0.00 +0.099 C ATOM 41 C LIG 1 -5.561 1.875 0.982 0.00 0.00 +0.100 C BRANCH 36 42 ATOM 42 C LIG 1 -7.455 -0.760 -0.171 0.00 0.00 +0.001 C ATOM 43 C LIG 1 -7.698 -1.587 -1.440 0.00 0.00 +0.009 C ATOM 44 C LIG 1 -7.946 -1.571 1.041 0.00 0.00 +0.009 C ENDBRANCH 36 42 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 8