REMARK Name = BDB053911 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.616 -5.994 1.289 0.00 0.00 +0.067 C ATOM 2 C LIG 1 -0.319 -5.238 1.236 0.00 0.00 +0.059 A ATOM 3 C LIG 1 -0.266 -3.895 0.878 0.00 0.00 +0.086 A ATOM 4 C LIG 1 0.999 -3.297 0.861 0.00 0.00 +0.142 A ATOM 5 N LIG 1 2.110 -3.996 1.169 0.00 0.00 -0.219 NA ATOM 6 C LIG 1 1.950 -5.282 1.502 0.00 0.00 +0.223 A ATOM 7 N LIG 1 0.788 -5.944 1.556 0.00 0.00 -0.239 NA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -1.453 -3.162 0.539 0.00 0.00 -0.056 C ATOM 9 C LIG 1 -2.439 -2.540 0.251 0.00 0.00 -0.061 C BRANCH 9 10 ATOM 10 C LIG 1 -3.607 -1.794 -0.100 0.00 0.00 +0.028 A ATOM 11 C LIG 1 -4.646 -1.649 0.818 0.00 0.00 +0.055 A ATOM 12 C LIG 1 -5.777 -0.917 0.464 0.00 0.00 +0.129 A ATOM 13 F LIG 1 -6.764 -0.794 1.363 0.00 0.00 -0.205 F ATOM 14 C LIG 1 -5.898 -0.317 -0.793 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -4.849 -0.477 -1.710 0.00 0.00 +0.009 A ATOM 16 C LIG 1 -3.709 -1.210 -1.365 0.00 0.00 +0.017 A BRANCH 14 17 ATOM 17 C LIG 1 -7.136 0.468 -1.158 0.00 0.00 +0.122 C BRANCH 17 18 ATOM 18 N LIG 1 -7.120 1.906 -0.903 0.00 0.00 -0.298 NA ATOM 19 C LIG 1 -6.107 2.682 -1.603 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -6.272 4.063 -0.982 0.00 0.00 +0.017 C ATOM 21 C LIG 1 -6.856 3.810 0.406 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -7.037 2.300 0.497 0.00 0.00 +0.085 C ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 9 10 ENDBRANCH 3 8 BRANCH 4 23 ATOM 23 N LIG 1 1.111 -1.929 0.490 0.00 0.00 -0.298 N ATOM 24 H LIG 1 0.402 -1.386 0.973 0.00 0.00 +0.154 HD BRANCH 23 25 ATOM 25 C LIG 1 2.269 -1.173 0.209 0.00 0.00 +0.034 A ATOM 26 C LIG 1 3.440 -1.740 -0.311 0.00 0.00 +0.047 A ATOM 27 C LIG 1 4.547 -0.946 -0.625 0.00 0.00 +0.084 A ATOM 28 CL LIG 1 5.957 -1.705 -1.271 0.00 0.00 -0.080 Cl ATOM 29 C LIG 1 4.493 0.435 -0.423 0.00 0.00 +0.139 A ATOM 30 C LIG 1 3.318 1.025 0.037 0.00 0.00 +0.049 A ATOM 31 C LIG 1 2.216 0.224 0.347 0.00 0.00 +0.027 A BRANCH 29 32 ATOM 32 O LIG 1 5.543 1.252 -0.748 0.00 0.00 -0.486 OA BRANCH 32 33 ATOM 33 C LIG 1 6.402 1.430 0.386 0.00 0.00 +0.264 C BRANCH 33 34 ATOM 34 C LIG 1 7.604 2.232 -0.047 0.00 0.00 -0.008 A ATOM 35 C LIG 1 7.896 3.467 0.546 0.00 0.00 +0.045 A ATOM 36 C LIG 1 9.016 4.185 0.139 0.00 0.00 +0.124 A ATOM 37 F LIG 1 9.284 5.366 0.713 0.00 0.00 -0.205 F ATOM 38 C LIG 1 9.862 3.699 -0.851 0.00 0.00 +0.038 A ATOM 39 C LIG 1 9.583 2.471 -1.447 0.00 0.00 +0.003 A ATOM 40 C LIG 1 8.461 1.742 -1.047 0.00 0.00 +0.007 A ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 23 25 ENDBRANCH 4 23 TORSDOF 9