REMARK Name = BDB040047 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.847 1.908 -0.410 0.00 0.00 -0.032 A ATOM 2 C LIG 1 2.143 2.516 -1.479 0.00 0.00 +0.017 A ATOM 3 C LIG 1 0.827 2.143 -1.807 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.244 1.133 -1.047 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -1.118 0.533 -1.151 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -1.118 -0.503 -0.128 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.093 -0.523 0.573 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.468 -1.216 1.502 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 0.945 0.521 -0.015 0.00 0.00 +0.043 A ATOM 10 C LIG 1 2.233 0.887 0.330 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.227 -1.369 0.069 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -3.435 -1.152 -0.620 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -4.581 -1.969 -0.466 0.00 0.00 -0.032 A ATOM 14 C LIG 1 -4.458 -3.050 0.424 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -3.272 -3.295 1.114 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -2.168 -2.460 0.939 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -5.952 -1.646 -1.238 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -5.839 -1.246 -2.731 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -6.937 -2.122 -3.084 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -6.778 -2.823 -1.821 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 -6.808 -0.623 -0.477 0.00 0.00 +0.248 C ATOM 22 F LIG 1 -6.087 0.539 -0.387 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 -7.230 -1.104 0.872 0.00 0.00 +0.168 A ATOM 24 N LIG 1 -6.746 -0.659 2.076 0.00 0.00 -0.318 N ATOM 25 C LIG 1 -5.755 0.350 2.325 0.00 0.00 +0.151 C ATOM 26 C LIG 1 -7.409 -1.363 3.033 0.00 0.00 +0.224 A ATOM 27 N LIG 1 -8.246 -2.196 2.464 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -8.130 -2.039 1.106 0.00 0.00 -0.132 NA ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 29 ATOM 29 C LIG 1 0.074 2.800 -2.933 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -0.323 1.908 -3.881 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -1.068 3.404 -2.497 0.00 0.00 -0.166 F ATOM 32 F LIG 1 0.781 3.761 -3.587 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 4.274 2.333 -0.107 0.00 0.00 +0.119 C BRANCH 33 36 ATOM 34 C LIG 1 7.020 1.401 0.398 0.00 0.00 +0.091 C ATOM 35 C LIG 1 6.558 2.090 -0.917 0.00 0.00 +0.120 C ATOM 36 N LIG 1 5.228 1.450 -0.803 0.00 0.00 -0.293 NA ATOM 37 C LIG 1 5.803 0.462 0.149 0.00 0.00 +0.120 C BRANCH 34 38 ATOM 38 O LIG 1 6.944 2.243 1.581 0.00 0.00 -0.386 OA ATOM 39 H LIG 1 7.630 2.922 1.449 0.00 0.00 +0.210 HD ENDBRANCH 34 38 BRANCH 34 40 ATOM 40 C LIG 1 8.411 0.765 0.289 0.00 0.00 +0.037 C BRANCH 40 42 ATOM 41 C LIG 1 8.074 -1.147 1.961 0.00 0.00 +0.004 C ATOM 42 C LIG 1 8.881 0.082 1.577 0.00 0.00 -0.001 C ENDBRANCH 40 42 ENDBRANCH 34 40 ENDBRANCH 33 36 ENDBRANCH 1 33 TORSDOF 10