REMARK Name = BDB040140 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.939 -1.040 0.567 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -3.282 -1.829 -0.557 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -2.303 -2.325 -1.441 0.00 0.00 +0.061 A ATOM 4 C LIG 1 -0.974 -2.017 -1.160 0.00 0.00 -0.006 A ATOM 5 C LIG 1 0.270 -2.404 -1.891 0.00 0.00 +0.150 C ATOM 6 N LIG 1 1.336 -1.806 -1.098 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.819 -1.103 -0.004 0.00 0.00 +0.251 C ATOM 8 O LIG 1 1.374 -0.472 0.877 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -0.641 -1.244 -0.054 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -1.590 -0.743 0.817 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 2.710 -1.983 -1.421 0.00 0.00 +0.037 A ATOM 12 C LIG 1 3.733 -1.475 -0.606 0.00 0.00 +0.028 A ATOM 13 C LIG 1 5.111 -1.659 -0.876 0.00 0.00 -0.032 A ATOM 14 C LIG 1 5.426 -2.376 -2.044 0.00 0.00 +0.004 A ATOM 15 C LIG 1 4.434 -2.880 -2.882 0.00 0.00 +0.002 A ATOM 16 C LIG 1 3.088 -2.688 -2.569 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 6.248 -1.072 0.098 0.00 0.00 +0.080 C ATOM 18 C LIG 1 6.013 -1.217 1.623 0.00 0.00 +0.177 C ATOM 19 O LIG 1 7.373 -1.678 1.823 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 7.483 -1.958 0.403 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 6.628 0.373 -0.251 0.00 0.00 +0.246 C ATOM 22 F LIG 1 5.542 1.165 -0.005 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 7.114 0.522 -1.665 0.00 0.00 +0.148 A ATOM 24 N LIG 1 6.456 1.223 -2.656 0.00 0.00 -0.332 N ATOM 25 C LIG 1 5.203 1.930 -2.540 0.00 0.00 +0.150 C ATOM 26 C LIG 1 7.200 1.132 -3.800 0.00 0.00 +0.146 A ATOM 27 C LIG 1 8.279 0.367 -3.453 0.00 0.00 +0.231 A ATOM 28 F LIG 1 9.260 0.024 -4.295 0.00 0.00 -0.182 F ATOM 29 N LIG 1 8.226 -0.013 -2.144 0.00 0.00 -0.202 NA ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 30 ATOM 30 C LIG 1 -2.667 -3.166 -2.634 0.00 0.00 +0.418 C ATOM 31 F LIG 1 -2.186 -2.645 -3.797 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -2.154 -4.424 -2.552 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -4.007 -3.314 -2.813 0.00 0.00 -0.166 F ENDBRANCH 3 30 BRANCH 1 34 ATOM 34 C LIG 1 -4.012 -0.533 1.512 0.00 0.00 +0.120 C BRANCH 34 36 ATOM 35 C LIG 1 -4.851 1.369 2.790 0.00 0.00 +0.074 C ATOM 36 N LIG 1 -4.055 0.939 1.598 0.00 0.00 -0.293 NA ATOM 37 C LIG 1 -4.581 1.535 0.349 0.00 0.00 +0.100 C ATOM 38 C LIG 1 -6.113 1.477 0.167 0.00 0.00 +0.099 C ATOM 39 N LIG 1 -6.824 2.041 1.322 0.00 0.00 -0.303 NA ATOM 40 C LIG 1 -8.271 1.947 1.145 0.00 0.00 +0.105 C ATOM 41 C LIG 1 -6.395 1.359 2.552 0.00 0.00 +0.103 C BRANCH 35 43 ATOM 42 C LIG 1 -4.792 2.854 4.869 0.00 0.00 +0.009 C ATOM 43 C LIG 1 -4.282 2.682 3.428 0.00 0.00 +0.001 C ATOM 44 C LIG 1 -4.529 3.987 2.670 0.00 0.00 +0.009 C ENDBRANCH 35 43 ENDBRANCH 34 36 ENDBRANCH 1 34 TORSDOF 8