REMARK Name = BDB037711 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.950 1.729 -1.730 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.867 0.960 -0.997 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.587 -0.278 -0.446 0.00 0.00 +0.028 A ATOM 4 C LIG 1 -2.862 -0.831 -0.157 0.00 0.00 +0.095 A ATOM 5 N LIG 1 -3.845 0.027 -0.471 0.00 0.00 -0.167 NA ATOM 6 C LIG 1 -0.187 -0.807 -0.426 0.00 0.00 +0.083 C ATOM 7 C LIG 1 0.800 0.379 -0.514 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -3.211 1.200 -0.736 0.00 0.00 -0.218 N ATOM 9 C LIG 1 0.392 1.308 -1.687 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.237 1.683 -2.508 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.009 -1.661 0.817 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -0.190 -1.153 2.116 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.007 -1.967 3.234 0.00 0.00 +0.038 A ATOM 14 C LIG 1 0.398 -3.287 3.062 0.00 0.00 +0.123 A ATOM 15 F LIG 1 0.582 -4.071 4.132 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.598 -3.812 1.792 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.399 -3.002 0.673 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -3.915 2.427 -0.590 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -5.317 2.427 -0.642 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -6.025 3.618 -0.471 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -5.342 4.809 -0.228 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -3.950 4.809 -0.143 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -3.236 3.621 -0.314 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 2.186 -0.048 -0.759 0.00 0.00 -0.299 N ATOM 25 H LIG 1 2.539 0.163 -1.688 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.102 -0.102 0.268 0.00 0.00 +0.245 C ATOM 27 O LIG 1 2.810 0.093 1.442 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.518 -0.370 -0.114 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.532 0.024 0.771 0.00 0.00 +0.025 A ATOM 30 C LIG 1 6.883 -0.209 0.466 0.00 0.00 +0.056 A ATOM 31 C LIG 1 7.205 -0.839 -0.746 0.00 0.00 +0.012 A ATOM 32 C LIG 1 6.198 -1.247 -1.623 0.00 0.00 +0.001 A ATOM 33 C LIG 1 4.858 -1.019 -1.308 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 7.968 0.247 1.411 0.00 0.00 +0.417 C ATOM 35 F LIG 1 7.614 0.149 2.721 0.00 0.00 -0.166 F ATOM 36 F LIG 1 9.122 -0.467 1.284 0.00 0.00 -0.166 F ATOM 37 F LIG 1 8.312 1.549 1.210 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -1.585 1.806 -4.128 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -1.337 2.597 -2.849 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -3.220 -2.184 0.377 0.00 0.00 +0.218 C BRANCH 40 41 ATOM 41 O LIG 1 -3.274 -2.166 1.805 0.00 0.00 -0.359 OA BRANCH 41 42 ATOM 42 C LIG 1 -3.546 -3.458 2.344 0.00 0.00 +0.278 C BRANCH 42 43 ATOM 43 C LIG 1 -3.631 -3.399 3.812 0.00 0.00 +0.091 C ATOM 44 N LIG 1 -3.712 -3.385 4.971 0.00 0.00 -0.194 NA ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 10