REMARK Name = BDB036131 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.827 -1.835 1.544 0.00 0.00 +0.167 A ATOM 2 C LIG 1 -3.806 -1.372 2.418 0.00 0.00 +0.186 A ATOM 3 C LIG 1 -4.715 -2.312 2.861 0.00 0.00 +0.162 A ATOM 4 N LIG 1 -4.733 -3.596 2.452 0.00 0.00 -0.240 NA ATOM 5 C LIG 1 -3.785 -3.925 1.568 0.00 0.00 +0.223 A ATOM 6 N LIG 1 -2.833 -3.110 1.089 0.00 0.00 -0.217 NA ENDROOT BRANCH 1 12 ATOM 7 N LIG 1 2.339 0.551 -1.006 0.00 0.00 -0.302 NA ATOM 8 C LIG 1 2.274 -0.863 -0.607 0.00 0.00 +0.085 C ATOM 9 C LIG 1 1.596 -1.093 0.745 0.00 0.00 +0.025 C ATOM 10 C LIG 1 0.195 -0.478 0.728 0.00 0.00 +0.004 C ATOM 11 C LIG 1 -0.894 -1.324 0.026 0.00 0.00 +0.115 C ATOM 12 N LIG 1 -1.770 -0.983 1.129 0.00 0.00 -0.311 N ATOM 13 C LIG 1 -0.631 -0.774 1.998 0.00 0.00 +0.115 C ATOM 14 C LIG 1 0.246 1.000 0.321 0.00 0.00 +0.025 C ATOM 15 C LIG 1 0.992 1.147 -1.009 0.00 0.00 +0.085 C BRANCH 7 16 ATOM 16 C LIG 1 3.293 1.361 -0.231 0.00 0.00 +0.088 C BRANCH 16 25 ATOM 17 C LIG 1 11.173 -0.195 -1.635 0.00 0.00 +0.015 C ATOM 18 C LIG 1 9.658 -0.198 -1.686 0.00 0.00 +0.053 C ATOM 19 C LIG 1 9.033 -1.013 -0.577 0.00 0.00 +0.137 C ATOM 20 O LIG 1 9.427 -2.117 -0.222 0.00 0.00 -0.297 OA ATOM 21 C LIG 1 7.858 -0.306 0.057 0.00 0.00 +0.081 C ATOM 22 C LIG 1 7.623 0.896 -0.888 0.00 0.00 -0.022 C ATOM 23 C LIG 1 6.672 0.520 -2.057 0.00 0.00 +0.007 C ATOM 24 C LIG 1 5.225 0.998 -1.876 0.00 0.00 +0.005 C ATOM 25 C LIG 1 4.778 0.966 -0.411 0.00 0.00 +0.003 C ATOM 26 C LIG 1 5.674 1.880 0.450 0.00 0.00 +0.005 C ATOM 27 C LIG 1 7.071 2.112 -0.131 0.00 0.00 +0.007 C ATOM 28 C LIG 1 9.049 1.179 -1.411 0.00 0.00 +0.018 C ENDBRANCH 16 25 ENDBRANCH 7 16 ENDBRANCH 1 12 BRANCH 2 29 ATOM 29 O LIG 1 -3.868 -0.112 2.948 0.00 0.00 -0.450 OA BRANCH 29 30 ATOM 30 C LIG 1 -4.119 0.936 2.087 0.00 0.00 +0.141 A ATOM 31 C LIG 1 -5.314 1.123 1.368 0.00 0.00 +0.082 A ATOM 32 C LIG 1 -5.536 2.339 0.709 0.00 0.00 +0.055 A ATOM 33 C LIG 1 -4.543 3.311 0.687 0.00 0.00 +0.124 A ATOM 34 F LIG 1 -4.758 4.457 0.029 0.00 0.00 -0.205 F ATOM 35 C LIG 1 -3.347 3.125 1.364 0.00 0.00 +0.042 A ATOM 36 C LIG 1 -3.149 1.951 2.088 0.00 0.00 +0.050 A BRANCH 31 37 ATOM 37 C LIG 1 -6.460 0.206 1.488 0.00 0.00 +0.251 C ATOM 38 N LIG 1 -7.088 -0.345 0.353 0.00 0.00 -0.292 N ATOM 39 O LIG 1 -6.865 0.019 2.636 0.00 0.00 -0.270 OA BRANCH 38 40 ATOM 40 C LIG 1 -8.363 -1.059 0.620 0.00 0.00 +0.070 C ATOM 41 C LIG 1 -8.157 -2.572 0.712 0.00 0.00 +0.028 C ATOM 42 C LIG 1 -9.471 -0.701 -0.376 0.00 0.00 +0.028 C ENDBRANCH 38 40 BRANCH 38 43 ATOM 43 C LIG 1 -6.506 -0.489 -1.012 0.00 0.00 +0.070 C ATOM 44 C LIG 1 -5.097 -1.073 -1.039 0.00 0.00 +0.028 C ATOM 45 C LIG 1 -6.616 0.760 -1.884 0.00 0.00 +0.028 C ENDBRANCH 38 43 ENDBRANCH 31 37 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 8