REMARK Name = BDB042903 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.110 1.192 1.491 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -1.408 -0.058 1.103 0.00 0.00 +0.116 C ATOM 3 C LIG 1 -0.022 0.058 1.736 0.00 0.00 +0.013 C ATOM 4 C LIG 1 1.116 0.459 0.782 0.00 0.00 +0.094 C ATOM 5 N LIG 1 1.895 -0.738 1.169 0.00 0.00 -0.298 NA ATOM 6 C LIG 1 0.770 -1.229 1.991 0.00 0.00 +0.094 C ATOM 7 C LIG 1 -0.228 0.983 2.933 0.00 0.00 +0.030 C ATOM 8 C LIG 1 -1.246 1.978 2.388 0.00 0.00 +0.107 C ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 -4.427 0.511 1.073 0.00 0.00 +0.280 A ATOM 10 C LIG 1 -3.422 0.948 1.945 0.00 0.00 +0.187 A ATOM 11 N LIG 1 -3.720 1.164 3.244 0.00 0.00 -0.214 NA ATOM 12 C LIG 1 -4.988 0.907 3.610 0.00 0.00 +0.247 A ATOM 13 N LIG 1 -5.974 0.470 2.802 0.00 0.00 -0.134 NA ATOM 14 N LIG 1 -5.686 0.260 1.503 0.00 0.00 -0.106 NA BRANCH 9 15 ATOM 15 O LIG 1 -4.161 0.298 -0.268 0.00 0.00 -0.434 OA BRANCH 15 17 ATOM 16 C LIG 1 -5.811 0.866 -1.939 0.00 0.00 +0.082 A ATOM 17 C LIG 1 -4.749 1.227 -1.098 0.00 0.00 +0.143 A ATOM 18 C LIG 1 -4.237 2.530 -1.149 0.00 0.00 +0.050 A ATOM 19 C LIG 1 -4.808 3.467 -2.013 0.00 0.00 +0.042 A ATOM 20 C LIG 1 -5.871 3.093 -2.833 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -6.413 3.999 -3.658 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -6.371 1.798 -2.818 0.00 0.00 +0.055 A BRANCH 16 24 ATOM 23 N LIG 1 -7.487 -0.805 -1.229 0.00 0.00 -0.295 N ATOM 24 C LIG 1 -6.327 -0.512 -1.956 0.00 0.00 +0.250 C ATOM 25 O LIG 1 -5.705 -1.320 -2.642 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 -8.018 -2.182 -1.228 0.00 0.00 +0.070 C ATOM 27 C LIG 1 -7.031 -3.192 -0.633 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -8.506 -2.623 -2.611 0.00 0.00 +0.028 C ENDBRANCH 23 26 BRANCH 23 30 ATOM 29 C LIG 1 -9.530 0.604 -1.115 0.00 0.00 +0.024 C ATOM 30 C LIG 1 -8.232 0.185 -0.438 0.00 0.00 +0.105 C ENDBRANCH 23 30 ENDBRANCH 16 24 ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 10 BRANCH 5 31 ATOM 31 C LIG 1 3.113 -0.404 1.953 0.00 0.00 +0.059 C BRANCH 31 32 ATOM 32 C LIG 1 3.624 -1.640 2.796 0.00 0.00 -0.000 C ATOM 33 C LIG 1 4.747 -1.256 3.772 0.00 0.00 +0.009 C ATOM 34 C LIG 1 4.060 -2.838 1.945 0.00 0.00 +0.009 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 4.259 0.078 1.004 0.00 0.00 +0.020 C BRANCH 35 36 ATOM 36 C LIG 1 4.044 1.426 0.311 0.00 0.00 +0.017 C BRANCH 36 37 ATOM 37 C LIG 1 5.322 2.086 -0.241 0.00 0.00 +0.084 C BRANCH 37 38 ATOM 38 N LIG 1 6.088 1.426 -1.305 0.00 0.00 -0.303 NA ATOM 39 C LIG 1 5.259 0.982 -2.421 0.00 0.00 +0.105 C BRANCH 38 40 ATOM 40 C LIG 1 7.031 0.402 -0.825 0.00 0.00 +0.118 C BRANCH 40 41 ATOM 41 C LIG 1 8.197 0.003 -1.795 0.00 0.00 +0.076 C ATOM 42 C LIG 1 8.903 1.260 -2.332 0.00 0.00 +0.042 C ATOM 43 C LIG 1 9.239 -0.825 -1.017 0.00 0.00 +0.042 C BRANCH 41 44 ATOM 44 O LIG 1 7.753 -0.715 -2.964 0.00 0.00 -0.376 OA ATOM 45 C LIG 1 7.236 -2.022 -2.767 0.00 0.00 +0.194 C ENDBRANCH 41 44 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 5 31 TORSDOF 15