REMARK Name = BDB042909 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.158 -0.243 -0.263 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -0.846 -0.903 -0.070 0.00 0.00 +0.116 C ATOM 3 C LIG 1 0.019 0.052 0.749 0.00 0.00 +0.013 C ATOM 4 C LIG 1 0.884 -0.571 1.884 0.00 0.00 +0.094 C ATOM 5 N LIG 1 1.950 0.379 1.501 0.00 0.00 -0.298 NA ATOM 6 C LIG 1 1.401 0.418 0.128 0.00 0.00 +0.094 C ATOM 7 C LIG 1 -0.875 1.221 1.150 0.00 0.00 +0.030 C ATOM 8 C LIG 1 -1.986 1.179 0.108 0.00 0.00 +0.107 C ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 -4.412 -1.199 0.011 0.00 0.00 +0.280 A ATOM 10 C LIG 1 -3.167 -0.834 0.545 0.00 0.00 +0.187 A ATOM 11 N LIG 1 -2.884 -1.079 1.847 0.00 0.00 -0.214 NA ATOM 12 C LIG 1 -3.853 -1.681 2.553 0.00 0.00 +0.247 A ATOM 13 N LIG 1 -5.045 -2.083 2.074 0.00 0.00 -0.134 NA ATOM 14 N LIG 1 -5.323 -1.850 0.771 0.00 0.00 -0.106 NA BRANCH 9 15 ATOM 15 O LIG 1 -4.771 -1.101 -1.313 0.00 0.00 -0.434 OA BRANCH 15 17 ATOM 16 C LIG 1 -5.197 1.310 -1.556 0.00 0.00 +0.082 A ATOM 17 C LIG 1 -4.605 0.103 -1.952 0.00 0.00 +0.143 A ATOM 18 C LIG 1 -3.866 0.057 -3.142 0.00 0.00 +0.050 A ATOM 19 C LIG 1 -3.672 1.216 -3.895 0.00 0.00 +0.042 A ATOM 20 C LIG 1 -4.224 2.416 -3.462 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -4.031 3.528 -4.183 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -4.984 2.477 -2.301 0.00 0.00 +0.055 A BRANCH 16 24 ATOM 23 N LIG 1 -7.329 0.940 -0.335 0.00 0.00 -0.295 N ATOM 24 C LIG 1 -6.026 1.447 -0.347 0.00 0.00 +0.250 C ATOM 25 O LIG 1 -5.519 2.063 0.589 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 -7.998 0.329 -1.504 0.00 0.00 +0.070 C ATOM 27 C LIG 1 -8.930 1.333 -2.189 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -8.732 -0.967 -1.158 0.00 0.00 +0.028 C ENDBRANCH 23 26 BRANCH 23 30 ATOM 29 C LIG 1 -7.813 0.238 2.002 0.00 0.00 +0.024 C ATOM 30 C LIG 1 -8.121 1.207 0.872 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 3.342 -0.108 1.569 0.00 0.00 +0.059 C BRANCH 31 32 ATOM 32 C LIG 1 3.991 0.328 2.923 0.00 0.00 -0.000 C ATOM 33 C LIG 1 3.943 1.853 3.111 0.00 0.00 +0.009 C ATOM 34 C LIG 1 3.399 -0.357 4.157 0.00 0.00 +0.009 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 3.588 -1.607 1.240 0.00 0.00 +0.020 C BRANCH 35 36 ATOM 36 C LIG 1 5.057 -2.063 1.190 0.00 0.00 +0.017 C BRANCH 36 37 ATOM 37 C LIG 1 5.916 -1.261 0.201 0.00 0.00 +0.084 C BRANCH 37 38 ATOM 38 N LIG 1 7.298 -1.761 0.137 0.00 0.00 -0.301 NA ATOM 39 C LIG 1 7.386 -2.997 -0.645 0.00 0.00 +0.105 C BRANCH 38 40 ATOM 40 C LIG 1 8.240 -0.731 -0.380 0.00 0.00 +0.145 C BRANCH 40 41 ATOM 41 C LIG 1 8.055 -0.096 -1.799 0.00 0.00 +0.263 C BRANCH 41 42 ATOM 42 O LIG 1 6.793 0.561 -1.940 0.00 0.00 -0.353 OA ATOM 43 C LIG 1 6.796 1.884 -1.425 0.00 0.00 +0.197 C ENDBRANCH 41 42 BRANCH 41 44 ATOM 44 O LIG 1 8.224 -1.107 -2.799 0.00 0.00 -0.353 OA ATOM 45 C LIG 1 8.155 -0.578 -4.114 0.00 0.00 +0.197 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 16