REMARK Name = BDB050513 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.094 0.982 1.273 0.00 0.00 -0.283 N ATOM 2 C LIG 1 1.393 0.474 0.971 0.00 0.00 +0.039 A ATOM 3 C LIG 1 2.525 0.831 1.730 0.00 0.00 -0.025 A ATOM 4 C LIG 1 3.793 0.321 1.395 0.00 0.00 +0.014 A ATOM 5 C LIG 1 3.975 -0.520 0.289 0.00 0.00 -0.006 A ATOM 6 C LIG 1 2.870 -0.853 -0.507 0.00 0.00 +0.027 A ATOM 7 C LIG 1 2.411 1.721 2.938 0.00 0.00 +0.038 C ATOM 8 C LIG 1 1.100 2.487 2.939 0.00 0.00 +0.024 C ATOM 9 C LIG 1 1.602 -0.352 -0.152 0.00 0.00 +0.033 A ATOM 10 C LIG 1 -0.034 1.523 2.636 0.00 0.00 +0.113 C ENDROOT BRANCH 1 16 ATOM 11 C LIG 1 -4.366 4.883 -2.296 0.00 0.00 +0.109 C ATOM 12 C LIG 1 -3.174 4.432 -1.492 0.00 0.00 +0.213 C ATOM 13 N LIG 1 -3.211 3.148 -0.962 0.00 0.00 -0.297 N ATOM 14 C LIG 1 -2.059 2.774 -0.113 0.00 0.00 +0.148 C ATOM 15 C LIG 1 -2.039 1.309 0.126 0.00 0.00 +0.033 A ATOM 16 C LIG 1 -1.067 0.489 0.749 0.00 0.00 +0.152 A ATOM 17 N LIG 1 -1.454 -0.792 0.751 0.00 0.00 -0.155 NA ATOM 18 N LIG 1 -2.626 -0.807 0.088 0.00 0.00 -0.263 N ATOM 19 C LIG 1 -3.036 0.443 -0.268 0.00 0.00 +0.048 A ATOM 20 C LIG 1 -4.264 0.851 -0.986 0.00 0.00 +0.074 C ATOM 21 C LIG 1 -4.461 2.372 -0.798 0.00 0.00 +0.114 C ATOM 22 O LIG 1 -2.216 5.189 -1.332 0.00 0.00 -0.276 OA BRANCH 18 23 ATOM 23 C LIG 1 -3.299 -2.074 -0.163 0.00 0.00 +0.112 C ATOM 24 C LIG 1 -2.377 -3.115 -0.809 0.00 0.00 +0.055 C ATOM 25 C LIG 1 -3.132 -4.421 -1.005 0.00 0.00 +0.162 C ATOM 26 O LIG 1 -3.674 -4.885 0.230 0.00 0.00 -0.380 OA ATOM 27 C LIG 1 -4.602 -3.970 0.807 0.00 0.00 +0.162 C ATOM 28 C LIG 1 -3.935 -2.637 1.110 0.00 0.00 +0.055 C ENDBRANCH 18 23 ENDBRANCH 1 16 BRANCH 5 29 ATOM 29 C LIG 1 5.308 -1.009 0.003 0.00 0.00 +0.020 A ATOM 30 C LIG 1 6.388 -0.200 -0.276 0.00 0.00 +0.116 A ATOM 31 N LIG 1 7.443 -1.038 -0.489 0.00 0.00 -0.274 N ATOM 32 C LIG 1 8.798 -0.666 -0.816 0.00 0.00 +0.172 C ATOM 33 N LIG 1 7.125 -2.340 -0.373 0.00 0.00 -0.179 NA ATOM 34 C LIG 1 5.825 -2.321 -0.063 0.00 0.00 +0.142 A ENDBRANCH 5 29 BRANCH 6 35 ATOM 35 C LIG 1 2.994 -1.735 -1.723 0.00 0.00 +0.372 C ATOM 36 F LIG 1 3.160 -3.049 -1.401 0.00 0.00 -0.204 F ATOM 37 F LIG 1 1.897 -1.700 -2.537 0.00 0.00 -0.204 F ENDBRANCH 6 35 TORSDOF 4