REMARK Name = BDB022768 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.068 0.554 -0.828 0.00 0.00 +0.101 A ATOM 2 C LIG 1 -1.151 0.566 0.597 0.00 0.00 +0.080 A ATOM 3 C LIG 1 0.000 1.214 0.998 0.00 0.00 +0.122 A ATOM 4 N LIG 1 0.659 1.581 -0.138 0.00 0.00 -0.265 N ATOM 5 N LIG 1 0.004 1.237 -1.262 0.00 0.00 -0.173 NA ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 -2.145 0.014 1.500 0.00 0.00 +0.248 C ATOM 7 N LIG 1 -3.444 0.118 1.050 0.00 0.00 -0.307 N ATOM 8 H LIG 1 -3.619 0.843 0.367 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 -1.855 -0.447 2.597 0.00 0.00 -0.270 OA BRANCH 7 10 ATOM 10 C LIG 1 -4.531 -0.239 1.933 0.00 0.00 +0.144 C BRANCH 10 11 ATOM 11 C LIG 1 -5.814 -0.413 1.167 0.00 0.00 +0.026 A ATOM 12 C LIG 1 -6.821 0.555 1.282 0.00 0.00 +0.171 A ATOM 13 F LIG 1 -6.611 1.614 2.080 0.00 0.00 -0.201 F ATOM 14 C LIG 1 -8.035 0.456 0.590 0.00 0.00 +0.156 A ATOM 15 C LIG 1 -8.249 -0.645 -0.237 0.00 0.00 +0.050 A ATOM 16 C LIG 1 -7.257 -1.623 -0.371 0.00 0.00 +0.023 A ATOM 17 C LIG 1 -6.042 -1.514 0.322 0.00 0.00 +0.059 A BRANCH 14 18 ATOM 18 O LIG 1 -8.918 1.480 0.796 0.00 0.00 -0.492 OA ATOM 19 C LIG 1 -10.170 1.411 0.125 0.00 0.00 +0.277 C ENDBRANCH 14 18 BRANCH 17 20 ATOM 20 C LIG 1 -5.051 -2.538 0.133 0.00 0.00 +0.100 C ATOM 21 N LIG 1 -4.250 -3.358 -0.045 0.00 0.00 -0.191 NA ENDBRANCH 17 20 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 2 6 BRANCH 1 22 ATOM 22 C LIG 1 -1.979 -0.116 -1.817 0.00 0.00 +0.217 C BRANCH 22 24 ATOM 23 C LIG 1 -0.871 -2.197 -2.119 0.00 0.00 +0.194 C ATOM 24 O LIG 1 -1.312 -0.995 -2.736 0.00 0.00 -0.377 OA ENDBRANCH 22 24 ENDBRANCH 1 22 BRANCH 4 25 ATOM 25 C LIG 1 1.925 2.293 -0.222 0.00 0.00 +0.198 C BRANCH 25 26 ATOM 26 C LIG 1 3.090 1.348 -0.094 0.00 0.00 +0.063 A ATOM 27 N LIG 1 3.900 1.508 0.984 0.00 0.00 -0.258 NA ATOM 28 C LIG 1 4.952 0.665 1.109 0.00 0.00 +0.116 A ATOM 29 C LIG 1 5.251 -0.349 0.206 0.00 0.00 -0.010 A ATOM 30 C LIG 1 4.410 -0.490 -0.899 0.00 0.00 +0.009 A ATOM 31 C LIG 1 3.322 0.364 -1.054 0.00 0.00 +0.025 A BRANCH 29 32 ATOM 32 C LIG 1 6.446 -1.241 0.411 0.00 0.00 +0.161 C BRANCH 32 33 ATOM 33 N LIG 1 7.708 -0.568 0.113 0.00 0.00 -0.311 N ATOM 34 C LIG 1 8.456 -0.058 1.174 0.00 0.00 +0.252 A ATOM 35 O LIG 1 8.137 -0.136 2.358 0.00 0.00 -0.268 OA ATOM 36 C LIG 1 9.727 0.626 0.808 0.00 0.00 +0.070 A ATOM 37 C LIG 1 10.086 0.742 -0.476 0.00 0.00 +0.007 A ATOM 38 C LIG 1 9.251 0.204 -1.519 0.00 0.00 +0.018 A ATOM 39 C LIG 1 8.110 -0.423 -1.206 0.00 0.00 +0.089 A ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 4 25 TORSDOF 11