REMARK Name = BDB030543 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.398 -0.543 -0.515 0.00 0.00 +0.159 A ATOM 2 C LIG 1 0.969 -0.451 -0.273 0.00 0.00 +0.203 A ATOM 3 F LIG 1 1.526 -1.142 0.738 0.00 0.00 -0.198 F ATOM 4 C LIG 1 1.739 0.342 -1.118 0.00 0.00 +0.163 A ATOM 5 N LIG 1 1.170 1.000 -2.151 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 -0.154 0.865 -2.301 0.00 0.00 +0.225 A ATOM 7 N LIG 1 -0.976 0.135 -1.530 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 -1.194 -1.298 0.379 0.00 0.00 -0.326 N ATOM 9 H LIG 1 -0.711 -2.171 0.585 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 -2.581 -1.511 -0.032 0.00 0.00 +0.109 C BRANCH 10 14 ATOM 11 N LIG 1 -6.074 0.791 1.058 0.00 0.00 -0.292 NA ATOM 12 C LIG 1 -5.582 0.954 -0.313 0.00 0.00 +0.116 C ATOM 13 C LIG 1 -4.525 -0.076 -0.753 0.00 0.00 +0.133 C ATOM 14 C LIG 1 -3.454 -0.288 0.329 0.00 0.00 +0.037 C ATOM 15 C LIG 1 -4.067 -0.426 1.738 0.00 0.00 +0.023 C ATOM 16 C LIG 1 -5.597 -0.413 1.731 0.00 0.00 +0.085 C BRANCH 13 17 ATOM 17 O LIG 1 -3.938 0.367 -1.983 0.00 0.00 -0.390 OA ATOM 18 H LIG 1 -2.963 0.350 -1.883 0.00 0.00 +0.210 HD ENDBRANCH 13 17 BRANCH 11 19 ATOM 19 C LIG 1 -7.517 1.030 1.217 0.00 0.00 +0.180 C BRANCH 19 23 ATOM 20 N LIG 1 -9.088 0.391 -0.557 0.00 0.00 -0.328 N ATOM 21 H LIG 1 -8.832 1.235 -1.050 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 -9.588 -0.321 -1.074 0.00 0.00 +0.145 HD ATOM 23 C LIG 1 -8.394 -0.031 0.542 0.00 0.00 +0.225 C ATOM 24 O LIG 1 -8.496 -1.191 0.928 0.00 0.00 -0.275 OA ENDBRANCH 19 23 ENDBRANCH 11 19 ENDBRANCH 10 14 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 4 25 ATOM 25 N LIG 1 3.151 0.432 -0.923 0.00 0.00 -0.305 N BRANCH 25 26 ATOM 26 C LIG 1 3.937 0.894 -2.094 0.00 0.00 +0.075 C ATOM 27 C LIG 1 4.130 -0.007 -3.285 0.00 0.00 +0.024 C ATOM 28 C LIG 1 5.293 0.315 -2.399 0.00 0.00 +0.024 C ENDBRANCH 25 26 BRANCH 25 29 ATOM 29 C LIG 1 3.458 1.135 0.339 0.00 0.00 +0.142 C BRANCH 29 30 ATOM 30 C LIG 1 4.805 0.716 0.886 0.00 0.00 -0.027 A ATOM 31 C LIG 1 5.026 -0.616 1.272 0.00 0.00 +0.051 A ATOM 32 C LIG 1 6.272 -1.016 1.758 0.00 0.00 +0.130 A ATOM 33 C LIG 1 7.295 -0.081 1.912 0.00 0.00 +0.046 A ATOM 34 C LIG 1 7.082 1.247 1.540 0.00 0.00 +0.004 A ATOM 35 C LIG 1 5.847 1.643 1.024 0.00 0.00 +0.005 A BRANCH 32 36 ATOM 36 O LIG 1 6.393 -2.324 2.129 0.00 0.00 -0.406 OA BRANCH 36 37 ATOM 37 C LIG 1 7.477 -2.988 1.493 0.00 0.00 +0.575 C ATOM 38 F LIG 1 7.322 -4.319 1.665 0.00 0.00 -0.133 F ATOM 39 F LIG 1 7.509 -2.738 0.166 0.00 0.00 -0.133 F ATOM 40 F LIG 1 8.656 -2.632 2.047 0.00 0.00 -0.133 F ENDBRANCH 36 37 ENDBRANCH 32 36 ENDBRANCH 29 30 ENDBRANCH 25 29 ENDBRANCH 4 25 TORSDOF 12