REMARK Name = BDB035427 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.344 -0.228 0.479 0.00 0.00 -0.027 A ATOM 2 C LIG 1 -1.941 -0.160 0.491 0.00 0.00 +0.048 A ATOM 3 C LIG 1 -1.263 0.829 -0.215 0.00 0.00 +0.130 A ATOM 4 N LIG 1 -1.924 1.776 -0.916 0.00 0.00 -0.217 NA ATOM 5 C LIG 1 -3.268 1.742 -0.944 0.00 0.00 +0.121 A ATOM 6 C LIG 1 -3.991 0.762 -0.279 0.00 0.00 +0.048 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.143 0.891 -0.242 0.00 0.00 -0.248 N ATOM 8 C LIG 1 1.044 -0.006 0.313 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.860 -1.037 0.933 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.386 0.507 0.002 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.616 -0.025 0.343 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.767 0.659 -0.075 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.638 1.848 -0.833 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.376 2.376 -1.174 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.253 1.679 -0.737 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.802 1.979 -0.944 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 3.239 3.642 -1.978 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.565 4.611 -1.301 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.550 3.446 -3.135 0.00 0.00 -0.166 F ATOM 20 F LIG 1 4.430 4.192 -2.337 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.135 0.103 0.260 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.429 -1.047 -0.592 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.463 -0.737 -1.562 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 7.629 -1.788 -0.158 0.00 0.00 +0.017 C ATOM 25 C LIG 1 7.699 -3.076 -1.034 0.00 0.00 +0.022 C ATOM 26 C LIG 1 6.843 -3.800 0.025 0.00 0.00 +0.004 C ATOM 27 C LIG 1 7.270 -2.717 1.036 0.00 0.00 +0.022 C ATOM 28 C LIG 1 8.905 -0.976 -0.106 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 29 ATOM 29 C LIG 1 -4.170 -1.357 1.256 0.00 0.00 +0.056 C ATOM 30 C LIG 1 -5.260 -0.828 2.263 0.00 0.00 +0.022 C ATOM 31 C LIG 1 -4.907 -2.003 3.202 0.00 0.00 -0.012 C ATOM 32 C LIG 1 -4.909 -1.704 4.688 0.00 0.00 +0.007 C ATOM 33 C LIG 1 -3.526 -2.050 2.509 0.00 0.00 +0.022 C BRANCH 29 36 ATOM 34 C LIG 1 -2.623 -3.365 -0.761 0.00 0.00 +0.151 C ATOM 35 N LIG 1 -4.048 -3.240 -0.618 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -4.749 -2.408 0.213 0.00 0.00 +0.144 A ATOM 37 N LIG 1 -6.037 -2.593 0.007 0.00 0.00 -0.134 NA ATOM 38 N LIG 1 -6.182 -3.561 -0.957 0.00 0.00 -0.138 NA ATOM 39 C LIG 1 -4.980 -3.937 -1.323 0.00 0.00 +0.224 A ENDBRANCH 29 36 ENDBRANCH 1 29 BRANCH 5 40 ATOM 40 N LIG 1 -3.882 2.738 -1.707 0.00 0.00 -0.326 N ATOM 41 H LIG 1 -3.167 3.400 -1.992 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 C LIG 1 -5.202 3.259 -1.524 0.00 0.00 +0.072 C ATOM 43 C LIG 1 -5.491 4.460 -2.453 0.00 0.00 +0.022 C ATOM 44 C LIG 1 -5.035 5.393 -1.314 0.00 0.00 +0.004 C ATOM 45 C LIG 1 -5.310 4.237 -0.332 0.00 0.00 +0.022 C ENDBRANCH 40 42 ENDBRANCH 5 40 TORSDOF 9