REMARK Name = BDB060042 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.356 -0.334 0.280 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -1.153 -1.489 -0.445 0.00 0.00 -0.286 N ATOM 3 C LIG 1 0.148 -2.129 -0.479 0.00 0.00 +0.165 C ATOM 4 C LIG 1 -0.114 -3.537 -0.999 0.00 0.00 +0.068 C ATOM 5 C LIG 1 -1.360 -3.389 -1.876 0.00 0.00 +0.081 C ATOM 6 C LIG 1 -2.169 -4.672 -1.931 0.00 0.00 +0.043 C ATOM 7 C LIG 1 -2.138 -2.241 -1.220 0.00 0.00 +0.143 C ATOM 8 O LIG 1 -0.408 0.202 0.854 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 9 ATOM 9 C LIG 1 1.072 -1.323 -1.412 0.00 0.00 +0.234 C ATOM 10 N LIG 1 1.915 -0.463 -0.740 0.00 0.00 -0.310 N ATOM 11 H LIG 1 1.576 -0.159 0.166 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 1.002 -1.388 -2.633 0.00 0.00 -0.274 OA BRANCH 10 13 ATOM 13 C LIG 1 2.739 0.478 -1.455 0.00 0.00 +0.139 C BRANCH 13 14 ATOM 14 C LIG 1 3.869 0.933 -0.574 0.00 0.00 -0.030 A ATOM 15 C LIG 1 5.043 0.177 -0.495 0.00 0.00 +0.013 A ATOM 16 C LIG 1 6.103 0.562 0.334 0.00 0.00 -0.013 A ATOM 17 C LIG 1 5.993 1.716 1.127 0.00 0.00 +0.022 A ATOM 18 C LIG 1 7.105 2.048 1.934 0.00 0.00 +0.124 A ATOM 19 N LIG 1 8.231 1.317 1.969 0.00 0.00 -0.240 NA ATOM 20 C LIG 1 8.296 0.225 1.194 0.00 0.00 +0.113 A ATOM 21 C LIG 1 4.793 2.458 1.055 0.00 0.00 +0.012 A ATOM 22 C LIG 1 7.270 -0.194 0.377 0.00 0.00 +0.028 A ATOM 23 C LIG 1 3.748 2.069 0.217 0.00 0.00 +0.006 A BRANCH 18 24 ATOM 24 N LIG 1 7.070 3.148 2.792 0.00 0.00 -0.343 N ATOM 25 H LIG 1 6.896 3.986 2.242 0.00 0.00 +0.144 HD ATOM 26 H LIG 1 6.322 3.027 3.463 0.00 0.00 +0.144 HD ENDBRANCH 18 24 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 3 9 BRANCH 5 27 ATOM 27 O LIG 1 -1.003 -3.073 -3.221 0.00 0.00 -0.387 OA ATOM 28 H LIG 1 -0.402 -2.306 -3.227 0.00 0.00 +0.210 HD ENDBRANCH 5 27 BRANCH 1 29 ATOM 29 C LIG 1 -2.798 0.261 0.296 0.00 0.00 +0.144 C BRANCH 29 30 ATOM 30 C LIG 1 -3.040 1.288 1.442 0.00 0.00 +0.012 C ATOM 31 C LIG 1 -2.256 2.602 1.300 0.00 0.00 +0.009 C BRANCH 30 33 ATOM 32 C LIG 1 -3.640 -0.511 3.181 0.00 0.00 +0.004 C ATOM 33 C LIG 1 -2.804 0.721 2.860 0.00 0.00 +0.002 C ENDBRANCH 30 33 ENDBRANCH 29 30 BRANCH 29 34 ATOM 34 N LIG 1 -3.051 0.794 -1.052 0.00 0.00 -0.298 NA ATOM 35 H LIG 1 -2.447 1.586 -1.266 0.00 0.00 +0.123 HD BRANCH 34 36 ATOM 36 C LIG 1 -4.447 1.023 -1.476 0.00 0.00 +0.118 C ATOM 37 C LIG 1 -4.834 2.500 -1.327 0.00 0.00 +0.030 C BRANCH 36 38 ATOM 38 C LIG 1 -5.562 0.121 -0.895 0.00 0.00 +0.357 C ATOM 39 F LIG 1 -5.247 -1.185 -1.085 0.00 0.00 -0.208 F ATOM 40 F LIG 1 -6.726 0.337 -1.560 0.00 0.00 -0.208 F ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 29 34 ENDBRANCH 1 29 TORSDOF 11