REMARK Name = BDB042043 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.598 0.228 0.197 0.00 0.00 -0.282 N ATOM 2 C LIG 1 5.342 -1.024 -0.345 0.00 0.00 +0.248 C ATOM 3 O LIG 1 6.131 -1.903 -0.629 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 3.889 -1.124 -0.511 0.00 0.00 +0.044 A ATOM 5 C LIG 1 3.137 -2.139 -1.067 0.00 0.00 +0.014 A ATOM 6 C LIG 1 1.747 -1.971 -1.095 0.00 0.00 +0.012 A ATOM 7 C LIG 1 1.129 -0.808 -0.567 0.00 0.00 +0.014 A ATOM 8 C LIG 1 1.950 0.195 -0.017 0.00 0.00 +0.136 A ATOM 9 F LIG 1 1.429 1.317 0.502 0.00 0.00 -0.205 F ATOM 10 C LIG 1 3.318 0.029 0.010 0.00 0.00 +0.018 A ATOM 11 C LIG 1 4.369 0.924 0.561 0.00 0.00 +0.147 C ENDROOT BRANCH 1 18 ATOM 12 O LIG 1 10.727 0.209 2.208 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 9.600 0.284 1.728 0.00 0.00 +0.219 C ATOM 14 N LIG 1 8.505 -0.166 2.421 0.00 0.00 -0.255 N ATOM 15 H LIG 1 8.692 -0.588 3.320 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 7.178 -0.043 2.079 0.00 0.00 +0.240 C ATOM 17 O LIG 1 6.298 -0.378 2.872 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 6.890 0.642 0.734 0.00 0.00 +0.163 C ATOM 19 C LIG 1 8.054 0.432 -0.234 0.00 0.00 +0.041 C ATOM 20 C LIG 1 9.335 0.952 0.398 0.00 0.00 +0.098 C ENDBRANCH 1 18 BRANCH 7 21 ATOM 21 C LIG 1 -0.342 -0.657 -0.631 0.00 0.00 -0.039 C ATOM 22 C LIG 1 -0.917 0.685 -1.012 0.00 0.00 +0.051 C ATOM 23 C LIG 1 -2.386 0.582 -1.459 0.00 0.00 +0.090 C ATOM 24 N LIG 1 -3.181 -0.170 -0.466 0.00 0.00 -0.288 NA ATOM 25 C LIG 1 -2.679 -1.559 -0.408 0.00 0.00 +0.113 C ATOM 26 C LIG 1 -1.178 -1.677 -0.362 0.00 0.00 -0.007 C BRANCH 24 27 ATOM 27 C LIG 1 -4.638 -0.136 -0.796 0.00 0.00 +0.117 C BRANCH 27 28 ATOM 28 C LIG 1 -5.226 1.283 -0.830 0.00 0.00 -0.026 A ATOM 29 C LIG 1 -6.136 1.638 -1.841 0.00 0.00 +0.005 A ATOM 30 C LIG 1 -6.696 2.917 -1.879 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -6.360 3.856 -0.907 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -5.467 3.519 0.107 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -4.906 2.241 0.148 0.00 0.00 +0.005 A ENDBRANCH 27 28 BRANCH 27 34 ATOM 34 C LIG 1 -5.500 -1.018 0.119 0.00 0.00 -0.026 A ATOM 35 C LIG 1 -5.423 -0.924 1.520 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -6.223 -1.727 2.335 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -7.115 -2.631 1.763 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -7.209 -2.733 0.376 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -6.410 -1.932 -0.441 0.00 0.00 +0.005 A ENDBRANCH 27 34 ENDBRANCH 24 27 ENDBRANCH 7 21 TORSDOF 5