REMARK Name = BDB010058 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.085 -1.728 0.059 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -1.093 -0.805 -0.238 0.00 0.00 -0.315 N ATOM 3 C LIG 1 0.118 -1.333 0.161 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.208 -2.587 0.646 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.683 -3.475 1.104 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 1.942 -3.026 1.024 0.00 0.00 +0.242 A ATOM 7 N LIG 1 2.352 -1.816 0.573 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.448 -0.919 0.137 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -1.550 -2.814 0.586 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -6.204 -3.572 -2.064 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -5.522 -2.479 -1.296 0.00 0.00 -0.050 A ATOM 12 C LIG 1 -4.160 -2.581 -0.979 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -3.513 -1.583 -0.235 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -4.261 -0.496 0.232 0.00 0.00 +0.011 A ATOM 15 C LIG 1 -5.620 -0.393 -0.067 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -6.248 -1.379 -0.827 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 3.006 -3.984 1.491 0.00 0.00 +0.375 C ATOM 18 O LIG 1 2.839 -5.102 1.950 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 4.264 -3.500 1.361 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 4.827 -4.228 1.695 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 1.834 0.337 -0.307 0.00 0.00 -0.324 N ATOM 22 H LIG 1 1.177 1.050 -0.011 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 3.213 0.811 -0.210 0.00 0.00 +0.075 C ATOM 24 C LIG 1 4.223 0.037 -1.072 0.00 0.00 +0.006 C ATOM 25 C LIG 1 4.249 0.496 -2.523 0.00 0.00 +0.009 C ATOM 26 C LIG 1 5.544 0.292 -0.348 0.00 0.00 +0.005 C ATOM 27 C LIG 1 5.160 0.190 1.122 0.00 0.00 +0.002 C ATOM 28 C LIG 1 3.782 0.842 1.216 0.00 0.00 +0.022 C ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 29 ATOM 29 C LIG 1 -1.275 0.423 -1.002 0.00 0.00 +0.159 C BRANCH 29 30 ATOM 30 C LIG 1 -1.234 1.695 -0.180 0.00 0.00 -0.028 A ATOM 31 C LIG 1 -1.131 2.916 -0.867 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -1.086 4.130 -0.176 0.00 0.00 +0.013 A ATOM 33 C LIG 1 -1.142 4.155 1.223 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -1.263 2.941 1.913 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -1.308 1.727 1.221 0.00 0.00 +0.006 A BRANCH 33 36 ATOM 36 C LIG 1 -1.118 5.466 1.971 0.00 0.00 +0.417 C ATOM 37 F LIG 1 -0.563 5.364 3.211 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -2.366 5.977 2.159 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -0.409 6.434 1.326 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 8