REMARK Name = BDB062722 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.567 -1.008 0.602 0.00 0.00 -0.291 N ATOM 2 C LIG 1 1.591 -1.878 0.146 0.00 0.00 +0.247 C ATOM 3 O LIG 1 1.821 -3.030 -0.207 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 0.196 -1.350 0.081 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -0.855 -2.261 -0.108 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -2.179 -1.817 -0.197 0.00 0.00 -0.026 A ATOM 7 C LIG 1 -2.430 -0.440 -0.112 0.00 0.00 +0.014 A ATOM 8 C LIG 1 -1.385 0.481 0.069 0.00 0.00 -0.010 A ATOM 9 C LIG 1 -0.058 0.030 0.181 0.00 0.00 -0.026 A ATOM 10 C LIG 1 1.115 0.967 0.336 0.00 0.00 +0.055 C ATOM 11 C LIG 1 2.225 0.301 1.138 0.00 0.00 +0.113 C ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 -1.724 1.886 0.121 0.00 0.00 +0.032 A ATOM 13 C LIG 1 -1.731 2.881 -0.898 0.00 0.00 +0.173 A ATOM 14 N LIG 1 -2.135 4.068 -0.397 0.00 0.00 -0.167 NA ATOM 15 N LIG 1 -2.396 3.815 0.898 0.00 0.00 -0.273 N ATOM 16 C LIG 1 -2.876 4.880 1.746 0.00 0.00 +0.172 C ATOM 17 C LIG 1 -2.169 2.521 1.258 0.00 0.00 +0.117 A BRANCH 13 18 ATOM 18 C LIG 1 -1.355 2.679 -2.340 0.00 0.00 +0.437 C ATOM 19 F LIG 1 -1.554 3.778 -3.117 0.00 0.00 -0.164 F ATOM 20 F LIG 1 -2.071 1.671 -2.912 0.00 0.00 -0.164 F ATOM 21 F LIG 1 -0.043 2.342 -2.477 0.00 0.00 -0.164 F ENDBRANCH 13 18 ENDBRANCH 8 12 BRANCH 1 22 ATOM 22 C LIG 1 3.952 -1.457 0.715 0.00 0.00 +0.163 C BRANCH 22 26 ATOM 23 C LIG 1 7.255 1.878 -0.660 0.00 0.00 +0.065 C ATOM 24 C LIG 1 6.381 0.718 -1.034 0.00 0.00 +0.039 A ATOM 25 N LIG 1 5.617 0.176 -0.055 0.00 0.00 -0.255 NA ATOM 26 C LIG 1 4.824 -0.879 -0.378 0.00 0.00 +0.059 A ATOM 27 C LIG 1 4.762 -1.401 -1.667 0.00 0.00 +0.025 A ATOM 28 C LIG 1 5.552 -0.832 -2.659 0.00 0.00 +0.004 A ATOM 29 C LIG 1 6.375 0.242 -2.341 0.00 0.00 +0.023 A ENDBRANCH 22 26 ENDBRANCH 1 22 BRANCH 6 30 ATOM 30 C LIG 1 -3.304 -2.803 -0.397 0.00 0.00 +0.158 C BRANCH 30 31 ATOM 31 N LIG 1 -4.217 -2.820 0.736 0.00 0.00 -0.330 N ATOM 32 C LIG 1 -5.528 -2.397 0.758 0.00 0.00 +0.107 A ATOM 33 C LIG 1 -6.245 -1.829 -0.411 0.00 0.00 +0.086 C ATOM 34 N LIG 1 -6.048 -2.573 1.957 0.00 0.00 -0.241 NA ATOM 35 C LIG 1 -5.063 -3.141 2.718 0.00 0.00 +0.130 A ATOM 36 C LIG 1 -3.920 -3.314 1.979 0.00 0.00 +0.107 A ENDBRANCH 30 31 ENDBRANCH 6 30 TORSDOF 6