REMARK Name = BDB021292 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.772 -0.353 -3.340 0.00 0.00 +0.159 A ATOM 2 N LIG 1 1.903 -0.134 -2.594 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 1.497 -0.125 -1.338 0.00 0.00 +0.151 A ATOM 4 N LIG 1 0.134 -0.338 -1.250 0.00 0.00 -0.270 N ATOM 5 C LIG 1 -0.558 -0.375 -0.022 0.00 0.00 +0.202 A ATOM 6 N LIG 1 0.102 -0.178 1.086 0.00 0.00 -0.223 NA ATOM 7 C LIG 1 1.460 0.044 1.011 0.00 0.00 +0.126 A ATOM 8 C LIG 1 2.205 0.066 -0.116 0.00 0.00 +0.045 A ATOM 9 C LIG 1 -0.338 -0.478 -2.535 0.00 0.00 +0.134 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 3.659 0.322 -0.025 0.00 0.00 +0.006 A ATOM 11 C LIG 1 4.481 -0.317 0.908 0.00 0.00 +0.026 A ATOM 12 C LIG 1 5.862 -0.051 0.953 0.00 0.00 +0.095 A ATOM 13 C LIG 1 6.381 0.862 0.048 0.00 0.00 +0.128 A ATOM 14 N LIG 1 5.617 1.488 -0.865 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 4.292 1.201 -0.895 0.00 0.00 +0.121 A BRANCH 12 16 ATOM 16 C LIG 1 6.736 -0.713 1.971 0.00 0.00 +0.421 C ATOM 17 F LIG 1 6.152 -1.815 2.529 0.00 0.00 -0.166 F ATOM 18 F LIG 1 7.049 0.097 3.019 0.00 0.00 -0.166 F ATOM 19 F LIG 1 7.921 -1.160 1.463 0.00 0.00 -0.166 F ENDBRANCH 12 16 BRANCH 13 20 ATOM 20 N LIG 1 7.717 1.236 0.034 0.00 0.00 -0.343 N ATOM 21 H LIG 1 7.838 1.887 -0.740 0.00 0.00 +0.144 HD ATOM 22 H LIG 1 8.351 0.446 -0.049 0.00 0.00 +0.144 HD ENDBRANCH 13 20 ENDBRANCH 8 10 BRANCH 1 24 ATOM 23 N LIG 1 0.808 -0.485 -5.929 0.00 0.00 -0.189 NA ATOM 24 C LIG 1 0.814 -0.422 -4.769 0.00 0.00 +0.121 C ENDBRANCH 1 24 BRANCH 5 25 ATOM 25 N LIG 1 -1.916 -0.610 -0.035 0.00 0.00 -0.310 N ATOM 26 H LIG 1 -2.295 -1.101 -0.837 0.00 0.00 +0.149 HD BRANCH 25 27 ATOM 27 C LIG 1 -2.638 -0.897 1.193 0.00 0.00 +0.143 C BRANCH 27 28 ATOM 28 C LIG 1 -4.114 -0.862 0.922 0.00 0.00 +0.012 A ATOM 29 C LIG 1 -4.802 0.329 0.708 0.00 0.00 +0.005 A ATOM 30 C LIG 1 -4.302 1.724 0.650 0.00 0.00 +0.080 C ATOM 31 C LIG 1 -5.639 2.466 0.686 0.00 0.00 +0.234 C ATOM 32 O LIG 1 -6.683 1.580 0.220 0.00 0.00 -0.491 OA ATOM 33 C LIG 1 -6.162 0.329 0.424 0.00 0.00 +0.124 A ATOM 34 C LIG 1 -6.897 -0.836 0.336 0.00 0.00 +0.049 A ATOM 35 C LIG 1 -6.230 -2.041 0.553 0.00 0.00 +0.042 A ATOM 36 C LIG 1 -4.858 -2.046 0.840 0.00 0.00 +0.129 A ATOM 37 F LIG 1 -4.248 -3.226 1.020 0.00 0.00 -0.205 F ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 5 25 TORSDOF 7