REMARK Name = BDB047967 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.687 -2.006 -0.787 0.00 0.00 +0.152 C ATOM 2 N LIG 1 -2.668 -1.040 -0.435 0.00 0.00 -0.313 N ATOM 3 C LIG 1 -2.880 0.272 -0.041 0.00 0.00 +0.066 A ATOM 4 C LIG 1 -1.601 0.821 0.198 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -1.526 2.160 0.650 0.00 0.00 +0.011 A ATOM 6 C LIG 1 -2.679 2.924 0.830 0.00 0.00 +0.002 A ATOM 7 C LIG 1 -3.924 2.373 0.574 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -0.621 -0.190 -0.081 0.00 0.00 +0.073 A ATOM 9 C LIG 1 -4.050 1.048 0.140 0.00 0.00 +0.042 A ATOM 10 BR LIG 1 -5.815 0.425 -0.160 0.00 0.00 -0.048 Br ATOM 11 C LIG 1 -1.328 -1.326 -0.436 0.00 0.00 +0.203 A ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 0.827 -0.163 -0.028 0.00 0.00 +0.124 C ATOM 13 C LIG 1 1.784 1.025 0.090 0.00 0.00 +0.214 C ATOM 14 O LIG 1 1.536 2.205 0.136 0.00 0.00 -0.285 OA ATOM 15 C LIG 1 3.101 0.413 0.094 0.00 0.00 +0.049 A ATOM 16 C LIG 1 2.861 -0.951 -0.029 0.00 0.00 +0.076 A ATOM 17 C LIG 1 3.929 -1.827 -0.062 0.00 0.00 +0.028 A ATOM 18 C LIG 1 5.226 -1.302 0.030 0.00 0.00 +0.002 A ATOM 19 C LIG 1 5.440 0.085 0.151 0.00 0.00 +0.001 A ATOM 20 C LIG 1 4.362 0.969 0.184 0.00 0.00 +0.014 A ATOM 21 N LIG 1 1.498 -1.293 -0.109 0.00 0.00 -0.243 NA ENDBRANCH 8 12 BRANCH 11 22 ATOM 22 O LIG 1 -0.890 -2.544 -0.755 0.00 0.00 -0.493 OA ATOM 23 H LIG 1 0.085 -2.527 -0.634 0.00 0.00 +0.294 HD ENDBRANCH 11 22 TORSDOF 2