REMARK Name = BDB042181 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.177 0.976 1.947 0.00 0.00 +0.122 C ENDROOT BRANCH 1 8 ATOM 2 N LIG 1 5.979 -0.370 0.680 0.00 0.00 -0.282 N ATOM 3 C LIG 1 5.505 -1.104 1.758 0.00 0.00 +0.248 C ATOM 4 O LIG 1 6.097 -1.933 2.420 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 4.114 -0.693 1.972 0.00 0.00 +0.044 A ATOM 6 C LIG 1 3.775 0.221 0.976 0.00 0.00 -0.018 A ATOM 7 C LIG 1 2.506 0.775 0.938 0.00 0.00 +0.013 A ATOM 8 C LIG 1 1.571 0.384 1.917 0.00 0.00 +0.002 A ATOM 9 C LIG 1 1.959 -0.535 2.917 0.00 0.00 +0.129 A ATOM 10 F LIG 1 1.079 -0.890 3.865 0.00 0.00 -0.205 F ATOM 11 C LIG 1 3.233 -1.091 2.955 0.00 0.00 +0.052 A ATOM 12 C LIG 1 4.932 0.429 0.056 0.00 0.00 +0.144 C BRANCH 2 19 ATOM 13 O LIG 1 9.868 -0.881 -3.145 0.00 0.00 -0.275 OA ATOM 14 C LIG 1 9.149 -0.869 -2.151 0.00 0.00 +0.219 C ATOM 15 N LIG 1 8.138 -1.783 -1.998 0.00 0.00 -0.255 N ATOM 16 H LIG 1 7.992 -2.388 -2.796 0.00 0.00 +0.158 HD ATOM 17 C LIG 1 7.040 -1.636 -1.180 0.00 0.00 +0.240 C ATOM 18 O LIG 1 5.993 -2.226 -1.437 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 7.239 -0.698 0.022 0.00 0.00 +0.163 C ATOM 20 C LIG 1 7.997 0.543 -0.437 0.00 0.00 +0.041 C ATOM 21 C LIG 1 9.335 0.127 -1.030 0.00 0.00 +0.098 C ENDBRANCH 2 19 ENDBRANCH 1 8 BRANCH 1 22 ATOM 22 N LIG 1 -0.442 1.085 0.616 0.00 0.00 -0.296 NA ATOM 23 C LIG 1 -0.820 -0.229 0.051 0.00 0.00 +0.100 C ATOM 24 C LIG 1 -2.324 -0.561 0.174 0.00 0.00 +0.100 C ATOM 25 N LIG 1 -3.203 0.406 -0.531 0.00 0.00 -0.289 NA ATOM 26 C LIG 1 -2.598 1.762 -0.495 0.00 0.00 +0.100 C ATOM 27 C LIG 1 -1.607 1.990 0.667 0.00 0.00 +0.100 C BRANCH 25 28 ATOM 28 C LIG 1 -4.594 0.383 0.005 0.00 0.00 +0.117 C BRANCH 28 29 ATOM 29 C LIG 1 -5.564 1.291 -0.769 0.00 0.00 -0.026 A ATOM 30 C LIG 1 -5.506 1.415 -2.171 0.00 0.00 +0.008 A ATOM 31 C LIG 1 -6.411 2.229 -2.853 0.00 0.00 +0.038 A ATOM 32 C LIG 1 -7.384 2.918 -2.140 0.00 0.00 +0.123 A ATOM 33 F LIG 1 -8.252 3.700 -2.794 0.00 0.00 -0.205 F ATOM 34 C LIG 1 -7.471 2.806 -0.758 0.00 0.00 +0.038 A ATOM 35 C LIG 1 -6.567 1.993 -0.073 0.00 0.00 +0.008 A ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 C LIG 1 -5.193 -1.029 0.094 0.00 0.00 -0.026 A ATOM 37 C LIG 1 -5.229 -1.884 -1.024 0.00 0.00 +0.008 A ATOM 38 C LIG 1 -5.790 -3.158 -0.928 0.00 0.00 +0.038 A ATOM 39 C LIG 1 -6.320 -3.583 0.282 0.00 0.00 +0.123 A ATOM 40 F LIG 1 -6.858 -4.807 0.375 0.00 0.00 -0.205 F ATOM 41 C LIG 1 -6.301 -2.759 1.401 0.00 0.00 +0.038 A ATOM 42 C LIG 1 -5.741 -1.484 1.308 0.00 0.00 +0.008 A ENDBRANCH 28 36 ENDBRANCH 25 28 ENDBRANCH 1 22 TORSDOF 6