REMARK Name = BDB010183 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.615 -0.897 -1.382 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -1.261 -0.603 -1.541 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.370 -1.612 -1.882 0.00 0.00 +0.185 A ATOM 4 N LIG 1 0.905 -1.150 -1.984 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 0.833 0.142 -1.773 0.00 0.00 +0.201 A ATOM 6 N LIG 1 -0.714 -2.892 -2.086 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -2.025 -3.087 -1.946 0.00 0.00 +0.242 A ATOM 8 N LIG 1 -0.457 0.515 -1.433 0.00 0.00 -0.303 N ATOM 9 N LIG 1 -2.979 -2.175 -1.618 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 1.869 1.033 -1.799 0.00 0.00 -0.298 N ATOM 11 C LIG 1 3.202 0.442 -1.438 0.00 0.00 +0.080 C ATOM 12 C LIG 1 4.333 1.393 -1.871 0.00 0.00 +0.023 C ATOM 13 C LIG 1 4.342 1.595 -3.387 0.00 0.00 +0.003 C ATOM 14 C LIG 1 2.942 1.516 -3.989 0.00 0.00 +0.019 C ATOM 15 C LIG 1 1.885 1.934 -2.976 0.00 0.00 +0.108 C BRANCH 11 16 ATOM 16 C LIG 1 3.255 0.190 0.090 0.00 0.00 +0.057 C BRANCH 16 17 ATOM 17 C LIG 1 4.441 -0.635 0.535 0.00 0.00 -0.045 A ATOM 18 C LIG 1 5.484 -0.055 1.270 0.00 0.00 +0.016 A ATOM 19 C LIG 1 6.587 -0.821 1.685 0.00 0.00 +0.055 A ATOM 20 C LIG 1 6.637 -2.180 1.342 0.00 0.00 +0.012 A ATOM 21 C LIG 1 5.601 -2.765 0.616 0.00 0.00 +0.001 A ATOM 22 C LIG 1 4.508 -1.998 0.216 0.00 0.00 +0.004 A BRANCH 19 23 ATOM 23 C LIG 1 7.715 -0.179 2.454 0.00 0.00 +0.417 C ATOM 24 F LIG 1 7.293 0.808 3.294 0.00 0.00 -0.166 F ATOM 25 F LIG 1 8.407 -1.057 3.232 0.00 0.00 -0.166 F ATOM 26 F LIG 1 8.635 0.400 1.634 0.00 0.00 -0.166 F ENDBRANCH 19 23 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 5 10 BRANCH 1 27 ATOM 27 N LIG 1 -3.575 0.036 -1.028 0.00 0.00 -0.324 N ATOM 28 H LIG 1 -3.209 0.841 -0.541 0.00 0.00 +0.148 HD BRANCH 27 30 ATOM 29 C LIG 1 -5.924 0.570 -0.951 0.00 0.00 +0.028 C ATOM 30 C LIG 1 -4.854 -0.420 -0.476 0.00 0.00 +0.072 C BRANCH 30 31 ATOM 31 C LIG 1 -4.819 -0.424 1.063 0.00 0.00 +0.009 C ATOM 32 C LIG 1 -3.891 -1.444 1.785 0.00 0.00 +0.005 C ATOM 33 C LIG 1 -5.096 -2.397 1.871 0.00 0.00 +0.001 C ATOM 34 C LIG 1 -6.000 -1.154 1.768 0.00 0.00 +0.005 C ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 1 27 BRANCH 7 35 ATOM 35 C LIG 1 -2.558 -4.479 -2.163 0.00 0.00 +0.375 C ATOM 36 O LIG 1 -1.909 -5.471 -2.442 0.00 0.00 -0.242 OA BRANCH 35 37 ATOM 37 O LIG 1 -3.914 -4.497 -2.002 0.00 0.00 -0.475 OA ATOM 38 H LIG 1 -4.224 -3.585 -1.790 0.00 0.00 +0.296 HD ENDBRANCH 35 37 ENDBRANCH 7 35 BRANCH 8 39 ATOM 39 C LIG 1 -0.860 1.851 -1.018 0.00 0.00 +0.160 C BRANCH 39 40 ATOM 40 C LIG 1 -1.251 1.956 0.442 0.00 0.00 -0.028 A ATOM 41 C LIG 1 -0.638 1.191 1.446 0.00 0.00 +0.006 A ATOM 42 C LIG 1 -1.030 1.320 2.781 0.00 0.00 +0.013 A ATOM 43 C LIG 1 -2.033 2.227 3.148 0.00 0.00 +0.055 A ATOM 44 C LIG 1 -2.616 3.024 2.154 0.00 0.00 +0.013 A ATOM 45 C LIG 1 -2.226 2.894 0.819 0.00 0.00 +0.006 A BRANCH 43 46 ATOM 46 C LIG 1 -2.447 2.377 4.591 0.00 0.00 +0.417 C ATOM 47 F LIG 1 -1.768 3.372 5.225 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -3.769 2.678 4.732 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -2.243 1.251 5.329 0.00 0.00 -0.166 F ENDBRANCH 43 46 ENDBRANCH 39 40 ENDBRANCH 8 39 TORSDOF 12