REMARK Name = BDB010076 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.883 -2.221 -0.862 0.00 0.00 +0.144 A ATOM 2 N LIG 1 0.851 -1.298 -0.768 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.275 -1.960 -0.322 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.132 -3.279 -0.226 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.666 -4.295 0.137 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.921 -3.878 0.386 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.407 -2.621 0.325 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.588 -1.609 -0.018 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.444 -3.428 -0.554 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 6.183 0.340 -0.440 0.00 0.00 +0.044 C ATOM 11 C LIG 1 5.338 -0.687 -1.135 0.00 0.00 -0.050 A ATOM 12 C LIG 1 4.040 -0.960 -0.682 0.00 0.00 +0.015 A ATOM 13 C LIG 1 3.249 -1.935 -1.306 0.00 0.00 +0.018 A ATOM 14 C LIG 1 3.793 -2.673 -2.364 0.00 0.00 +0.011 A ATOM 15 C LIG 1 5.090 -2.420 -2.812 0.00 0.00 +0.001 A ATOM 16 C LIG 1 5.859 -1.430 -2.201 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 -2.871 -4.973 0.792 0.00 0.00 +0.375 C ATOM 18 O LIG 1 -4.047 -4.832 1.079 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 -2.241 -6.182 0.807 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 -1.296 -6.075 0.547 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 -2.056 -0.303 -0.063 0.00 0.00 -0.324 N ATOM 22 H LIG 1 -1.360 0.380 0.211 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 -3.388 -0.016 0.496 0.00 0.00 +0.074 C ATOM 24 C LIG 1 -3.267 0.115 2.022 0.00 0.00 +0.028 C BRANCH 23 25 ATOM 25 C LIG 1 -3.989 1.254 -0.209 0.00 0.00 -0.020 C ATOM 26 C LIG 1 -3.147 2.523 0.023 0.00 0.00 +0.012 C ATOM 27 C LIG 1 -4.083 1.004 -1.731 0.00 0.00 +0.012 C ATOM 28 C LIG 1 -5.418 1.523 0.307 0.00 0.00 +0.012 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 29 ATOM 29 C LIG 1 0.899 0.082 -1.236 0.00 0.00 +0.159 C BRANCH 29 30 ATOM 30 C LIG 1 1.051 1.123 -0.145 0.00 0.00 -0.028 A ATOM 31 C LIG 1 1.015 2.474 -0.528 0.00 0.00 +0.006 A ATOM 32 C LIG 1 1.130 3.495 0.420 0.00 0.00 +0.013 A ATOM 33 C LIG 1 1.293 3.191 1.777 0.00 0.00 +0.055 A ATOM 34 C LIG 1 1.327 1.845 2.165 0.00 0.00 +0.013 A ATOM 35 C LIG 1 1.213 0.824 1.216 0.00 0.00 +0.006 A BRANCH 33 36 ATOM 36 C LIG 1 1.396 4.298 2.799 0.00 0.00 +0.417 C ATOM 37 F LIG 1 1.957 3.897 3.973 0.00 0.00 -0.166 F ATOM 38 F LIG 1 0.180 4.817 3.121 0.00 0.00 -0.166 F ATOM 39 F LIG 1 2.150 5.347 2.366 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 9