REMARK Name = BDB029329 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.079 0.036 1.013 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.153 -0.698 1.762 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.050 -0.870 2.962 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 0.779 -1.311 0.807 0.00 0.00 +0.043 A ATOM 5 C LIG 1 1.876 -2.112 1.069 0.00 0.00 +0.018 A ATOM 6 C LIG 1 2.620 -2.580 -0.022 0.00 0.00 -0.032 A ATOM 7 C LIG 1 2.226 -2.230 -1.337 0.00 0.00 +0.017 A ATOM 8 C LIG 1 1.108 -1.410 -1.585 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.394 -0.957 -0.480 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.813 -0.078 -0.418 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -4.126 2.268 1.080 0.00 0.00 -0.039 A ATOM 12 C LIG 1 -3.010 1.508 0.650 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -2.158 0.808 1.523 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -2.427 0.896 2.889 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -3.515 1.635 3.358 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -4.352 2.303 2.466 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 -5.105 3.000 0.012 0.00 0.00 +0.005 C ATOM 18 C LIG 1 -4.412 3.794 -1.162 0.00 0.00 +0.030 C ATOM 19 C LIG 1 -4.466 5.053 -0.267 0.00 0.00 +0.093 C ATOM 20 C LIG 1 -5.684 4.403 0.430 0.00 0.00 +0.030 C BRANCH 19 21 ATOM 21 C LIG 1 -4.727 6.303 -0.945 0.00 0.00 +0.066 C ATOM 22 N LIG 1 -4.944 7.312 -1.473 0.00 0.00 -0.196 NA ENDBRANCH 19 21 BRANCH 17 23 ATOM 23 C LIG 1 -6.216 2.027 -0.440 0.00 0.00 +0.088 C BRANCH 23 26 ATOM 24 C LIG 1 -6.319 -0.911 0.613 0.00 0.00 +0.151 C ATOM 25 N LIG 1 -5.722 -0.463 -0.618 0.00 0.00 -0.320 N ATOM 26 C LIG 1 -5.670 0.816 -1.113 0.00 0.00 +0.134 A ATOM 27 N LIG 1 -5.008 0.793 -2.255 0.00 0.00 -0.135 NA ATOM 28 N LIG 1 -4.614 -0.501 -2.499 0.00 0.00 -0.138 NA ATOM 29 C LIG 1 -5.056 -1.244 -1.511 0.00 0.00 +0.224 A ENDBRANCH 23 26 ENDBRANCH 17 23 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 30 ATOM 30 C LIG 1 0.691 -1.053 -2.987 0.00 0.00 +0.418 C ATOM 31 F LIG 1 0.454 0.281 -3.133 0.00 0.00 -0.166 F ATOM 32 F LIG 1 1.616 -1.375 -3.932 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -0.458 -1.683 -3.351 0.00 0.00 -0.166 F ENDBRANCH 8 30 BRANCH 6 34 ATOM 34 C LIG 1 3.846 -3.447 0.197 0.00 0.00 +0.119 C BRANCH 34 35 ATOM 35 N LIG 1 5.088 -2.816 -0.288 0.00 0.00 -0.296 NA ATOM 36 C LIG 1 5.414 -1.613 0.505 0.00 0.00 +0.092 C ATOM 37 C LIG 1 6.860 -1.071 0.447 0.00 0.00 +0.054 C ATOM 38 C LIG 1 7.454 -1.126 -0.958 0.00 0.00 +0.166 C ATOM 39 O LIG 1 8.083 -2.390 -1.169 0.00 0.00 -0.378 OA ATOM 40 C LIG 1 7.172 -3.439 -1.487 0.00 0.00 +0.175 C ATOM 41 C LIG 1 6.187 -3.792 -0.358 0.00 0.00 +0.113 C BRANCH 37 42 ATOM 42 C LIG 1 6.894 0.367 0.980 0.00 0.00 +0.162 C BRANCH 42 43 ATOM 43 O LIG 1 6.449 0.412 2.330 0.00 0.00 -0.395 OA ATOM 44 H LIG 1 7.167 0.060 2.885 0.00 0.00 +0.209 HD ENDBRANCH 42 43 ENDBRANCH 37 42 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 10