REMARK Name = BDB029333 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.118 0.199 -1.246 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.064 0.630 -1.853 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.319 0.912 -3.009 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.084 0.701 -0.799 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.412 1.070 -0.911 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.196 1.059 0.249 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -2.610 0.681 1.483 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -1.257 0.301 1.579 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -0.505 0.324 0.408 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.935 -0.013 0.187 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 4.773 -0.628 -1.696 0.00 0.00 -0.039 A ATOM 12 C LIG 1 3.478 -0.473 -1.151 0.00 0.00 +0.027 A ATOM 13 C LIG 1 2.380 0.025 -1.877 0.00 0.00 +0.037 A ATOM 14 C LIG 1 2.589 0.349 -3.217 0.00 0.00 +0.023 A ATOM 15 C LIG 1 3.849 0.208 -3.799 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.923 -0.265 -3.045 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 6.011 -1.177 -0.808 0.00 0.00 +0.005 C ATOM 18 C LIG 1 7.008 -2.130 -1.571 0.00 0.00 +0.030 C ATOM 19 C LIG 1 7.038 -3.072 -0.346 0.00 0.00 +0.093 C ATOM 20 C LIG 1 5.714 -2.425 0.109 0.00 0.00 +0.030 C BRANCH 19 21 ATOM 21 C LIG 1 8.161 -2.898 0.554 0.00 0.00 +0.066 C ATOM 22 N LIG 1 9.056 -2.712 1.268 0.00 0.00 -0.196 NA ENDBRANCH 19 21 BRANCH 17 23 ATOM 23 C LIG 1 6.743 0.018 -0.138 0.00 0.00 +0.088 C BRANCH 23 26 ATOM 24 C LIG 1 8.279 1.008 2.381 0.00 0.00 +0.151 C ATOM 25 N LIG 1 6.852 0.887 2.248 0.00 0.00 -0.320 N ATOM 26 C LIG 1 6.139 0.465 1.153 0.00 0.00 +0.134 A ATOM 27 N LIG 1 4.857 0.520 1.454 0.00 0.00 -0.135 NA ATOM 28 N LIG 1 4.729 0.957 2.748 0.00 0.00 -0.138 NA ATOM 29 C LIG 1 5.935 1.178 3.211 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 -0.643 -0.095 2.895 0.00 0.00 +0.418 C ATOM 31 F LIG 1 0.231 0.839 3.358 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -1.554 -0.282 3.890 0.00 0.00 -0.166 F ATOM 33 F LIG 1 0.059 -1.259 2.811 0.00 0.00 -0.166 F ENDBRANCH 8 30 BRANCH 6 34 ATOM 34 C LIG 1 -4.658 1.457 0.192 0.00 0.00 +0.119 C BRANCH 34 35 ATOM 35 N LIG 1 -5.561 0.392 0.650 0.00 0.00 -0.298 NA ATOM 36 C LIG 1 -6.893 0.897 0.996 0.00 0.00 +0.090 C ATOM 37 C LIG 1 -7.795 1.364 -0.166 0.00 0.00 +0.028 C ATOM 38 C LIG 1 -7.934 0.348 -1.312 0.00 0.00 +0.007 C ATOM 39 C LIG 1 -8.013 -1.115 -0.878 0.00 0.00 +0.002 C ATOM 40 C LIG 1 -6.763 -1.691 -0.198 0.00 0.00 +0.015 C ATOM 41 C LIG 1 -5.520 -0.794 -0.216 0.00 0.00 +0.085 C BRANCH 37 42 ATOM 42 C LIG 1 -9.185 1.737 0.379 0.00 0.00 +0.160 C BRANCH 42 43 ATOM 43 O LIG 1 -9.094 2.799 1.321 0.00 0.00 -0.395 OA ATOM 44 H LIG 1 -8.792 3.591 0.844 0.00 0.00 +0.209 HD ENDBRANCH 42 43 ENDBRANCH 37 42 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 10