REMARK Name = BDB042054 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.324 -0.987 -2.158 0.00 0.00 +0.247 C ATOM 2 N LIG 1 -0.884 -0.666 -1.547 0.00 0.00 -0.295 N ATOM 3 C LIG 1 -2.111 -1.209 -2.124 0.00 0.00 +0.123 C ATOM 4 C LIG 1 -3.196 -1.474 -1.066 0.00 0.00 +0.104 C ATOM 5 N LIG 1 -3.478 -0.278 -0.224 0.00 0.00 -0.289 NA ATOM 6 C LIG 1 -2.202 0.115 0.427 0.00 0.00 +0.104 C ATOM 7 C LIG 1 -1.083 0.422 -0.587 0.00 0.00 +0.123 C ATOM 8 O LIG 1 0.457 -1.883 -2.986 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 15 ATOM 9 N LIG 1 5.758 0.572 -0.089 0.00 0.00 -0.282 N ATOM 10 C LIG 1 5.127 1.637 -0.709 0.00 0.00 +0.248 C ATOM 11 O LIG 1 5.559 2.758 -0.897 0.00 0.00 -0.270 OA ATOM 12 C LIG 1 3.814 1.154 -1.151 0.00 0.00 +0.042 A ATOM 13 C LIG 1 3.719 -0.200 -0.825 0.00 0.00 -0.017 A ATOM 14 C LIG 1 2.579 -0.915 -1.143 0.00 0.00 +0.019 A ATOM 15 C LIG 1 1.536 -0.230 -1.785 0.00 0.00 +0.037 A ATOM 16 C LIG 1 1.653 1.133 -2.134 0.00 0.00 +0.014 A ATOM 17 C LIG 1 2.809 1.844 -1.806 0.00 0.00 +0.014 A ATOM 18 C LIG 1 4.973 -0.656 -0.153 0.00 0.00 +0.144 C BRANCH 9 25 ATOM 19 O LIG 1 10.973 -0.844 0.968 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 9.860 -0.367 0.774 0.00 0.00 +0.219 C ATOM 21 N LIG 1 8.856 -0.522 1.696 0.00 0.00 -0.255 N ATOM 22 H LIG 1 9.086 -1.098 2.494 0.00 0.00 +0.158 HD ATOM 23 C LIG 1 7.516 -0.252 1.526 0.00 0.00 +0.240 C ATOM 24 O LIG 1 6.697 -0.677 2.337 0.00 0.00 -0.273 OA ATOM 25 C LIG 1 7.161 0.622 0.312 0.00 0.00 +0.163 C ATOM 26 C LIG 1 8.076 0.263 -0.860 0.00 0.00 +0.041 C ATOM 27 C LIG 1 9.529 0.446 -0.454 0.00 0.00 +0.098 C ENDBRANCH 9 25 ENDBRANCH 1 15 BRANCH 5 28 ATOM 28 C LIG 1 -4.532 -0.579 0.794 0.00 0.00 +0.117 C BRANCH 28 29 ATOM 29 C LIG 1 -5.859 -1.052 0.182 0.00 0.00 -0.026 A ATOM 30 C LIG 1 -6.447 -0.389 -0.913 0.00 0.00 +0.008 A ATOM 31 C LIG 1 -7.664 -0.824 -1.440 0.00 0.00 +0.038 A ATOM 32 C LIG 1 -8.303 -1.919 -0.873 0.00 0.00 +0.123 A ATOM 33 F LIG 1 -9.471 -2.336 -1.379 0.00 0.00 -0.205 F ATOM 34 C LIG 1 -7.750 -2.587 0.211 0.00 0.00 +0.038 A ATOM 35 C LIG 1 -6.532 -2.155 0.741 0.00 0.00 +0.008 A ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 C LIG 1 -4.810 0.592 1.749 0.00 0.00 -0.026 A ATOM 37 C LIG 1 -4.897 0.359 3.134 0.00 0.00 +0.008 A ATOM 38 C LIG 1 -5.167 1.407 4.016 0.00 0.00 +0.038 A ATOM 39 C LIG 1 -5.355 2.691 3.519 0.00 0.00 +0.123 A ATOM 40 F LIG 1 -5.613 3.695 4.367 0.00 0.00 -0.205 F ATOM 41 C LIG 1 -5.282 2.948 2.157 0.00 0.00 +0.038 A ATOM 42 C LIG 1 -5.013 1.902 1.273 0.00 0.00 +0.008 A ENDBRANCH 28 36 ENDBRANCH 5 28 TORSDOF 5