REMARK Name = BDB007123 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.924 0.277 3.773 0.00 0.00 +0.046 C ATOM 2 C LIG 1 3.592 0.021 2.343 0.00 0.00 -0.022 A ATOM 3 C LIG 1 2.384 0.386 1.673 0.00 0.00 +0.004 A ATOM 4 C LIG 1 2.491 -0.032 0.345 0.00 0.00 +0.050 A ATOM 5 C LIG 1 1.460 0.193 -0.587 0.00 0.00 +0.027 A ATOM 6 C LIG 1 0.300 0.843 -0.153 0.00 0.00 +0.015 A ATOM 7 C LIG 1 0.162 1.254 1.174 0.00 0.00 +0.037 A ATOM 8 N LIG 1 3.732 -0.632 0.208 0.00 0.00 -0.339 N ATOM 9 C LIG 1 1.205 1.043 2.087 0.00 0.00 +0.023 A ATOM 10 C LIG 1 4.401 -0.623 1.418 0.00 0.00 +0.020 A ATOM 11 C LIG 1 5.764 -1.201 1.603 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -1.065 1.946 1.658 0.00 0.00 +0.245 C ATOM 13 N LIG 1 -2.238 1.626 1.008 0.00 0.00 -0.305 N ATOM 14 H LIG 1 -2.256 0.801 0.424 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -1.006 2.721 2.605 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 -3.522 2.143 1.456 0.00 0.00 +0.100 C ATOM 17 C LIG 1 -3.691 3.624 1.101 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 -4.637 1.287 0.880 0.00 0.00 -0.027 A ATOM 19 C LIG 1 -4.957 1.308 -0.482 0.00 0.00 +0.006 A ATOM 20 C LIG 1 -5.973 0.490 -0.991 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -6.702 -0.384 -0.163 0.00 0.00 -0.042 A ATOM 22 C LIG 1 -6.364 -0.403 1.199 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -5.348 0.415 1.711 0.00 0.00 +0.006 A BRANCH 21 24 ATOM 24 C LIG 1 -7.812 -1.266 -0.757 0.00 0.00 -0.013 C ATOM 25 C LIG 1 -8.520 -2.166 0.282 0.00 0.00 +0.015 C ATOM 26 C LIG 1 -7.215 -2.197 -1.835 0.00 0.00 +0.015 C ATOM 27 C LIG 1 -8.896 -0.375 -1.401 0.00 0.00 +0.015 C ENDBRANCH 21 24 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 28 ATOM 28 C LIG 1 4.231 -1.234 -1.029 0.00 0.00 +0.157 C BRANCH 28 29 ATOM 29 C LIG 1 5.300 -0.402 -1.698 0.00 0.00 -0.024 A ATOM 30 C LIG 1 6.556 -0.971 -1.988 0.00 0.00 +0.051 A ATOM 31 C LIG 1 7.558 -0.216 -2.601 0.00 0.00 +0.122 A ATOM 32 C LIG 1 7.299 1.114 -2.939 0.00 0.00 +0.046 A ATOM 33 C LIG 1 6.056 1.686 -2.676 0.00 0.00 +0.004 A ATOM 34 C LIG 1 5.060 0.931 -2.061 0.00 0.00 +0.005 A BRANCH 31 35 ATOM 35 O LIG 1 8.823 -0.638 -2.906 0.00 0.00 -0.477 OA BRANCH 35 36 ATOM 36 C LIG 1 9.156 -2.016 -2.701 0.00 0.00 +0.346 C BRANCH 36 37 ATOM 37 C LIG 1 9.469 -2.321 -1.296 0.00 0.00 +0.104 C ATOM 38 N LIG 1 9.692 -2.596 -0.189 0.00 0.00 -0.193 NA ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 28 29 ENDBRANCH 8 28 TORSDOF 9