REMARK Name = BDB014003 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.610 0.325 0.081 0.00 0.00 +0.160 C ATOM 2 C LIG 1 -1.304 0.507 0.892 0.00 0.00 +0.240 C ATOM 3 O LIG 1 -1.120 1.544 1.538 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -0.373 -0.534 0.868 0.00 0.00 -0.265 N ATOM 5 C LIG 1 -0.588 -1.738 0.124 0.00 0.00 +0.040 A ATOM 6 C LIG 1 -1.016 -1.692 -1.218 0.00 0.00 -0.026 A ATOM 7 C LIG 1 -1.239 -2.889 -1.919 0.00 0.00 +0.005 A ATOM 8 C LIG 1 -1.034 -4.121 -1.300 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -0.603 -4.170 0.021 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -1.171 -0.376 -1.931 0.00 0.00 +0.039 C ATOM 11 C LIG 1 -0.379 -2.986 0.726 0.00 0.00 +0.024 A ATOM 12 C LIG 1 -2.354 0.440 -1.423 0.00 0.00 +0.036 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 -4.471 1.135 1.499 0.00 0.00 +0.230 C ATOM 14 N LIG 1 -3.558 1.367 0.487 0.00 0.00 -0.303 N ATOM 15 H LIG 1 -3.200 2.313 0.433 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -4.672 0.026 1.992 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 -5.206 2.406 1.986 0.00 0.00 +0.137 C ATOM 18 C LIG 1 -4.612 2.794 3.338 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 -7.463 3.248 2.431 0.00 0.00 +0.101 C ATOM 20 N LIG 1 -6.652 2.115 2.021 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 -6.805 1.320 2.650 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 4 22 ATOM 22 C LIG 1 0.831 -0.428 1.720 0.00 0.00 +0.153 C BRANCH 22 23 ATOM 23 C LIG 1 2.139 -0.598 0.943 0.00 0.00 +0.020 A ATOM 24 C LIG 1 2.562 0.383 -0.016 0.00 0.00 -0.009 A ATOM 25 C LIG 1 3.695 0.122 -0.835 0.00 0.00 -0.010 A ATOM 26 C LIG 1 4.089 1.077 -1.815 0.00 0.00 -0.007 A ATOM 27 C LIG 1 3.387 2.277 -1.970 0.00 0.00 +0.009 A ATOM 28 C LIG 1 2.304 2.555 -1.153 0.00 0.00 +0.001 A ATOM 29 C LIG 1 4.394 -1.084 -0.637 0.00 0.00 +0.013 A ATOM 30 C LIG 1 4.023 -2.001 0.345 0.00 0.00 +0.046 A ATOM 31 C LIG 1 1.907 1.626 -0.193 0.00 0.00 +0.009 A ATOM 32 C LIG 1 2.905 -1.769 1.139 0.00 0.00 +0.125 A BRANCH 26 33 ATOM 33 C LIG 1 5.226 0.863 -2.691 0.00 0.00 +0.020 A ATOM 34 C LIG 1 6.511 1.248 -2.376 0.00 0.00 +0.203 A ATOM 35 O LIG 1 7.359 0.939 -3.394 0.00 0.00 -0.470 OA ATOM 36 C LIG 1 6.608 0.367 -4.372 0.00 0.00 +0.195 A ATOM 37 C LIG 1 5.287 0.300 -3.990 0.00 0.00 +0.049 A ENDBRANCH 26 33 BRANCH 32 38 ATOM 38 O LIG 1 2.496 -2.615 2.140 0.00 0.00 -0.495 OA ATOM 39 C LIG 1 3.114 -3.896 2.212 0.00 0.00 +0.277 C ENDBRANCH 32 38 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 7