REMARK Name = BDB025524 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.629 -2.226 -0.970 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.443 -3.080 -0.852 0.00 0.00 -0.302 N ATOM 3 H LIG 1 1.193 -3.076 -1.540 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -1.462 -2.093 -0.075 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -1.352 0.798 -1.595 0.00 0.00 +0.241 C ATOM 6 N LIG 1 -1.663 -0.376 -2.240 0.00 0.00 -0.286 N ATOM 7 C LIG 1 -0.684 -1.457 -2.312 0.00 0.00 +0.164 C ATOM 8 C LIG 1 -1.188 -2.334 -3.457 0.00 0.00 +0.065 C ATOM 9 C LIG 1 -2.707 -2.209 -3.351 0.00 0.00 +0.134 C ATOM 10 C LIG 1 -2.933 -0.783 -2.825 0.00 0.00 +0.140 C ATOM 11 O LIG 1 -0.210 0.987 -1.175 0.00 0.00 -0.273 OA BRANCH 9 12 ATOM 12 O LIG 1 -3.172 -3.201 -2.446 0.00 0.00 -0.390 OA ATOM 13 H LIG 1 -4.112 -3.034 -2.256 0.00 0.00 +0.210 HD ENDBRANCH 9 12 BRANCH 5 14 ATOM 14 C LIG 1 -2.466 1.836 -1.387 0.00 0.00 +0.200 C BRANCH 14 15 ATOM 15 N LIG 1 -3.067 1.653 -0.068 0.00 0.00 -0.239 N ATOM 16 N LIG 1 -4.333 2.073 0.155 0.00 0.00 -0.065 NA ATOM 17 N LIG 1 -4.643 1.769 1.408 0.00 0.00 -0.134 NA ATOM 18 C LIG 1 -3.580 1.111 1.956 0.00 0.00 +0.086 A ATOM 19 C LIG 1 -2.560 1.038 1.043 0.00 0.00 +0.134 A BRANCH 18 20 ATOM 20 C LIG 1 -3.537 0.510 3.378 0.00 0.00 +0.041 C ATOM 21 C LIG 1 -4.622 -0.457 3.778 0.00 0.00 +0.010 C ATOM 22 C LIG 1 -4.568 0.909 4.398 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 14 15 BRANCH 14 24 ATOM 23 C LIG 1 -3.231 4.239 -1.835 0.00 0.00 +0.013 C ATOM 24 C LIG 1 -2.001 3.310 -1.696 0.00 0.00 -0.007 C ATOM 25 C LIG 1 -1.258 3.359 -3.052 0.00 0.00 +0.013 C ATOM 26 C LIG 1 -1.087 3.903 -0.606 0.00 0.00 +0.013 C ENDBRANCH 14 24 ENDBRANCH 5 14 ENDBRANCH 1 7 BRANCH 2 27 ATOM 27 C LIG 1 0.684 -3.867 0.353 0.00 0.00 +0.163 C BRANCH 27 28 ATOM 28 C LIG 1 1.788 -4.890 0.036 0.00 0.00 +0.231 C ATOM 29 O LIG 1 2.458 -4.867 -0.995 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 2.002 -5.862 0.972 0.00 0.00 -0.328 N ATOM 31 H LIG 1 2.658 -6.590 0.717 0.00 0.00 +0.145 HD ATOM 32 H LIG 1 1.306 -6.088 1.671 0.00 0.00 +0.145 HD ENDBRANCH 27 28 BRANCH 27 33 ATOM 33 C LIG 1 1.011 -3.037 1.607 0.00 0.00 +0.067 C BRANCH 33 34 ATOM 34 C LIG 1 2.111 -2.014 1.447 0.00 0.00 -0.045 A ATOM 35 C LIG 1 3.455 -2.352 1.649 0.00 0.00 +0.004 A ATOM 36 C LIG 1 4.456 -1.381 1.527 0.00 0.00 +0.009 A ATOM 37 C LIG 1 4.143 -0.055 1.193 0.00 0.00 -0.018 A ATOM 38 C LIG 1 2.797 0.269 0.973 0.00 0.00 +0.009 A ATOM 39 C LIG 1 1.794 -0.696 1.103 0.00 0.00 +0.004 A BRANCH 37 40 ATOM 40 C LIG 1 5.187 0.974 1.094 0.00 0.00 -0.018 A ATOM 41 C LIG 1 5.421 1.654 -0.111 0.00 0.00 +0.008 A ATOM 42 C LIG 1 6.399 2.650 -0.197 0.00 0.00 +0.001 A ATOM 43 C LIG 1 7.154 2.986 0.925 0.00 0.00 +0.000 A ATOM 44 C LIG 1 6.938 2.322 2.130 0.00 0.00 +0.001 A ATOM 45 C LIG 1 5.963 1.319 2.210 0.00 0.00 +0.008 A ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 27 33 ENDBRANCH 2 27 TORSDOF 11