REMARK Name = BDB064645 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.291 -0.419 -0.916 0.00 0.00 -0.302 N ATOM 2 H LIG 1 1.994 -0.218 -1.625 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 1.673 -0.861 0.329 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.892 -0.914 1.277 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 3.142 -1.319 0.411 0.00 0.00 +0.164 C ATOM 6 N LIG 1 3.587 -1.529 1.792 0.00 0.00 -0.287 N ATOM 7 C LIG 1 4.002 -0.577 2.694 0.00 0.00 +0.222 C ATOM 8 O LIG 1 4.501 -0.894 3.778 0.00 0.00 -0.275 OA ATOM 9 C LIG 1 3.695 -2.943 2.098 0.00 0.00 +0.140 C ATOM 10 C LIG 1 3.036 -3.655 0.917 0.00 0.00 +0.134 C ATOM 11 C LIG 1 3.297 -2.693 -0.240 0.00 0.00 +0.065 C BRANCH 10 12 ATOM 12 O LIG 1 3.611 -4.920 0.638 0.00 0.00 -0.390 OA ATOM 13 H LIG 1 3.468 -5.484 1.418 0.00 0.00 +0.210 HD ENDBRANCH 10 12 BRANCH 7 14 ATOM 14 C LIG 1 3.835 0.886 2.332 0.00 0.00 +0.151 C BRANCH 14 15 ATOM 15 C LIG 1 4.997 1.418 1.538 0.00 0.00 +0.050 A ATOM 16 N LIG 1 4.737 1.821 0.267 0.00 0.00 -0.259 NA ATOM 17 C LIG 1 5.772 2.309 -0.453 0.00 0.00 +0.111 A ATOM 18 C LIG 1 7.064 2.415 0.030 0.00 0.00 +0.020 A ATOM 19 C LIG 1 7.314 1.998 1.331 0.00 0.00 +0.003 A ATOM 20 C LIG 1 6.269 1.494 2.100 0.00 0.00 +0.024 A ENDBRANCH 14 15 ENDBRANCH 7 14 ENDBRANCH 3 5 BRANCH 1 21 ATOM 21 C LIG 1 -0.043 0.135 -1.159 0.00 0.00 +0.163 C BRANCH 21 25 ATOM 22 N LIG 1 -0.955 1.883 -2.652 0.00 0.00 -0.328 N ATOM 23 H LIG 1 -1.794 1.915 -2.085 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -0.913 2.456 -3.484 0.00 0.00 +0.145 HD ATOM 25 C LIG 1 0.069 1.015 -2.417 0.00 0.00 +0.231 C ATOM 26 O LIG 1 1.028 0.959 -3.186 0.00 0.00 -0.274 OA ENDBRANCH 21 25 BRANCH 21 27 ATOM 27 C LIG 1 -1.079 -0.986 -1.347 0.00 0.00 +0.067 C BRANCH 27 28 ATOM 28 C LIG 1 -2.510 -0.523 -1.198 0.00 0.00 -0.045 A ATOM 29 C LIG 1 -2.994 -0.113 0.050 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -4.310 0.336 0.187 0.00 0.00 +0.009 A ATOM 31 C LIG 1 -5.179 0.384 -0.914 0.00 0.00 -0.018 A ATOM 32 C LIG 1 -4.686 -0.040 -2.159 0.00 0.00 +0.009 A ATOM 33 C LIG 1 -3.370 -0.491 -2.300 0.00 0.00 +0.004 A BRANCH 31 34 ATOM 34 C LIG 1 -6.567 0.855 -0.768 0.00 0.00 -0.018 A ATOM 35 C LIG 1 -7.079 1.869 -1.595 0.00 0.00 +0.008 A ATOM 36 C LIG 1 -8.396 2.318 -1.455 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -9.224 1.759 -0.486 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -8.737 0.752 0.344 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -7.420 0.305 0.203 0.00 0.00 +0.008 A ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 21 27 ENDBRANCH 1 21 TORSDOF 9