REMARK Name = BDB025096 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.236 -0.567 -0.773 0.00 0.00 +0.407 C ATOM 2 N LIG 1 5.006 -1.248 -0.857 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.019 -2.723 -0.955 0.00 0.00 +0.082 C ATOM 4 C LIG 1 5.115 -3.367 0.435 0.00 0.00 +0.028 C ATOM 5 C LIG 1 3.846 -3.256 -1.770 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.535 -2.829 -1.153 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.520 -1.351 -0.887 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.273 -0.698 -0.738 0.00 0.00 +0.094 A ATOM 9 N LIG 1 0.016 -1.244 -0.772 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -0.829 -0.255 -0.565 0.00 0.00 +0.115 A ATOM 11 N LIG 1 -0.150 0.949 -0.463 0.00 0.00 -0.324 N ATOM 12 C LIG 1 1.203 0.669 -0.511 0.00 0.00 +0.069 A ATOM 13 C LIG 1 2.357 1.440 -0.390 0.00 0.00 +0.030 A ATOM 14 C LIG 1 3.593 0.784 -0.507 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.715 -0.593 -0.753 0.00 0.00 +0.045 A ATOM 16 O LIG 1 6.408 0.645 -0.733 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -0.764 2.270 -0.329 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -0.534 2.884 1.059 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -1.126 4.302 1.195 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -1.876 4.781 -0.054 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -1.075 4.596 -1.340 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -0.366 3.242 -1.449 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -2.089 4.345 2.374 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -3.013 3.559 2.526 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -1.851 5.351 3.241 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -1.098 5.932 3.007 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 8.579 -0.794 -0.634 0.00 0.00 +0.282 C ATOM 28 O LIG 1 7.302 -1.427 -0.741 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.324 -0.426 -0.449 0.00 0.00 +0.069 C ATOM 30 C LIG 1 -2.975 -0.269 -1.825 0.00 0.00 +0.017 C BRANCH 29 31 ATOM 31 C LIG 1 -2.654 -1.795 0.192 0.00 0.00 +0.118 C BRANCH 31 32 ATOM 32 N LIG 1 -4.028 -1.899 0.693 0.00 0.00 -0.301 N ATOM 33 C LIG 1 -5.020 -2.462 -0.102 0.00 0.00 +0.216 C ATOM 34 O LIG 1 -4.824 -2.930 -1.220 0.00 0.00 -0.276 OA ATOM 35 C LIG 1 -6.405 -2.414 0.511 0.00 0.00 +0.096 C ATOM 36 C LIG 1 -6.341 -2.782 1.987 0.00 0.00 +0.011 C ATOM 37 C LIG 1 -5.370 -1.895 2.769 0.00 0.00 +0.019 C ATOM 38 C LIG 1 -4.405 -1.127 1.869 0.00 0.00 +0.108 C ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 10 29 TORSDOF 7