REMARK Name = BDB025123 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.839 1.003 -0.493 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.932 -0.063 -0.338 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.568 -1.372 -0.098 0.00 0.00 +0.082 C ATOM 4 C LIG 1 6.154 -1.443 1.323 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.646 -2.554 -0.381 0.00 0.00 +0.027 C ATOM 6 C LIG 1 3.370 -2.419 0.421 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.723 -1.097 0.123 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.318 -0.972 0.238 0.00 0.00 +0.094 A ATOM 9 N LIG 1 0.408 -1.915 0.630 0.00 0.00 -0.230 NA ATOM 10 C LIG 1 -0.781 -1.334 0.603 0.00 0.00 +0.136 A ATOM 11 N LIG 1 -0.665 -0.033 0.137 0.00 0.00 -0.323 N ATOM 12 C LIG 1 0.680 0.215 -0.085 0.00 0.00 +0.070 A ATOM 13 C LIG 1 1.397 1.317 -0.547 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.793 1.194 -0.639 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.489 0.032 -0.269 0.00 0.00 +0.045 A ATOM 16 O LIG 1 7.037 0.836 -0.718 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.754 0.908 -0.100 0.00 0.00 +0.089 C ATOM 18 C LIG 1 -1.908 1.284 -1.585 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -3.091 2.228 -1.805 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -2.987 3.465 -0.907 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -2.873 3.083 0.572 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -1.689 2.146 0.813 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 -4.126 4.437 -1.153 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -3.959 5.569 -1.580 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -5.354 3.957 -0.866 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -5.376 3.043 -0.533 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 6.259 3.312 -0.393 0.00 0.00 +0.282 C ATOM 28 O LIG 1 5.315 2.245 -0.300 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.050 -2.071 0.983 0.00 0.00 +0.169 C BRANCH 29 30 ATOM 30 C LIG 1 -2.774 -2.608 -0.253 0.00 0.00 -0.020 A ATOM 31 C LIG 1 -2.237 -3.731 -0.910 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -2.844 -4.257 -2.051 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -3.997 -3.668 -2.560 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -4.541 -2.550 -1.932 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -3.933 -2.022 -0.789 0.00 0.00 +0.006 A ENDBRANCH 29 30 BRANCH 29 36 ATOM 36 N LIG 1 -2.938 -1.320 1.867 0.00 0.00 -0.302 N ATOM 37 H LIG 1 -3.897 -1.638 1.845 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 -2.524 -0.909 3.116 0.00 0.00 +0.211 C ATOM 39 O LIG 1 -1.371 -0.955 3.521 0.00 0.00 -0.276 OA ATOM 40 C LIG 1 -3.642 -0.376 3.974 0.00 0.00 +0.109 C ENDBRANCH 29 36 ENDBRANCH 10 29 TORSDOF 7