REMARK Name = BDB025077 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.722 -0.723 0.477 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.727 -0.967 -0.489 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.087 -1.994 -1.485 0.00 0.00 +0.082 C ATOM 4 C LIG 1 5.064 -3.398 -0.856 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.235 -1.936 -2.750 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.768 -2.021 -2.391 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.424 -0.932 -1.416 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.108 -0.415 -1.391 0.00 0.00 +0.094 A ATOM 9 N LIG 1 0.019 -0.810 -2.124 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -0.987 -0.050 -1.736 0.00 0.00 +0.115 A ATOM 11 N LIG 1 -0.559 0.886 -0.809 0.00 0.00 -0.324 N ATOM 12 C LIG 1 0.775 0.637 -0.549 0.00 0.00 +0.069 A ATOM 13 C LIG 1 1.715 1.214 0.301 0.00 0.00 +0.030 A ATOM 14 C LIG 1 3.013 0.679 0.288 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.390 -0.411 -0.514 0.00 0.00 +0.045 A ATOM 16 O LIG 1 6.890 -1.085 0.343 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.376 1.944 -0.219 0.00 0.00 +0.089 C ATOM 18 C LIG 1 -0.851 3.353 -0.522 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -1.824 4.443 -0.056 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -2.565 4.111 1.254 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -1.848 3.028 2.062 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -1.640 1.725 1.282 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 -4.009 3.702 0.994 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -4.413 3.212 -0.050 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -4.821 3.907 2.054 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -4.383 4.293 2.836 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 6.294 0.059 2.617 0.00 0.00 +0.282 C ATOM 28 O LIG 1 5.288 -0.120 1.619 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.397 -0.205 -2.228 0.00 0.00 +0.109 C BRANCH 29 30 ATOM 30 C LIG 1 -3.318 -0.848 -1.213 0.00 0.00 -0.035 A ATOM 31 C LIG 1 -3.025 -2.119 -0.688 0.00 0.00 +0.049 A ATOM 32 C LIG 1 -3.865 -2.732 0.248 0.00 0.00 +0.122 A ATOM 33 C LIG 1 -5.019 -2.072 0.666 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -5.323 -0.814 0.143 0.00 0.00 +0.045 A ATOM 35 CL LIG 1 -6.750 -0.004 0.667 0.00 0.00 -0.083 Cl ATOM 36 C LIG 1 -4.487 -0.204 -0.792 0.00 0.00 +0.024 A BRANCH 32 37 ATOM 37 O LIG 1 -3.446 -3.964 0.670 0.00 0.00 -0.495 OA ATOM 38 C LIG 1 -4.279 -4.646 1.598 0.00 0.00 +0.277 C ENDBRANCH 32 37 ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 7