REMARK Name = BDB045469 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.355 -0.786 -1.006 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -2.747 0.265 -0.172 0.00 0.00 +0.015 A ATOM 3 C LIG 1 -1.792 0.941 0.596 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -0.438 0.577 0.553 0.00 0.00 +0.034 A ATOM 5 C LIG 1 -0.049 -0.447 -0.310 0.00 0.00 +0.024 A ATOM 6 C LIG 1 -1.001 -1.125 -1.083 0.00 0.00 +0.015 A ENDROOT BRANCH 1 10 ATOM 7 N LIG 1 -4.639 -1.514 -1.481 0.00 0.00 -0.325 N ATOM 8 H LIG 1 -5.249 -2.134 -1.999 0.00 0.00 +0.145 HD ATOM 9 H LIG 1 -4.936 -1.243 -0.555 0.00 0.00 +0.145 HD ATOM 10 C LIG 1 -3.322 -1.538 -1.850 0.00 0.00 +0.242 C ATOM 11 O LIG 1 -2.957 -2.188 -2.821 0.00 0.00 -0.270 OA ENDBRANCH 1 10 BRANCH 4 12 ATOM 12 N LIG 1 0.440 1.323 1.359 0.00 0.00 -0.282 N ATOM 13 H LIG 1 0.079 2.196 1.728 0.00 0.00 +0.155 HD ATOM 14 C LIG 1 1.743 1.152 1.725 0.00 0.00 +0.241 C ATOM 15 O LIG 1 2.337 2.055 2.312 0.00 0.00 -0.270 OA BRANCH 14 16 ATOM 16 C LIG 1 2.385 -0.165 1.545 0.00 0.00 +0.074 C ATOM 17 C LIG 1 3.639 -0.314 1.096 0.00 0.00 +0.096 C BRANCH 17 18 ATOM 18 C LIG 1 4.495 0.768 0.599 0.00 0.00 +0.330 C ATOM 19 O LIG 1 5.699 0.828 0.762 0.00 0.00 -0.246 OA BRANCH 18 20 ATOM 20 O LIG 1 3.830 1.636 -0.177 0.00 0.00 -0.478 OA ATOM 21 H LIG 1 4.504 2.307 -0.412 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 14 16 ENDBRANCH 4 12 TORSDOF 5