REMARK Name = BDB045273 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.406 -1.485 1.943 0.00 0.00 +0.247 C ATOM 2 N LIG 1 -1.069 -2.393 1.104 0.00 0.00 -0.295 N ATOM 3 O LIG 1 -0.481 -1.493 3.169 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 2.732 0.332 0.948 0.00 0.00 +0.163 A ATOM 5 C LIG 1 2.203 1.374 0.155 0.00 0.00 +0.162 A ATOM 6 C LIG 1 0.820 1.479 -0.026 0.00 0.00 +0.050 A ATOM 7 C LIG 1 -0.039 0.560 0.575 0.00 0.00 +0.017 A ATOM 8 C LIG 1 0.487 -0.473 1.344 0.00 0.00 +0.041 A ATOM 9 C LIG 1 1.864 -0.579 1.554 0.00 0.00 +0.062 A BRANCH 5 10 ATOM 10 O LIG 1 3.113 2.216 -0.438 0.00 0.00 -0.491 OA ATOM 11 C LIG 1 2.625 3.478 -0.872 0.00 0.00 +0.277 C ENDBRANCH 5 10 BRANCH 4 12 ATOM 12 O LIG 1 4.097 0.309 1.069 0.00 0.00 -0.488 OA BRANCH 12 13 ATOM 13 C LIG 1 4.728 -0.784 1.725 0.00 0.00 +0.231 C BRANCH 13 14 ATOM 14 C LIG 1 4.877 -0.576 3.237 0.00 0.00 +0.069 C BRANCH 14 15 ATOM 15 C LIG 1 5.627 0.708 3.583 0.00 0.00 +0.163 C BRANCH 15 17 ATOM 16 C LIG 1 5.397 3.054 3.626 0.00 0.00 +0.193 C ATOM 17 O LIG 1 4.723 1.808 3.550 0.00 0.00 -0.383 OA ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 4 12 ENDBRANCH 1 8 BRANCH 2 18 ATOM 18 C LIG 1 -1.921 -3.437 1.707 0.00 0.00 +0.070 C ATOM 19 C LIG 1 -3.142 -2.850 2.415 0.00 0.00 +0.028 C ATOM 20 C LIG 1 -1.140 -4.384 2.620 0.00 0.00 +0.028 C ENDBRANCH 2 18 BRANCH 2 21 ATOM 21 C LIG 1 -0.867 -2.445 -0.357 0.00 0.00 +0.114 C BRANCH 21 22 ATOM 22 C LIG 1 -2.082 -1.968 -1.178 0.00 0.00 +0.038 C ATOM 23 C LIG 1 -1.662 -1.408 -2.564 0.00 0.00 +0.076 C ATOM 24 C LIG 1 -2.632 -2.069 -3.569 0.00 0.00 +0.100 C ATOM 25 N LIG 1 -3.701 -2.651 -2.759 0.00 0.00 -0.314 NA ATOM 26 H LIG 1 -4.137 -3.436 -3.247 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 -3.035 -3.109 -1.540 0.00 0.00 +0.087 C BRANCH 23 28 ATOM 28 N LIG 1 -1.556 0.071 -2.551 0.00 0.00 -0.297 NA ATOM 29 C LIG 1 -0.613 0.523 -3.579 0.00 0.00 +0.105 C BRANCH 28 30 ATOM 30 C LIG 1 -2.865 0.746 -2.687 0.00 0.00 +0.119 C BRANCH 30 31 ATOM 31 C LIG 1 -2.830 2.224 -2.343 0.00 0.00 -0.033 A ATOM 32 C LIG 1 -2.780 3.193 -3.357 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -2.745 4.551 -3.040 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -2.760 4.957 -1.708 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -2.817 4.005 -0.692 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -2.856 2.648 -1.008 0.00 0.00 +0.005 A ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 23 28 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 13