REMARK Name = BDB024533 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.027 0.811 -2.177 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.505 0.230 -1.008 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.332 -0.716 -0.217 0.00 0.00 +0.082 C ATOM 4 C LIG 1 6.495 0.009 0.485 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.569 -1.501 0.862 0.00 0.00 +0.027 C ATOM 6 C LIG 1 3.201 -1.906 0.364 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.455 -0.647 0.033 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.089 -0.491 0.350 0.00 0.00 +0.094 A ATOM 9 N LIG 1 0.252 -1.358 0.997 0.00 0.00 -0.231 NA ATOM 10 C LIG 1 -0.936 -0.780 1.045 0.00 0.00 +0.118 A ATOM 11 N LIG 1 -0.879 0.479 0.466 0.00 0.00 -0.324 N ATOM 12 C LIG 1 0.413 0.669 0.002 0.00 0.00 +0.069 A ATOM 13 C LIG 1 1.050 1.719 -0.665 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.405 1.554 -0.985 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.118 0.392 -0.657 0.00 0.00 +0.045 A ATOM 16 O LIG 1 4.439 1.573 -2.937 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.932 1.491 0.375 0.00 0.00 +0.089 C ATOM 18 C LIG 1 -2.276 2.106 1.739 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -3.277 3.254 1.605 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -4.472 2.935 0.691 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -4.489 1.492 0.177 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -3.161 1.046 -0.437 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 -4.592 3.905 -0.468 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -5.620 4.447 -0.837 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -3.440 4.104 -1.134 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -3.688 4.721 -1.856 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 6.875 0.934 -3.631 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.306 0.397 -2.436 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.155 -1.426 1.673 0.00 0.00 +0.082 C ATOM 30 C LIG 1 -1.795 -2.044 3.030 0.00 0.00 +0.020 C BRANCH 29 31 ATOM 31 C LIG 1 -2.828 -2.473 0.788 0.00 0.00 -0.037 A ATOM 32 C LIG 1 -4.231 -2.523 0.714 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -4.873 -3.480 -0.075 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -4.123 -4.407 -0.794 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -2.733 -4.383 -0.719 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -2.090 -3.427 0.070 0.00 0.00 +0.004 A ENDBRANCH 29 31 ENDBRANCH 10 29 TORSDOF 6