REMARK Name = BDB021779 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.848 1.886 -0.635 0.00 0.00 -0.278 N ATOM 2 C LIG 1 -2.031 1.157 -0.413 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -1.913 -0.201 -0.650 0.00 0.00 -0.269 N ATOM 4 H LIG 1 -1.445 -0.349 -1.528 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 -3.081 1.691 -0.063 0.00 0.00 -0.252 OA ENDROOT BRANCH 1 9 ATOM 6 N LIG 1 3.051 0.149 -0.785 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 2.247 -0.131 0.429 0.00 0.00 +0.086 C ATOM 8 C LIG 1 1.036 0.792 0.626 0.00 0.00 +0.038 C ATOM 9 C LIG 1 0.489 1.235 -0.730 0.00 0.00 +0.080 C ATOM 10 C LIG 1 1.572 2.014 -1.494 0.00 0.00 +0.038 C ATOM 11 C LIG 1 2.996 1.581 -1.103 0.00 0.00 +0.086 C BRANCH 6 12 ATOM 12 C LIG 1 4.437 -0.396 -0.676 0.00 0.00 +0.054 C ATOM 13 C LIG 1 5.229 -0.185 -1.980 0.00 0.00 +0.024 C BRANCH 12 14 ATOM 14 C LIG 1 4.420 -1.913 -0.318 0.00 0.00 +0.018 C BRANCH 14 16 ATOM 15 C LIG 1 5.712 -3.954 0.413 0.00 0.00 +0.004 C ATOM 16 C LIG 1 5.808 -2.543 -0.150 0.00 0.00 -0.002 C ENDBRANCH 14 16 ENDBRANCH 12 14 ENDBRANCH 6 12 ENDBRANCH 1 9 BRANCH 3 17 ATOM 17 C LIG 1 -2.949 -1.129 -0.352 0.00 0.00 +0.042 A ATOM 18 C LIG 1 -3.482 -1.229 0.962 0.00 0.00 -0.023 A ATOM 19 C LIG 1 -4.544 -2.126 1.190 0.00 0.00 +0.006 A ATOM 20 C LIG 1 -5.048 -2.923 0.172 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -4.482 -2.864 -1.097 0.00 0.00 +0.006 A ATOM 22 C LIG 1 -3.411 -1.997 -1.384 0.00 0.00 -0.023 A BRANCH 18 23 ATOM 23 C LIG 1 -2.902 -0.489 2.167 0.00 0.00 +0.015 C ATOM 24 C LIG 1 -3.944 0.388 2.871 0.00 0.00 +0.012 C ATOM 25 C LIG 1 -2.265 -1.468 3.162 0.00 0.00 +0.012 C ENDBRANCH 18 23 BRANCH 22 26 ATOM 26 C LIG 1 -2.839 -1.966 -2.804 0.00 0.00 +0.015 C ATOM 27 C LIG 1 -3.485 -0.838 -3.614 0.00 0.00 +0.012 C ATOM 28 C LIG 1 -2.947 -3.287 -3.581 0.00 0.00 +0.012 C ENDBRANCH 22 26 ENDBRANCH 3 17 BRANCH 1 29 ATOM 29 C LIG 1 -0.945 3.336 -0.405 0.00 0.00 +0.144 C BRANCH 29 30 ATOM 30 C LIG 1 -0.450 3.792 0.949 0.00 0.00 -0.030 A ATOM 31 C LIG 1 -1.119 3.407 2.120 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -0.662 3.823 3.372 0.00 0.00 +0.000 A ATOM 33 C LIG 1 0.464 4.637 3.468 0.00 0.00 +0.000 A ATOM 34 C LIG 1 1.129 5.042 2.313 0.00 0.00 +0.000 A ATOM 35 C LIG 1 0.673 4.626 1.060 0.00 0.00 +0.005 A ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 9