REMARK Name = BDB057912 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.596 0.809 2.796 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -0.291 1.165 1.655 0.00 0.00 -0.022 A ATOM 3 C LIG 1 0.031 1.078 0.265 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -1.088 1.499 -0.458 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -1.095 1.519 -1.863 0.00 0.00 +0.027 A ATOM 6 C LIG 1 0.061 1.116 -2.539 0.00 0.00 +0.015 A ATOM 7 C LIG 1 1.200 0.701 -1.844 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -2.067 1.829 0.465 0.00 0.00 -0.339 N ATOM 9 C LIG 1 1.185 0.665 -0.441 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -1.589 1.646 1.750 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -2.407 1.917 2.968 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 2.391 0.275 -2.639 0.00 0.00 +0.245 C ATOM 13 N LIG 1 3.602 0.256 -1.986 0.00 0.00 -0.305 N ATOM 14 H LIG 1 3.691 0.667 -1.068 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 2.268 -0.021 -3.823 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 4.834 -0.131 -2.653 0.00 0.00 +0.100 C ATOM 17 C LIG 1 5.397 1.028 -3.478 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 5.797 -0.682 -1.613 0.00 0.00 -0.027 A ATOM 19 C LIG 1 6.686 0.135 -0.893 0.00 0.00 +0.009 A ATOM 20 C LIG 1 7.545 -0.398 0.087 0.00 0.00 -0.044 A ATOM 21 C LIG 1 7.486 -1.773 0.356 0.00 0.00 +0.004 A ATOM 22 C LIG 1 6.594 -2.593 -0.333 0.00 0.00 +0.001 A ATOM 23 C LIG 1 5.758 -2.053 -1.309 0.00 0.00 +0.005 A BRANCH 20 24 ATOM 24 C LIG 1 8.501 0.517 0.832 0.00 0.00 +0.013 C ATOM 25 C LIG 1 9.957 0.082 0.659 0.00 0.00 +0.012 C ATOM 26 C LIG 1 8.136 0.620 2.315 0.00 0.00 +0.012 C ENDBRANCH 20 24 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 27 ATOM 27 C LIG 1 -3.394 2.343 0.121 0.00 0.00 +0.157 C BRANCH 27 28 ATOM 28 C LIG 1 -4.494 1.328 0.329 0.00 0.00 -0.028 A ATOM 29 C LIG 1 -5.659 1.693 1.018 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -6.701 0.777 1.193 0.00 0.00 +0.009 A ATOM 31 C LIG 1 -6.612 -0.521 0.671 0.00 0.00 -0.017 A ATOM 32 C LIG 1 -5.450 -0.882 -0.024 0.00 0.00 +0.009 A ATOM 33 C LIG 1 -4.407 0.033 -0.200 0.00 0.00 +0.006 A BRANCH 31 34 ATOM 34 C LIG 1 -7.700 -1.490 0.865 0.00 0.00 -0.004 A ATOM 35 C LIG 1 -8.595 -1.867 -0.159 0.00 0.00 +0.067 A ATOM 36 C LIG 1 -9.575 -2.847 0.081 0.00 0.00 +0.015 A ATOM 37 C LIG 1 -9.680 -3.452 1.333 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -8.814 -3.079 2.356 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -7.833 -2.111 2.122 0.00 0.00 +0.009 A BRANCH 35 40 ATOM 40 C LIG 1 -8.547 -1.228 -1.499 0.00 0.00 +0.337 C ATOM 41 O LIG 1 -8.316 -0.064 -1.761 0.00 0.00 -0.245 OA BRANCH 40 42 ATOM 42 O LIG 1 -8.777 -2.130 -2.473 0.00 0.00 -0.477 OA ATOM 43 H LIG 1 -8.652 -1.618 -3.300 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 35 40 ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 8 27 TORSDOF 9