REMARK Name = BDB056121 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.734 0.442 -0.487 0.00 0.00 -0.328 N ATOM 2 H LIG 1 -0.433 -0.384 -0.992 0.00 0.00 +0.147 HD ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 3.716 0.421 -0.877 0.00 0.00 +0.138 A ATOM 4 O LIG 1 3.842 1.170 0.260 0.00 0.00 -0.437 OA ATOM 5 C LIG 1 2.591 1.422 0.733 0.00 0.00 +0.233 A ATOM 6 C LIG 1 1.647 0.830 -0.089 0.00 0.00 +0.080 A ATOM 7 C LIG 1 0.301 0.995 0.269 0.00 0.00 +0.133 A ATOM 8 N LIG 1 0.034 1.725 1.378 0.00 0.00 -0.220 NA ATOM 9 C LIG 1 1.056 2.249 2.083 0.00 0.00 +0.227 A ATOM 10 N LIG 1 2.365 2.143 1.838 0.00 0.00 -0.200 NA ATOM 11 C LIG 1 2.377 0.191 -1.128 0.00 0.00 +0.063 A BRANCH 3 14 ATOM 12 C LIG 1 7.407 0.052 -1.653 0.00 0.00 +0.121 A ATOM 13 C LIG 1 6.210 0.407 -1.018 0.00 0.00 +0.057 A ATOM 14 C LIG 1 4.961 0.049 -1.548 0.00 0.00 +0.021 A ATOM 15 C LIG 1 4.937 -0.681 -2.744 0.00 0.00 +0.012 A ATOM 16 C LIG 1 6.125 -1.040 -3.384 0.00 0.00 +0.004 A ATOM 17 C LIG 1 7.358 -0.675 -2.840 0.00 0.00 +0.046 A BRANCH 12 18 ATOM 18 O LIG 1 8.533 0.473 -1.004 0.00 0.00 -0.491 OA BRANCH 18 19 ATOM 19 C LIG 1 9.814 0.191 -1.569 0.00 0.00 +0.244 C BRANCH 19 20 ATOM 20 C LIG 1 10.335 -1.218 -1.209 0.00 0.00 +0.124 C BRANCH 20 22 ATOM 21 C LIG 1 11.890 -0.666 0.598 0.00 0.00 +0.104 C ATOM 22 N LIG 1 10.758 -1.486 0.179 0.00 0.00 -0.305 NA ATOM 23 C LIG 1 9.657 -1.375 1.133 0.00 0.00 +0.104 C ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 3 14 ENDBRANCH 1 7 BRANCH 1 24 ATOM 24 C LIG 1 -2.033 0.310 0.168 0.00 0.00 +0.107 C BRANCH 24 25 ATOM 25 C LIG 1 -2.859 1.595 0.033 0.00 0.00 +0.054 C BRANCH 25 26 ATOM 26 C LIG 1 -4.224 1.449 0.660 0.00 0.00 -0.046 A ATOM 27 C LIG 1 -5.336 1.107 -0.117 0.00 0.00 +0.005 A ATOM 28 C LIG 1 -6.597 0.959 0.471 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -6.763 1.131 1.848 0.00 0.00 +0.035 A ATOM 30 C LIG 1 -5.656 1.501 2.619 0.00 0.00 +0.023 A ATOM 31 C LIG 1 -4.395 1.647 2.034 0.00 0.00 +0.005 A BRANCH 29 32 ATOM 32 N LIG 1 -7.997 1.019 2.513 0.00 0.00 -0.269 N ATOM 33 H LIG 1 -8.077 1.496 3.403 0.00 0.00 +0.156 HD ATOM 34 C LIG 1 -9.196 0.470 2.137 0.00 0.00 +0.308 C ATOM 35 N LIG 1 -9.139 -0.481 1.155 0.00 0.00 -0.269 N ATOM 36 H LIG 1 -8.227 -0.895 1.030 0.00 0.00 +0.156 HD ATOM 37 O LIG 1 -10.203 0.810 2.753 0.00 0.00 -0.252 OA BRANCH 35 38 ATOM 38 C LIG 1 -10.214 -1.126 0.515 0.00 0.00 +0.035 A ATOM 39 C LIG 1 -11.543 -0.713 0.629 0.00 0.00 +0.023 A ATOM 40 C LIG 1 -12.556 -1.396 -0.052 0.00 0.00 +0.002 A ATOM 41 C LIG 1 -12.248 -2.491 -0.855 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -10.925 -2.905 -0.982 0.00 0.00 +0.002 A ATOM 43 C LIG 1 -9.912 -2.223 -0.302 0.00 0.00 +0.023 A ENDBRANCH 35 38 ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 11