REMARK Name = BDB006559 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.861 0.411 2.472 0.00 0.00 +0.046 C ATOM 2 C LIG 1 0.035 0.987 1.374 0.00 0.00 -0.022 A ATOM 3 C LIG 1 0.361 1.006 -0.018 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.694 1.622 -0.694 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -0.690 1.775 -2.092 0.00 0.00 +0.027 A ATOM 6 C LIG 1 0.415 1.305 -2.808 0.00 0.00 +0.015 A ATOM 7 C LIG 1 1.492 0.705 -2.156 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -1.635 1.976 0.259 0.00 0.00 -0.339 N ATOM 9 C LIG 1 1.467 0.537 -0.763 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -1.199 1.605 1.518 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -1.999 1.839 2.756 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 2.639 0.231 -2.978 0.00 0.00 +0.245 C ATOM 13 N LIG 1 3.868 0.220 -2.356 0.00 0.00 -0.305 N ATOM 14 H LIG 1 3.975 0.664 -1.456 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 2.470 -0.096 -4.147 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 5.081 -0.169 -3.055 0.00 0.00 +0.100 C ATOM 17 C LIG 1 5.575 0.951 -3.975 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 6.115 -0.615 -2.036 0.00 0.00 -0.027 A ATOM 19 C LIG 1 6.259 -1.980 -1.753 0.00 0.00 +0.006 A ATOM 20 C LIG 1 7.178 -2.421 -0.795 0.00 0.00 +0.004 A ATOM 21 C LIG 1 7.973 -1.520 -0.073 0.00 0.00 -0.044 A ATOM 22 C LIG 1 7.819 -0.156 -0.360 0.00 0.00 +0.004 A ATOM 23 C LIG 1 6.901 0.294 -1.316 0.00 0.00 +0.006 A BRANCH 21 24 ATOM 24 C LIG 1 8.975 -2.000 0.949 0.00 0.00 +0.019 C ATOM 25 C LIG 1 8.532 -2.892 2.086 0.00 0.00 +0.009 C ATOM 26 C LIG 1 8.925 -1.473 2.365 0.00 0.00 +0.009 C ENDBRANCH 21 24 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 27 ATOM 27 C LIG 1 -2.885 2.683 -0.028 0.00 0.00 +0.157 C BRANCH 27 28 ATOM 28 C LIG 1 -4.112 1.810 0.087 0.00 0.00 -0.028 A ATOM 29 C LIG 1 -5.259 2.308 0.721 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -6.415 1.527 0.826 0.00 0.00 +0.009 A ATOM 31 C LIG 1 -6.456 0.229 0.298 0.00 0.00 -0.017 A ATOM 32 C LIG 1 -5.316 -0.258 -0.356 0.00 0.00 +0.009 A ATOM 33 C LIG 1 -4.161 0.523 -0.467 0.00 0.00 +0.006 A BRANCH 31 34 ATOM 34 C LIG 1 -7.674 -0.590 0.398 0.00 0.00 -0.004 A ATOM 35 C LIG 1 -8.154 -1.133 1.608 0.00 0.00 +0.067 A ATOM 36 C LIG 1 -9.351 -1.874 1.626 0.00 0.00 +0.015 A ATOM 37 C LIG 1 -10.075 -2.083 0.453 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -9.610 -1.557 -0.748 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -8.424 -0.820 -0.774 0.00 0.00 +0.009 A BRANCH 35 40 ATOM 40 C LIG 1 -7.401 -0.981 2.880 0.00 0.00 +0.337 C ATOM 41 O LIG 1 -6.197 -0.938 3.035 0.00 0.00 -0.245 OA BRANCH 40 42 ATOM 42 O LIG 1 -8.235 -0.875 3.934 0.00 0.00 -0.477 OA ATOM 43 H LIG 1 -7.625 -0.770 4.694 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 35 40 ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 8 27 TORSDOF 9