REMARK Name = BDB055514 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.442 0.684 -1.034 0.00 0.00 -0.257 N ATOM 2 C LIG 1 -1.894 0.755 -0.699 0.00 0.00 +0.181 C ATOM 3 C LIG 1 -2.665 1.694 -1.646 0.00 0.00 +0.113 C ATOM 4 N LIG 1 -2.388 1.342 -3.038 0.00 0.00 -0.306 NA ATOM 5 H LIG 1 -2.961 1.919 -3.655 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 -0.971 1.627 -3.309 0.00 0.00 +0.178 C ATOM 7 C LIG 1 0.011 0.968 -2.335 0.00 0.00 +0.234 C ATOM 8 O LIG 1 1.163 0.750 -2.735 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 2.253 -1.058 1.783 0.00 0.00 +0.121 A ATOM 10 C LIG 1 2.670 -0.028 0.945 0.00 0.00 +0.047 A ATOM 11 C LIG 1 1.782 0.528 0.015 0.00 0.00 +0.027 A ATOM 12 C LIG 1 0.459 0.082 -0.089 0.00 0.00 +0.037 A ATOM 13 C LIG 1 0.050 -0.938 0.778 0.00 0.00 +0.027 A ATOM 14 C LIG 1 0.934 -1.495 1.708 0.00 0.00 +0.047 A BRANCH 9 15 ATOM 15 O LIG 1 3.025 -1.702 2.712 0.00 0.00 -0.489 OA BRANCH 15 16 ATOM 16 C LIG 1 4.431 -1.760 2.442 0.00 0.00 +0.270 C BRANCH 16 17 ATOM 17 C LIG 1 4.753 -2.760 1.327 0.00 0.00 +0.270 C BRANCH 17 18 ATOM 18 O LIG 1 6.106 -2.645 0.863 0.00 0.00 -0.487 OA BRANCH 18 24 ATOM 19 C LIG 1 7.244 2.072 -2.131 0.00 0.00 +0.044 C ATOM 20 C LIG 1 6.918 0.814 -1.371 0.00 0.00 -0.046 A ATOM 21 C LIG 1 5.818 0.005 -1.721 0.00 0.00 -0.044 A ATOM 22 C LIG 1 4.912 0.350 -2.872 0.00 0.00 +0.044 C ATOM 23 C LIG 1 5.556 -1.163 -0.979 0.00 0.00 +0.050 A ATOM 24 C LIG 1 6.351 -1.520 0.113 0.00 0.00 +0.139 A ATOM 25 C LIG 1 7.465 -0.738 0.429 0.00 0.00 +0.083 A ATOM 26 CL LIG 1 8.509 -1.149 1.749 0.00 0.00 -0.080 Cl ATOM 27 C LIG 1 7.745 0.419 -0.305 0.00 0.00 +0.027 A ENDBRANCH 18 24 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 9 15 ENDBRANCH 1 12 BRANCH 2 28 ATOM 28 C LIG 1 -2.129 1.321 0.727 0.00 0.00 +0.238 C ATOM 29 N LIG 1 -2.896 0.582 1.629 0.00 0.00 -0.293 N ATOM 30 O LIG 1 -1.623 2.401 1.047 0.00 0.00 -0.273 OA BRANCH 29 31 ATOM 31 C LIG 1 -2.898 0.948 3.033 0.00 0.00 +0.077 C ATOM 32 C LIG 1 -1.653 1.376 3.765 0.00 0.00 +0.024 C ATOM 33 C LIG 1 -2.256 0.037 4.053 0.00 0.00 +0.024 C ENDBRANCH 29 31 BRANCH 29 34 ATOM 34 C LIG 1 -3.785 -0.535 1.269 0.00 0.00 +0.143 C BRANCH 34 35 ATOM 35 C LIG 1 -4.980 -0.137 0.423 0.00 0.00 -0.027 A ATOM 36 C LIG 1 -5.481 -0.974 -0.609 0.00 0.00 -0.043 A ATOM 37 C LIG 1 -4.855 -2.322 -0.877 0.00 0.00 +0.044 C ATOM 38 C LIG 1 -6.550 -0.517 -1.416 0.00 0.00 -0.047 A ATOM 39 C LIG 1 -7.099 -1.331 -2.557 0.00 0.00 +0.044 C ATOM 40 C LIG 1 -7.164 0.709 -1.128 0.00 0.00 +0.003 A ATOM 41 C LIG 1 -6.723 1.493 -0.068 0.00 0.00 +0.001 A ATOM 42 C LIG 1 -5.641 1.075 0.697 0.00 0.00 +0.005 A ENDBRANCH 34 35 ENDBRANCH 29 34 ENDBRANCH 2 28 TORSDOF 10