REMARK Name = BDB008092 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.020 0.978 -0.631 0.00 0.00 +0.195 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.643 -0.033 1.079 0.00 0.00 +0.108 A ATOM 3 C LIG 1 0.748 0.971 0.693 0.00 0.00 +0.019 A ATOM 4 C LIG 1 0.813 1.983 1.726 0.00 0.00 +0.006 A ATOM 5 C LIG 1 1.639 1.496 2.741 0.00 0.00 +0.049 A ATOM 6 C LIG 1 1.919 2.207 3.917 0.00 0.00 +0.046 A ATOM 7 C LIG 1 1.348 3.471 4.061 0.00 0.00 +0.043 A ATOM 8 C LIG 1 0.538 4.008 3.070 0.00 0.00 +0.021 A ATOM 9 CL LIG 1 1.668 4.384 5.485 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 0.270 3.277 1.904 0.00 0.00 +0.012 A ATOM 11 N LIG 1 2.097 0.270 2.338 0.00 0.00 -0.350 N ATOM 12 H LIG 1 2.773 -0.280 2.848 0.00 0.00 +0.166 HD BRANCH 2 15 ATOM 13 N LIG 1 2.351 -2.298 1.080 0.00 0.00 -0.308 N ATOM 14 H LIG 1 1.868 -2.359 1.966 0.00 0.00 +0.149 HD ATOM 15 C LIG 1 2.108 -1.174 0.320 0.00 0.00 +0.261 C ATOM 16 O LIG 1 2.275 -1.141 -0.893 0.00 0.00 -0.269 OA BRANCH 13 17 ATOM 17 C LIG 1 2.701 -3.551 0.435 0.00 0.00 +0.132 C BRANCH 17 18 ATOM 18 C LIG 1 4.131 -3.575 -0.112 0.00 0.00 +0.178 C BRANCH 18 20 ATOM 19 C LIG 1 4.019 -5.146 -1.887 0.00 0.00 +0.194 C ATOM 20 O LIG 1 4.493 -4.880 -0.572 0.00 0.00 -0.381 OA ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 2 15 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 N LIG 1 -1.079 2.001 -0.733 0.00 0.00 -0.282 N ATOM 22 C LIG 1 -2.161 1.941 0.140 0.00 0.00 +0.214 C ATOM 23 O LIG 1 -2.264 1.078 1.017 0.00 0.00 -0.276 OA ATOM 24 C LIG 1 -3.239 2.986 0.000 0.00 0.00 +0.109 C BRANCH 21 25 ATOM 25 C LIG 1 -1.111 2.764 -1.985 0.00 0.00 +0.144 C BRANCH 25 26 ATOM 26 C LIG 1 -0.509 4.145 -1.855 0.00 0.00 -0.030 A ATOM 27 C LIG 1 0.851 4.316 -1.554 0.00 0.00 +0.005 A ATOM 28 C LIG 1 1.399 5.595 -1.435 0.00 0.00 +0.000 A ATOM 29 C LIG 1 0.599 6.718 -1.627 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -0.748 6.565 -1.943 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -1.298 5.287 -2.060 0.00 0.00 +0.005 A ENDBRANCH 25 26 ENDBRANCH 21 25 ENDBRANCH 1 21 BRANCH 1 32 ATOM 32 C LIG 1 -0.654 -0.378 -1.065 0.00 0.00 +0.238 C ATOM 33 N LIG 1 -1.190 -1.146 -0.041 0.00 0.00 -0.311 N ATOM 34 H LIG 1 -1.493 -0.566 0.747 0.00 0.00 +0.149 HD ATOM 35 O LIG 1 -0.802 -0.667 -2.255 0.00 0.00 -0.273 OA BRANCH 33 36 ATOM 36 C LIG 1 -1.999 -2.322 -0.324 0.00 0.00 +0.073 C ATOM 37 C LIG 1 -2.793 -2.734 0.928 0.00 0.00 +0.022 C ATOM 38 C LIG 1 -3.210 -4.207 0.940 0.00 0.00 +0.002 C ATOM 39 C LIG 1 -3.331 -4.779 -0.465 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -2.009 -4.690 -1.229 0.00 0.00 +0.002 C ATOM 41 C LIG 1 -1.146 -3.494 -0.819 0.00 0.00 +0.022 C ENDBRANCH 33 36 ENDBRANCH 1 32 TORSDOF 10