REMARK Name = BDB008013 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.375 -0.190 0.088 0.00 0.00 +0.195 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.966 0.916 -0.007 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -0.777 0.506 -0.619 0.00 0.00 +0.021 A ATOM 4 C LIG 1 -0.886 0.855 -2.016 0.00 0.00 +0.006 A ATOM 5 C LIG 1 -2.128 1.463 -2.199 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -2.578 1.933 -3.441 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -1.729 1.773 -4.537 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -0.487 1.165 -4.402 0.00 0.00 +0.021 A ATOM 9 CL LIG 1 -2.236 2.335 -6.084 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -0.057 0.701 -3.151 0.00 0.00 +0.012 A ATOM 11 N LIG 1 -2.757 1.475 -0.982 0.00 0.00 -0.349 N ATOM 12 H LIG 1 -3.687 1.836 -0.813 0.00 0.00 +0.166 HD BRANCH 2 13 ATOM 13 C LIG 1 -2.380 0.794 1.374 0.00 0.00 +0.356 C ATOM 14 O LIG 1 -1.668 0.436 2.301 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 O LIG 1 -3.691 1.152 1.485 0.00 0.00 -0.460 OA BRANCH 15 17 ATOM 16 C LIG 1 -4.740 -0.382 3.038 0.00 0.00 +0.048 C ATOM 17 C LIG 1 -4.255 1.036 2.800 0.00 0.00 +0.229 C ENDBRANCH 15 17 ENDBRANCH 13 15 ENDBRANCH 2 13 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 N LIG 1 0.138 -1.646 0.225 0.00 0.00 -0.286 N ATOM 19 C LIG 1 0.585 -2.369 1.332 0.00 0.00 +0.213 C ATOM 20 O LIG 1 0.494 -3.596 1.408 0.00 0.00 -0.276 OA ATOM 21 C LIG 1 1.198 -1.609 2.484 0.00 0.00 +0.109 C BRANCH 18 22 ATOM 22 C LIG 1 -0.246 -2.425 -0.961 0.00 0.00 +0.112 C BRANCH 22 23 ATOM 23 C LIG 1 -1.763 -2.672 -1.101 0.00 0.00 +0.000 C ATOM 24 C LIG 1 -2.338 -3.507 0.042 0.00 0.00 +0.009 C ATOM 25 C LIG 1 -2.048 -3.359 -2.440 0.00 0.00 +0.009 C ENDBRANCH 22 23 ENDBRANCH 18 22 ENDBRANCH 1 18 BRANCH 1 26 ATOM 26 C LIG 1 1.762 0.129 -0.538 0.00 0.00 +0.238 C ATOM 27 N LIG 1 2.143 1.455 -0.424 0.00 0.00 -0.309 N ATOM 28 H LIG 1 1.582 2.080 0.140 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 2.473 -0.714 -1.083 0.00 0.00 -0.273 OA BRANCH 27 30 ATOM 30 C LIG 1 3.468 1.901 -0.787 0.00 0.00 +0.139 C BRANCH 30 31 ATOM 31 C LIG 1 4.343 1.991 0.435 0.00 0.00 -0.030 A ATOM 32 C LIG 1 4.515 3.210 1.107 0.00 0.00 +0.005 A ATOM 33 C LIG 1 5.304 3.277 2.257 0.00 0.00 +0.000 A ATOM 34 C LIG 1 5.920 2.129 2.750 0.00 0.00 +0.000 A ATOM 35 C LIG 1 5.749 0.910 2.096 0.00 0.00 +0.000 A ATOM 36 C LIG 1 4.963 0.841 0.946 0.00 0.00 +0.005 A ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 1 26 TORSDOF 10