REMARK Name = BDB005691 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.264 1.469 0.308 0.00 0.00 +0.200 A ATOM 2 N LIG 1 -0.778 0.332 -0.310 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -1.571 -0.734 0.079 0.00 0.00 +0.096 A ATOM 4 C LIG 1 -2.461 -0.160 0.991 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -3.407 -0.937 1.656 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -3.392 -2.280 1.341 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -2.555 -2.860 0.444 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -1.640 -2.101 -0.218 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -2.269 1.188 1.099 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -1.636 3.594 -2.072 0.00 0.00 +0.028 C ATOM 11 C LIG 1 -1.697 3.653 -0.552 0.00 0.00 +0.073 C ATOM 12 N LIG 1 -0.729 2.694 0.054 0.00 0.00 -0.295 N ATOM 13 C LIG 1 -0.039 3.404 1.173 0.00 0.00 +0.073 C ATOM 14 C LIG 1 0.158 2.632 2.472 0.00 0.00 +0.028 C ATOM 15 C LIG 1 -0.839 4.690 1.390 0.00 0.00 +0.024 C ATOM 16 C LIG 1 -1.282 5.025 -0.019 0.00 0.00 +0.024 C ENDBRANCH 1 12 BRANCH 6 17 ATOM 17 C LIG 1 -4.345 -3.197 1.989 0.00 0.00 +0.201 A ATOM 18 N LIG 1 -4.327 -4.495 1.660 0.00 0.00 -0.270 N ATOM 19 H LIG 1 -3.720 -4.942 0.994 0.00 0.00 +0.174 HD ATOM 20 C LIG 1 -5.283 -5.091 2.384 0.00 0.00 +0.440 A ATOM 21 O LIG 1 -5.573 -6.276 2.358 0.00 0.00 -0.221 OA ATOM 22 O LIG 1 -5.890 -4.138 3.168 0.00 0.00 -0.295 OA ATOM 23 N LIG 1 -5.237 -2.896 2.873 0.00 0.00 -0.053 NA ENDBRANCH 6 17 BRANCH 8 24 ATOM 24 C LIG 1 -0.851 -2.810 -1.208 0.00 0.00 +0.022 A ATOM 25 C LIG 1 -1.091 -2.670 -2.582 0.00 0.00 +0.033 A ATOM 26 C LIG 1 -0.322 -3.384 -3.496 0.00 0.00 +0.060 A ATOM 27 CL LIG 1 -0.586 -3.208 -5.182 0.00 0.00 -0.082 Cl ATOM 28 C LIG 1 0.663 -4.231 -3.013 0.00 0.00 +0.130 A ATOM 29 N LIG 1 0.916 -4.411 -1.696 0.00 0.00 -0.261 NA ATOM 30 C LIG 1 0.144 -3.710 -0.829 0.00 0.00 +0.120 A ENDBRANCH 8 24 BRANCH 2 31 ATOM 31 C LIG 1 0.362 0.330 -1.211 0.00 0.00 +0.128 C BRANCH 31 32 ATOM 32 C LIG 1 1.733 0.478 -0.524 0.00 0.00 +0.009 C ATOM 33 C LIG 1 2.834 0.612 -1.589 0.00 0.00 +0.005 C ATOM 34 C LIG 1 4.218 0.754 -0.959 0.00 0.00 +0.003 C ATOM 35 C LIG 1 4.529 -0.405 -0.004 0.00 0.00 -0.014 C ATOM 36 C LIG 1 5.893 -0.211 0.654 0.00 0.00 +0.007 C ATOM 37 C LIG 1 3.430 -0.545 1.056 0.00 0.00 +0.003 C ATOM 38 C LIG 1 2.049 -0.691 0.419 0.00 0.00 +0.005 C ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 5