REMARK Name = BDB005680 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.475 0.182 -0.605 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -1.657 -0.365 -0.137 0.00 0.00 +0.096 A ATOM 3 C LIG 1 -2.579 0.671 -0.297 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -3.896 0.526 0.134 0.00 0.00 +0.063 A ATOM 5 C LIG 1 -4.205 -0.690 0.712 0.00 0.00 +0.130 A ATOM 6 N LIG 1 -3.329 -1.715 0.853 0.00 0.00 -0.240 NA ATOM 7 N LIG 1 -2.014 1.755 -0.912 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 -2.047 -1.590 0.416 0.00 0.00 +0.099 A ATOM 9 C LIG 1 -0.764 1.431 -1.121 0.00 0.00 +0.200 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -5.572 -0.919 1.205 0.00 0.00 +0.268 A ATOM 11 O LIG 1 -5.812 -2.131 1.764 0.00 0.00 -0.386 OA ATOM 12 C LIG 1 -7.120 -2.071 2.125 0.00 0.00 +0.436 A ATOM 13 O LIG 1 -7.757 -2.955 2.668 0.00 0.00 -0.221 OA ATOM 14 N LIG 1 -7.564 -0.831 1.756 0.00 0.00 -0.208 N ATOM 15 H LIG 1 -8.503 -0.483 1.892 0.00 0.00 +0.195 HD ATOM 16 N LIG 1 -6.580 -0.099 1.172 0.00 0.00 -0.128 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 -1.222 -2.779 0.547 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -0.775 -3.501 -0.568 0.00 0.00 +0.033 A ATOM 19 C LIG 1 0.003 -4.642 -0.390 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 0.578 -5.523 -1.745 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 0.309 -5.041 0.901 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -0.115 -4.386 2.007 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -0.884 -3.288 1.802 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 9 24 ATOM 24 N LIG 1 0.174 2.170 -1.766 0.00 0.00 -0.289 N ATOM 25 C LIG 1 0.002 2.222 -3.263 0.00 0.00 +0.180 C ATOM 26 C LIG 1 0.198 3.700 -3.635 0.00 0.00 +0.033 C ATOM 27 C LIG 1 0.964 4.278 -2.461 0.00 0.00 +0.021 C ATOM 28 C LIG 1 0.337 3.552 -1.283 0.00 0.00 +0.108 C BRANCH 25 29 ATOM 29 C LIG 1 0.987 1.312 -4.017 0.00 0.00 +0.408 C ATOM 30 F LIG 1 0.812 1.413 -5.356 0.00 0.00 -0.169 F ATOM 31 F LIG 1 0.807 0.008 -3.691 0.00 0.00 -0.169 F ATOM 32 F LIG 1 2.277 1.623 -3.753 0.00 0.00 -0.169 F ENDBRANCH 25 29 ENDBRANCH 9 24 BRANCH 1 33 ATOM 33 C LIG 1 0.855 -0.401 -0.553 0.00 0.00 +0.128 C BRANCH 33 38 ATOM 34 C LIG 1 4.869 0.955 2.984 0.00 0.00 +0.007 C ATOM 35 C LIG 1 4.287 0.415 1.676 0.00 0.00 -0.014 C ATOM 36 C LIG 1 3.232 1.374 1.092 0.00 0.00 +0.003 C ATOM 37 C LIG 1 1.812 0.934 1.430 0.00 0.00 +0.005 C ATOM 38 C LIG 1 1.482 -0.459 0.856 0.00 0.00 +0.009 C ATOM 39 C LIG 1 2.724 -1.373 0.814 0.00 0.00 +0.005 C ATOM 40 C LIG 1 3.738 -1.006 1.890 0.00 0.00 +0.003 C ENDBRANCH 33 38 ENDBRANCH 1 33 TORSDOF 6