REMARK Name = BDB006995 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.409 -0.581 -1.269 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.946 -1.599 -0.488 0.00 0.00 -0.269 N ATOM 3 C LIG 1 1.999 -1.448 0.434 0.00 0.00 +0.047 A ATOM 4 C LIG 1 2.275 -2.660 1.057 0.00 0.00 -0.001 A ATOM 5 C LIG 1 3.266 -2.704 2.014 0.00 0.00 +0.120 A ATOM 6 N LIG 1 3.972 -1.613 2.377 0.00 0.00 -0.221 NA ATOM 7 C LIG 1 3.676 -0.446 1.753 0.00 0.00 +0.222 A ATOM 8 C LIG 1 1.409 -3.774 0.534 0.00 0.00 +0.009 C ATOM 9 C LIG 1 2.245 -4.809 -0.227 0.00 0.00 +0.017 C ATOM 10 C LIG 1 0.611 -4.449 1.652 0.00 0.00 +0.017 C ATOM 11 C LIG 1 2.714 -0.312 0.759 0.00 0.00 +0.091 A ATOM 12 C LIG 1 0.473 -2.997 -0.430 0.00 0.00 +0.124 C ATOM 13 O LIG 1 0.857 0.569 -1.276 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 14 ATOM 14 C LIG 1 -0.814 -0.985 -2.130 0.00 0.00 +0.181 C BRANCH 14 21 ATOM 15 C LIG 1 -3.841 -2.336 -3.343 0.00 0.00 +0.025 C ATOM 16 C LIG 1 -3.857 -0.813 -3.193 0.00 0.00 +0.065 C ATOM 17 N LIG 1 -4.205 -0.473 -1.798 0.00 0.00 -0.311 NA ATOM 18 H LIG 1 -3.733 -1.114 -1.164 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 -3.729 0.892 -1.497 0.00 0.00 +0.101 C ATOM 20 C LIG 1 -2.174 0.999 -1.559 0.00 0.00 +0.088 C ATOM 21 N LIG 1 -1.546 0.190 -2.648 0.00 0.00 -0.287 NA ATOM 22 C LIG 1 -2.527 -0.169 -3.688 0.00 0.00 +0.103 C BRANCH 20 23 ATOM 23 C LIG 1 -1.718 2.477 -1.700 0.00 0.00 +0.131 C BRANCH 23 24 ATOM 24 N LIG 1 -1.613 3.189 -0.435 0.00 0.00 -0.263 N ATOM 25 C LIG 1 -2.671 3.742 0.237 0.00 0.00 +0.403 C ATOM 26 O LIG 1 -3.814 3.848 -0.173 0.00 0.00 -0.226 OA ATOM 27 O LIG 1 -2.264 4.140 1.482 0.00 0.00 -0.449 OA ATOM 28 C LIG 1 -0.842 3.973 1.559 0.00 0.00 +0.253 C ATOM 29 C LIG 1 -0.509 3.001 0.456 0.00 0.00 +0.152 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 14 21 ENDBRANCH 1 14 BRANCH 7 30 ATOM 30 O LIG 1 4.448 0.635 2.131 0.00 0.00 -0.437 OA BRANCH 30 31 ATOM 31 C LIG 1 3.749 1.718 2.619 0.00 0.00 +0.149 A ATOM 32 C LIG 1 3.911 2.970 2.017 0.00 0.00 +0.083 A ATOM 33 CL LIG 1 4.918 3.181 0.633 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 3.234 4.081 2.525 0.00 0.00 +0.024 A ATOM 35 C LIG 1 2.410 3.945 3.643 0.00 0.00 +0.002 A ATOM 36 C LIG 1 2.263 2.700 4.256 0.00 0.00 +0.004 A ATOM 37 C LIG 1 2.937 1.587 3.751 0.00 0.00 +0.048 A ENDBRANCH 30 31 ENDBRANCH 7 30 TORSDOF 6