REMARK Name = BDB010605 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.088 -0.775 0.023 0.00 0.00 -0.308 N ATOM 2 C LIG 1 -0.935 -1.842 -0.190 0.00 0.00 +0.115 A ATOM 3 C LIG 1 -0.547 -2.329 -1.432 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -1.134 -3.358 -2.062 0.00 0.00 -0.202 NA ATOM 5 C LIG 1 -2.151 -3.884 -1.372 0.00 0.00 +0.220 A ATOM 6 N LIG 1 -2.594 -3.499 -0.156 0.00 0.00 -0.221 NA ATOM 7 N LIG 1 0.519 -1.647 -1.933 0.00 0.00 -0.194 NA ATOM 8 C LIG 1 -1.980 -2.473 0.473 0.00 0.00 +0.102 A ATOM 9 C LIG 1 0.791 -0.726 -1.043 0.00 0.00 +0.201 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -2.868 -5.014 -1.999 0.00 0.00 +0.287 A ATOM 11 O LIG 1 -2.413 -5.404 -3.218 0.00 0.00 -0.385 OA ATOM 12 C LIG 1 -3.230 -6.435 -3.559 0.00 0.00 +0.436 A ATOM 13 O LIG 1 -3.173 -7.083 -4.588 0.00 0.00 -0.221 OA ATOM 14 N LIG 1 -4.110 -6.587 -2.525 0.00 0.00 -0.208 N ATOM 15 H LIG 1 -4.848 -7.277 -2.479 0.00 0.00 +0.195 HD ATOM 16 N LIG 1 -3.881 -5.686 -1.534 0.00 0.00 -0.127 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 -2.465 -2.160 1.805 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -1.749 -2.523 2.954 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -2.251 -2.203 4.213 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -1.377 -2.619 5.629 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -3.461 -1.534 4.293 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -4.192 -1.177 3.210 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -3.687 -1.516 1.999 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 9 24 ATOM 24 N LIG 1 1.786 0.199 -1.096 0.00 0.00 -0.289 N ATOM 25 C LIG 1 3.166 -0.379 -1.082 0.00 0.00 +0.132 C ATOM 26 C LIG 1 3.662 -0.755 -2.506 0.00 0.00 +0.187 C ATOM 27 O LIG 1 3.502 0.304 -3.466 0.00 0.00 -0.376 OA ATOM 28 C LIG 1 2.125 0.691 -3.541 0.00 0.00 +0.179 C ATOM 29 C LIG 1 1.622 1.201 -2.185 0.00 0.00 +0.136 C BRANCH 25 30 ATOM 30 C LIG 1 4.078 0.556 -0.284 0.00 0.00 -0.025 A ATOM 31 C LIG 1 4.934 1.493 -0.888 0.00 0.00 +0.008 A ATOM 32 C LIG 1 5.732 2.337 -0.111 0.00 0.00 +0.038 A ATOM 33 C LIG 1 5.679 2.252 1.274 0.00 0.00 +0.123 A ATOM 34 F LIG 1 6.444 3.063 2.016 0.00 0.00 -0.205 F ATOM 35 C LIG 1 4.841 1.340 1.899 0.00 0.00 +0.038 A ATOM 36 C LIG 1 4.043 0.497 1.124 0.00 0.00 +0.008 A ENDBRANCH 25 30 ENDBRANCH 9 24 BRANCH 1 37 ATOM 37 C LIG 1 -0.068 0.144 1.148 0.00 0.00 +0.128 C BRANCH 37 42 ATOM 38 C LIG 1 -1.304 4.604 -0.605 0.00 0.00 +0.007 C ATOM 39 C LIG 1 -1.858 4.140 0.746 0.00 0.00 -0.014 C ATOM 40 C LIG 1 -0.734 3.925 1.776 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -0.440 2.455 2.089 0.00 0.00 +0.005 C ATOM 42 C LIG 1 -0.527 1.580 0.834 0.00 0.00 +0.009 C ATOM 43 C LIG 1 -1.940 1.631 0.225 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -2.729 2.890 0.594 0.00 0.00 +0.003 C ENDBRANCH 37 42 ENDBRANCH 1 37 TORSDOF 6