REMARK Name = BDB005746 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.305 -0.080 0.831 0.00 0.00 +0.199 A ATOM 2 N LIG 1 0.152 0.226 0.130 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -0.002 1.603 0.150 0.00 0.00 +0.096 A ATOM 4 C LIG 1 0.978 2.024 1.048 0.00 0.00 +0.095 A ATOM 5 C LIG 1 1.086 3.366 1.405 0.00 0.00 +0.061 A ATOM 6 C LIG 1 0.172 4.210 0.807 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -0.779 3.828 -0.086 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -0.876 2.520 -0.446 0.00 0.00 +0.099 A ATOM 9 N LIG 1 1.746 0.976 1.471 0.00 0.00 -0.214 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 0.192 5.650 1.116 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -0.689 6.459 0.513 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -1.391 6.194 -0.158 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -0.453 7.696 0.967 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -1.055 8.707 0.645 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 0.588 7.637 1.863 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 0.986 6.261 1.931 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -1.881 2.210 -1.448 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -3.249 2.342 -1.177 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -4.184 2.036 -2.162 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -5.863 2.166 -1.839 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -3.726 1.617 -3.400 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -2.414 1.493 -3.712 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -1.528 1.808 -2.736 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 N LIG 1 1.815 -1.339 0.897 0.00 0.00 -0.301 N ATOM 25 C LIG 1 2.433 -1.704 2.167 0.00 0.00 +0.132 C BRANCH 24 26 ATOM 26 C LIG 1 2.386 -1.934 -0.331 0.00 0.00 +0.142 C BRANCH 26 27 ATOM 27 C LIG 1 3.854 -1.582 -0.747 0.00 0.00 +0.079 C ATOM 28 C LIG 1 4.872 -2.383 0.080 0.00 0.00 +0.043 C ATOM 29 C LIG 1 4.147 -0.080 -0.651 0.00 0.00 +0.043 C BRANCH 27 31 ATOM 30 C LIG 1 5.074 -1.697 -2.883 0.00 0.00 +0.194 C ATOM 31 O LIG 1 3.923 -2.038 -2.126 0.00 0.00 -0.376 OA ENDBRANCH 27 31 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 1 24 BRANCH 2 32 ATOM 32 C LIG 1 -0.808 -0.747 -0.372 0.00 0.00 +0.128 C BRANCH 32 33 ATOM 33 C LIG 1 -2.091 -0.857 0.483 0.00 0.00 +0.009 C ATOM 34 C LIG 1 -1.846 -1.510 1.855 0.00 0.00 +0.005 C ATOM 35 C LIG 1 -1.573 -3.013 1.769 0.00 0.00 +0.003 C ATOM 36 C LIG 1 -2.649 -3.776 0.984 0.00 0.00 -0.014 C ATOM 37 C LIG 1 -3.940 -3.922 1.796 0.00 0.00 +0.007 C ATOM 38 C LIG 1 -2.910 -3.120 -0.379 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -3.188 -1.620 -0.278 0.00 0.00 +0.005 C ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 8