REMARK Name = BDB042429 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.853 -0.724 -0.860 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -2.309 0.169 0.097 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -0.936 0.455 0.088 0.00 0.00 +0.036 A ATOM 4 C LIG 1 -0.076 -0.100 -0.875 0.00 0.00 +0.019 A ATOM 5 C LIG 1 -0.644 -0.969 -1.819 0.00 0.00 +0.133 A ATOM 6 F LIG 1 0.122 -1.525 -2.772 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -2.003 -1.282 -1.819 0.00 0.00 +0.064 A ENDROOT BRANCH 1 12 ATOM 8 C LIG 1 -7.799 -2.538 -2.150 0.00 0.00 +0.105 C ATOM 9 N LIG 1 -6.539 -1.915 -2.549 0.00 0.00 -0.302 NA ATOM 10 C LIG 1 -5.372 -2.758 -2.211 0.00 0.00 +0.103 C ATOM 11 C LIG 1 -4.651 -2.395 -0.893 0.00 0.00 +0.120 C ATOM 12 N LIG 1 -4.250 -0.967 -0.829 0.00 0.00 -0.326 N ATOM 13 C LIG 1 -4.960 -0.092 -1.801 0.00 0.00 +0.120 C ATOM 14 C LIG 1 -6.422 -0.559 -1.965 0.00 0.00 +0.103 C ENDBRANCH 1 12 BRANCH 4 15 ATOM 15 C LIG 1 1.362 0.229 -0.878 0.00 0.00 -0.015 A ATOM 16 C LIG 1 2.342 -0.776 -0.976 0.00 0.00 +0.009 A ATOM 17 C LIG 1 3.705 -0.463 -0.971 0.00 0.00 +0.013 A ATOM 18 C LIG 1 4.109 0.869 -0.849 0.00 0.00 +0.037 A ATOM 19 C LIG 1 3.158 1.887 -0.780 0.00 0.00 +0.013 A ATOM 20 C LIG 1 1.797 1.565 -0.786 0.00 0.00 +0.009 A BRANCH 18 21 ATOM 21 C LIG 1 5.543 1.227 -0.869 0.00 0.00 +0.247 C ATOM 22 N LIG 1 6.408 0.626 0.048 0.00 0.00 -0.297 N ATOM 23 C LIG 1 7.824 0.962 -0.066 0.00 0.00 +0.110 C ATOM 24 C LIG 1 8.700 0.202 0.924 0.00 0.00 +0.050 C ATOM 25 C LIG 1 8.201 -1.229 1.088 0.00 0.00 +0.118 C ATOM 26 C LIG 1 6.746 -1.282 1.566 0.00 0.00 +0.050 C ATOM 27 C LIG 1 5.991 0.019 1.310 0.00 0.00 +0.110 C ATOM 28 O LIG 1 5.920 2.035 -1.715 0.00 0.00 -0.270 OA BRANCH 25 29 ATOM 29 O LIG 1 9.018 -1.926 2.025 0.00 0.00 -0.392 OA ATOM 30 H LIG 1 9.925 -1.937 1.674 0.00 0.00 +0.210 HD ENDBRANCH 25 29 ENDBRANCH 18 21 ENDBRANCH 4 15 BRANCH 2 31 ATOM 31 N LIG 1 -3.181 0.673 1.097 0.00 0.00 -0.296 N ATOM 32 H LIG 1 -4.129 0.377 0.848 0.00 0.00 +0.154 HD BRANCH 31 33 ATOM 33 C LIG 1 -3.225 1.992 1.621 0.00 0.00 +0.148 A ATOM 34 C LIG 1 -4.182 2.249 2.610 0.00 0.00 +0.102 A ATOM 35 C LIG 1 -4.239 3.582 2.996 0.00 0.00 +0.155 A ATOM 36 CL LIG 1 -5.414 4.128 4.135 0.00 0.00 -0.060 Cl ATOM 37 N LIG 1 -3.412 4.556 2.583 0.00 0.00 -0.222 NA ATOM 38 C LIG 1 -2.497 4.166 1.694 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -2.360 2.933 1.191 0.00 0.00 -0.219 NA BRANCH 34 40 ATOM 40 N LIG 1 -5.139 1.273 2.986 0.00 0.00 -0.353 N ATOM 41 H LIG 1 -5.573 1.485 3.883 0.00 0.00 +0.143 HD ATOM 42 H LIG 1 -4.736 0.336 2.966 0.00 0.00 +0.143 HD ENDBRANCH 34 40 ENDBRANCH 31 33 ENDBRANCH 2 31 TORSDOF 7