REMARK Name = BDB011333 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.309 -0.497 -1.020 0.00 0.00 +0.057 A ATOM 2 N LIG 1 0.368 -0.642 0.012 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.865 -0.670 -0.574 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -2.286 -0.796 -0.158 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.952 -0.860 -1.510 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -2.010 -0.706 -2.566 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -2.173 -0.699 -3.773 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.727 -0.606 -1.928 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.625 -0.485 -2.234 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.319 -1.100 -1.677 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.964 -0.876 -2.970 0.00 0.00 +0.050 A ATOM 12 C LIG 1 -6.272 -1.107 -3.171 0.00 0.00 +0.107 A ATOM 13 CL LIG 1 -7.020 -0.820 -4.692 0.00 0.00 -0.078 Cl ATOM 14 C LIG 1 -7.116 -1.607 -2.048 0.00 0.00 +0.267 A ATOM 15 O LIG 1 -8.313 -1.850 -2.147 0.00 0.00 -0.266 OA ATOM 16 N LIG 1 -6.450 -1.781 -0.857 0.00 0.00 -0.326 N ATOM 17 H LIG 1 -7.021 -2.119 -0.091 0.00 0.00 +0.168 HD ATOM 18 C LIG 1 -5.110 -1.539 -0.676 0.00 0.00 +0.109 A ENDBRANCH 5 10 BRANCH 1 20 ATOM 19 C LIG 1 3.433 0.707 -0.400 0.00 0.00 +0.228 A ATOM 20 C LIG 1 2.756 -0.418 -0.825 0.00 0.00 +0.078 A ATOM 21 C LIG 1 3.571 -1.497 -1.074 0.00 0.00 +0.129 A ATOM 22 N LIG 1 4.908 -1.491 -0.898 0.00 0.00 -0.222 NA ATOM 23 C LIG 1 5.481 -0.354 -0.466 0.00 0.00 +0.220 A ATOM 24 N LIG 1 4.768 0.754 -0.210 0.00 0.00 -0.179 NA BRANCH 23 25 ATOM 25 N LIG 1 6.859 -0.335 -0.247 0.00 0.00 -0.306 N ATOM 26 C LIG 1 7.594 -1.379 -0.943 0.00 0.00 +0.132 C ATOM 27 C LIG 1 7.451 0.994 -0.251 0.00 0.00 +0.132 C ENDBRANCH 23 25 BRANCH 19 29 ATOM 28 C LIG 1 3.471 2.966 0.241 0.00 0.00 +0.279 C ATOM 29 O LIG 1 2.686 1.845 -0.150 0.00 0.00 -0.479 OA ENDBRANCH 19 29 ENDBRANCH 1 20 BRANCH 4 30 ATOM 30 C LIG 1 -2.785 0.382 0.668 0.00 0.00 -0.021 A ATOM 31 C LIG 1 -2.725 1.700 0.180 0.00 0.00 +0.007 A ATOM 32 C LIG 1 -3.192 2.771 0.947 0.00 0.00 +0.019 A ATOM 33 C LIG 1 -3.730 2.544 2.215 0.00 0.00 +0.052 A ATOM 34 C LIG 1 -3.799 1.240 2.712 0.00 0.00 +0.019 A ATOM 35 C LIG 1 -3.331 0.168 1.946 0.00 0.00 +0.007 A BRANCH 33 36 ATOM 36 C LIG 1 -4.206 3.642 3.005 0.00 0.00 +0.099 C ATOM 37 N LIG 1 -4.589 4.526 3.652 0.00 0.00 -0.191 NA ENDBRANCH 33 36 ENDBRANCH 4 30 BRANCH 2 38 ATOM 38 C LIG 1 0.704 -0.807 1.429 0.00 0.00 +0.081 C ATOM 39 C LIG 1 0.021 -2.014 2.074 0.00 0.00 +0.030 C ATOM 40 C LIG 1 0.482 0.468 2.239 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 7