REMARK Name = BDB011280 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.557 1.764 0.095 0.00 0.00 +0.055 A ATOM 2 N LIG 1 -0.354 0.915 -0.538 0.00 0.00 -0.339 N ATOM 3 C LIG 1 -1.549 1.072 0.102 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -2.919 0.513 -0.013 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -3.582 1.278 1.083 0.00 0.00 -0.252 N ATOM 6 C LIG 1 -2.715 2.202 1.719 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -2.946 3.045 2.567 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -1.440 2.013 1.079 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -0.124 2.465 1.094 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.962 1.125 1.400 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -5.455 1.337 2.699 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -4.610 1.569 3.716 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -6.815 1.193 2.985 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -7.407 1.433 4.586 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -7.710 0.824 1.984 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -7.238 0.584 0.697 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -5.876 0.726 0.410 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 1 20 ATOM 18 C LIG 1 4.264 1.151 0.052 0.00 0.00 -0.018 A ATOM 19 C LIG 1 2.905 1.040 0.360 0.00 0.00 +0.021 A ATOM 20 C LIG 1 1.975 1.895 -0.240 0.00 0.00 +0.060 A ATOM 21 C LIG 1 2.466 2.876 -1.108 0.00 0.00 +0.224 A ATOM 22 N LIG 1 3.776 3.005 -1.430 0.00 0.00 -0.220 NA ATOM 23 C LIG 1 4.636 2.138 -0.854 0.00 0.00 +0.118 A BRANCH 21 24 ATOM 24 O LIG 1 1.549 3.733 -1.690 0.00 0.00 -0.479 OA ATOM 25 C LIG 1 2.148 4.731 -2.507 0.00 0.00 +0.279 C ENDBRANCH 21 24 BRANCH 18 26 ATOM 26 C LIG 1 5.279 0.211 0.645 0.00 0.00 +0.157 C BRANCH 26 27 ATOM 27 C LIG 1 5.409 -1.094 -0.110 0.00 0.00 +0.311 C ATOM 28 O LIG 1 4.736 -1.441 -1.071 0.00 0.00 -0.250 OA BRANCH 27 29 ATOM 29 O LIG 1 6.400 -1.843 0.457 0.00 0.00 -0.465 OA BRANCH 29 31 ATOM 30 C LIG 1 7.732 -3.824 0.560 0.00 0.00 +0.048 C ATOM 31 C LIG 1 6.612 -3.113 -0.173 0.00 0.00 +0.229 C ENDBRANCH 29 31 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 18 26 ENDBRANCH 1 20 BRANCH 4 32 ATOM 32 C LIG 1 -2.975 -0.992 0.192 0.00 0.00 -0.021 A ATOM 33 C LIG 1 -3.408 -1.826 -0.852 0.00 0.00 +0.007 A ATOM 34 C LIG 1 -3.457 -3.213 -0.683 0.00 0.00 +0.019 A ATOM 35 C LIG 1 -3.076 -3.788 0.533 0.00 0.00 +0.052 A ATOM 36 C LIG 1 -2.644 -2.969 1.579 0.00 0.00 +0.019 A ATOM 37 C LIG 1 -2.594 -1.583 1.410 0.00 0.00 +0.007 A BRANCH 35 38 ATOM 38 C LIG 1 -3.126 -5.210 0.704 0.00 0.00 +0.099 C ATOM 39 N LIG 1 -3.166 -6.363 0.834 0.00 0.00 -0.191 NA ENDBRANCH 35 38 ENDBRANCH 4 32 BRANCH 2 40 ATOM 40 C LIG 1 -0.136 0.006 -1.664 0.00 0.00 +0.081 C ATOM 41 C LIG 1 0.462 0.669 -2.905 0.00 0.00 +0.030 C ATOM 42 C LIG 1 0.633 -1.250 -1.262 0.00 0.00 +0.030 C ENDBRANCH 2 40 TORSDOF 10