REMARK Name = BDB052788 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.095 -0.572 1.087 0.00 0.00 +0.096 C ATOM 2 C LIG 1 0.218 0.237 1.303 0.00 0.00 +0.035 C ATOM 3 C LIG 1 0.051 1.718 0.905 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.701 1.936 -0.405 0.00 0.00 +0.081 C ATOM 5 N LIG 1 -1.974 1.226 -0.428 0.00 0.00 -0.315 NA ATOM 6 H LIG 1 -2.433 1.397 -1.324 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 -1.787 -0.209 -0.236 0.00 0.00 +0.094 C ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 1.411 -0.494 0.691 0.00 0.00 -0.025 A ATOM 9 C LIG 1 2.124 -0.059 -0.422 0.00 0.00 +0.118 A ATOM 10 N LIG 1 3.164 -0.724 -0.980 0.00 0.00 -0.221 NA ATOM 11 C LIG 1 3.535 -1.879 -0.391 0.00 0.00 +0.215 A ATOM 12 C LIG 1 2.924 -2.391 0.737 0.00 0.00 +0.067 A ATOM 13 C LIG 1 1.852 -1.690 1.280 0.00 0.00 +0.010 A BRANCH 11 14 ATOM 14 O LIG 1 4.583 -2.613 -0.903 0.00 0.00 -0.473 OA BRANCH 14 15 ATOM 15 C LIG 1 5.079 -2.138 -2.161 0.00 0.00 +0.271 C BRANCH 15 16 ATOM 16 C LIG 1 6.114 -1.028 -1.983 0.00 0.00 +0.270 C BRANCH 16 17 ATOM 17 O LIG 1 7.312 -1.606 -1.435 0.00 0.00 -0.486 OA BRANCH 17 18 ATOM 18 C LIG 1 8.376 -0.756 -1.603 0.00 0.00 +0.157 A ATOM 19 C LIG 1 9.173 -0.850 -2.748 0.00 0.00 +0.084 A ATOM 20 CL LIG 1 8.844 -2.013 -3.987 0.00 0.00 -0.080 Cl ATOM 21 C LIG 1 10.265 0.003 -2.918 0.00 0.00 +0.027 A ATOM 22 C LIG 1 10.594 0.943 -1.932 0.00 0.00 -0.047 A ATOM 23 C LIG 1 11.753 1.870 -2.131 0.00 0.00 +0.044 C ATOM 24 C LIG 1 9.807 1.023 -0.781 0.00 0.00 +0.027 A ATOM 25 C LIG 1 8.712 0.171 -0.610 0.00 0.00 +0.084 A ATOM 26 CL LIG 1 7.804 0.305 0.849 0.00 0.00 -0.080 Cl ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 2 8 BRANCH 1 28 ATOM 27 N LIG 1 -3.045 -1.377 2.469 0.00 0.00 -0.294 N ATOM 28 C LIG 1 -2.054 -0.406 2.276 0.00 0.00 +0.221 C ATOM 29 O LIG 1 -1.960 0.567 3.027 0.00 0.00 -0.275 OA BRANCH 27 30 ATOM 30 C LIG 1 -3.172 -2.593 1.698 0.00 0.00 +0.077 C ATOM 31 C LIG 1 -2.114 -3.672 1.724 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -3.443 -3.929 2.349 0.00 0.00 +0.024 C ENDBRANCH 27 30 BRANCH 27 33 ATOM 33 C LIG 1 -4.133 -1.066 3.407 0.00 0.00 +0.144 C BRANCH 33 36 ATOM 34 C LIG 1 -6.332 1.516 1.648 0.00 0.00 -0.045 A ATOM 35 C LIG 1 -5.263 0.888 2.301 0.00 0.00 +0.010 A ATOM 36 C LIG 1 -5.333 -0.459 2.712 0.00 0.00 -0.012 A ATOM 37 C LIG 1 -6.516 -1.168 2.456 0.00 0.00 +0.046 A ATOM 38 CL LIG 1 -6.731 -2.814 2.930 0.00 0.00 -0.083 Cl ATOM 39 C LIG 1 -7.585 -0.550 1.802 0.00 0.00 +0.020 A ATOM 40 C LIG 1 -7.495 0.782 1.399 0.00 0.00 +0.005 A BRANCH 34 41 ATOM 41 C LIG 1 -6.229 2.964 1.220 0.00 0.00 +0.054 C BRANCH 41 42 ATOM 42 C LIG 1 -5.261 3.176 0.052 0.00 0.00 +0.109 C BRANCH 42 45 ATOM 43 C LIG 1 -7.022 1.903 -3.047 0.00 0.00 +0.109 C ATOM 44 C LIG 1 -6.660 2.870 -1.956 0.00 0.00 +0.210 C ATOM 45 N LIG 1 -5.643 2.434 -1.135 0.00 0.00 -0.315 N ATOM 46 H LIG 1 -5.381 1.456 -1.166 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 -7.245 3.938 -1.812 0.00 0.00 -0.276 OA ENDBRANCH 42 45 ENDBRANCH 41 42 ENDBRANCH 34 41 ENDBRANCH 33 36 ENDBRANCH 27 33 ENDBRANCH 1 28 TORSDOF 13