REMARK Name = BDB052708 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.371 -1.440 0.109 0.00 0.00 +0.037 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 5.699 -1.333 -0.528 0.00 0.00 -0.017 A ATOM 3 C LIG 1 5.167 -1.183 0.759 0.00 0.00 +0.012 A ATOM 4 C LIG 1 3.779 -1.222 0.996 0.00 0.00 -0.046 A ATOM 5 C LIG 1 3.295 -1.042 2.411 0.00 0.00 +0.044 C ATOM 6 C LIG 1 2.892 -1.400 -0.090 0.00 0.00 -0.040 A ATOM 7 C LIG 1 3.438 -1.564 -1.377 0.00 0.00 +0.005 A ATOM 8 C LIG 1 4.818 -1.534 -1.592 0.00 0.00 +0.009 A BRANCH 2 10 ATOM 9 C LIG 1 7.832 -0.115 -1.127 0.00 0.00 -0.023 A ATOM 10 C LIG 1 7.149 -1.294 -0.752 0.00 0.00 -0.013 A ATOM 11 C LIG 1 7.888 -2.481 -0.588 0.00 0.00 +0.009 A ATOM 12 C LIG 1 9.269 -2.510 -0.784 0.00 0.00 +0.001 A ATOM 13 C LIG 1 9.940 -1.349 -1.148 0.00 0.00 +0.000 A ATOM 14 C LIG 1 9.229 -0.162 -1.317 0.00 0.00 +0.006 A BRANCH 9 15 ATOM 15 C LIG 1 7.137 1.212 -1.312 0.00 0.00 +0.140 C BRANCH 15 18 ATOM 16 C LIG 1 7.581 4.276 0.861 0.00 0.00 +0.109 C ATOM 17 C LIG 1 7.264 3.477 -0.375 0.00 0.00 +0.210 C ATOM 18 N LIG 1 7.484 2.126 -0.245 0.00 0.00 -0.311 N ATOM 19 H LIG 1 7.617 1.733 0.677 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 6.874 4.005 -1.412 0.00 0.00 -0.276 OA ENDBRANCH 15 18 ENDBRANCH 9 15 ENDBRANCH 2 10 ENDBRANCH 1 6 BRANCH 1 21 ATOM 21 C LIG 1 0.598 -0.660 -0.985 0.00 0.00 +0.044 C BRANCH 21 22 ATOM 22 C LIG 1 -0.824 -0.326 -0.594 0.00 0.00 -0.047 A ATOM 23 C LIG 1 -1.094 0.769 0.234 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -2.409 1.070 0.597 0.00 0.00 +0.046 A ATOM 25 C LIG 1 -3.472 0.287 0.142 0.00 0.00 +0.121 A ATOM 26 C LIG 1 -3.207 -0.810 -0.678 0.00 0.00 +0.046 A ATOM 27 C LIG 1 -1.891 -1.113 -1.043 0.00 0.00 +0.007 A BRANCH 25 28 ATOM 28 O LIG 1 -4.705 0.696 0.567 0.00 0.00 -0.489 OA BRANCH 28 29 ATOM 29 C LIG 1 -5.832 -0.033 0.084 0.00 0.00 +0.270 C BRANCH 29 30 ATOM 30 C LIG 1 -7.101 0.637 0.605 0.00 0.00 +0.270 C BRANCH 30 31 ATOM 31 O LIG 1 -8.233 -0.116 0.150 0.00 0.00 -0.486 OA BRANCH 31 32 ATOM 32 C LIG 1 -9.403 0.542 0.450 0.00 0.00 +0.157 A ATOM 33 C LIG 1 -10.079 0.277 1.648 0.00 0.00 +0.084 A ATOM 34 CL LIG 1 -9.464 -0.851 2.805 0.00 0.00 -0.080 Cl ATOM 35 C LIG 1 -11.285 0.925 1.936 0.00 0.00 +0.027 A ATOM 36 C LIG 1 -11.847 1.823 1.018 0.00 0.00 -0.047 A ATOM 37 C LIG 1 -13.125 2.541 1.345 0.00 0.00 +0.044 C ATOM 38 C LIG 1 -11.176 2.074 -0.187 0.00 0.00 +0.027 A ATOM 39 C LIG 1 -9.970 1.426 -0.476 0.00 0.00 +0.084 A ATOM 40 CL LIG 1 -9.216 1.748 -1.998 0.00 0.00 -0.080 Cl ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 1 21 BRANCH 1 41 ATOM 41 C LIG 1 0.866 -2.895 0.292 0.00 0.00 +0.086 C BRANCH 41 42 ATOM 42 N LIG 1 0.938 -3.728 -0.913 0.00 0.00 -0.329 NA ATOM 43 H LIG 1 1.920 -3.865 -1.152 0.00 0.00 +0.118 HD ATOM 44 H LIG 1 0.578 -4.656 -0.696 0.00 0.00 +0.118 HD ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 13