REMARK Name = BDB013300 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.084 0.328 0.381 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -1.367 0.133 -0.340 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.838 1.395 -1.142 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.536 2.756 -0.490 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -0.631 2.702 0.734 0.00 0.00 +0.086 C ATOM 6 C LIG 1 0.411 1.601 0.631 0.00 0.00 +0.220 C ATOM 7 O LIG 1 1.598 1.820 0.882 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -1.309 -1.039 -1.328 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -2.293 -2.047 -1.284 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -2.269 -3.101 -2.200 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -1.270 -3.151 -3.175 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -1.240 -4.452 -4.301 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -0.297 -2.152 -3.249 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -0.322 -1.098 -2.334 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -3.312 1.298 -1.534 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -3.662 1.112 -2.881 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -5.003 0.984 -3.249 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -5.409 0.750 -4.905 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -6.014 1.044 -2.285 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -5.682 1.229 -0.945 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -4.340 1.352 -0.571 0.00 0.00 +0.004 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 0.634 -0.790 1.078 0.00 0.00 +0.102 C BRANCH 22 24 ATOM 23 C LIG 1 0.401 -2.785 2.685 0.00 0.00 +0.006 C ATOM 24 C LIG 1 -0.285 -1.890 1.660 0.00 0.00 +0.021 C ENDBRANCH 22 24 BRANCH 22 25 ATOM 25 C LIG 1 1.811 -1.329 0.224 0.00 0.00 +0.182 C BRANCH 25 26 ATOM 26 O LIG 1 2.849 -1.963 0.988 0.00 0.00 -0.377 OA BRANCH 26 27 ATOM 27 C LIG 1 3.722 -1.054 1.662 0.00 0.00 +0.176 C BRANCH 27 28 ATOM 28 C LIG 1 4.851 -0.538 0.773 0.00 0.00 +0.070 C ATOM 29 C LIG 1 5.826 -1.597 0.242 0.00 0.00 +0.019 C ATOM 30 C LIG 1 4.933 -0.863 -0.720 0.00 0.00 +0.019 C BRANCH 28 31 ATOM 31 C LIG 1 5.450 0.762 1.224 0.00 0.00 +0.219 C ATOM 32 O LIG 1 6.418 0.795 1.984 0.00 0.00 -0.275 OA ATOM 33 N LIG 1 4.809 1.892 0.766 0.00 0.00 -0.329 N ATOM 34 H LIG 1 3.868 1.847 0.379 0.00 0.00 +0.145 HD ATOM 35 H LIG 1 5.106 2.769 1.167 0.00 0.00 +0.145 HD ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 5 36 ATOM 36 C LIG 1 -1.440 2.535 2.028 0.00 0.00 +0.133 C BRANCH 36 37 ATOM 37 C LIG 1 -0.551 2.479 3.240 0.00 0.00 +0.305 C ATOM 38 O LIG 1 -0.406 1.514 3.977 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 0.084 3.639 3.470 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 0.644 3.466 4.259 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 12