REMARK Name = BDB006311 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.868 0.259 0.355 0.00 0.00 +0.053 C ATOM 2 C LIG 1 -0.495 0.694 0.918 0.00 0.00 +0.223 C ATOM 3 O LIG 1 -0.573 1.704 1.621 0.00 0.00 -0.275 OA ATOM 4 N LIG 1 -1.632 -0.018 0.522 0.00 0.00 -0.288 N ATOM 5 C LIG 1 -1.505 -1.055 -0.535 0.00 0.00 +0.114 C ATOM 6 C LIG 1 -0.314 -2.003 -0.226 0.00 0.00 +0.045 C ATOM 7 C LIG 1 0.953 -1.275 0.261 0.00 0.00 +0.026 C ATOM 8 C LIG 1 1.056 0.953 -1.009 0.00 0.00 +0.021 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -2.784 -1.851 -0.821 0.00 0.00 -0.024 A ATOM 10 C LIG 1 -3.257 -2.855 0.042 0.00 0.00 +0.045 A ATOM 11 C LIG 1 -4.437 -3.540 -0.248 0.00 0.00 +0.142 A ATOM 12 F LIG 1 -4.853 -4.483 0.609 0.00 0.00 -0.204 F ATOM 13 C LIG 1 -5.168 -3.248 -1.393 0.00 0.00 +0.076 A ATOM 14 CL LIG 1 -6.627 -4.090 -1.748 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -4.714 -2.261 -2.263 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -3.530 -1.571 -1.981 0.00 0.00 +0.007 A ENDBRANCH 5 9 BRANCH 6 17 ATOM 17 C LIG 1 0.015 -2.960 -1.366 0.00 0.00 -0.041 A ATOM 18 C LIG 1 -0.052 -4.348 -1.150 0.00 0.00 +0.024 A ATOM 19 C LIG 1 0.250 -5.240 -2.180 0.00 0.00 +0.041 A ATOM 20 CL LIG 1 0.161 -6.934 -1.891 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 0.625 -4.771 -3.436 0.00 0.00 +0.020 A ATOM 22 C LIG 1 0.695 -3.397 -3.662 0.00 0.00 +0.002 A ATOM 23 C LIG 1 0.394 -2.497 -2.635 0.00 0.00 +0.004 A ENDBRANCH 6 17 BRANCH 1 24 ATOM 24 C LIG 1 1.946 0.769 1.360 0.00 0.00 +0.112 C BRANCH 24 27 ATOM 25 N LIG 1 4.218 0.641 2.139 0.00 0.00 -0.285 N ATOM 26 H LIG 1 3.756 0.917 2.996 0.00 0.00 +0.155 HD ATOM 27 C LIG 1 3.400 0.440 1.038 0.00 0.00 +0.218 C ATOM 28 O LIG 1 3.767 0.079 -0.073 0.00 0.00 -0.275 OA BRANCH 25 33 ATOM 29 C LIG 1 7.829 0.043 1.274 0.00 0.00 +0.136 A ATOM 30 C LIG 1 8.412 0.248 2.538 0.00 0.00 +0.100 A ATOM 31 C LIG 1 7.586 0.564 3.627 0.00 0.00 +0.020 A ATOM 32 C LIG 1 6.206 0.685 3.467 0.00 0.00 +0.024 A ATOM 33 C LIG 1 5.619 0.489 2.216 0.00 0.00 +0.037 A ATOM 34 C LIG 1 6.437 0.170 1.128 0.00 0.00 +0.069 A BRANCH 29 36 ATOM 35 C LIG 1 8.090 -0.632 -1.011 0.00 0.00 +0.277 C ATOM 36 O LIG 1 8.677 -0.258 0.234 0.00 0.00 -0.494 OA ENDBRANCH 29 36 BRANCH 30 37 ATOM 37 C LIG 1 9.878 0.156 2.829 0.00 0.00 +0.340 C ATOM 38 O LIG 1 10.318 0.245 3.966 0.00 0.00 -0.245 OA BRANCH 37 39 ATOM 39 O LIG 1 10.687 0.001 1.760 0.00 0.00 -0.477 OA ATOM 40 H LIG 1 10.190 -0.074 0.915 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 30 37 ENDBRANCH 25 33 ENDBRANCH 24 27 ENDBRANCH 1 24 BRANCH 4 41 ATOM 41 C LIG 1 -2.962 0.588 0.833 0.00 0.00 +0.101 C BRANCH 41 42 ATOM 42 C LIG 1 -3.176 0.603 2.341 0.00 0.00 +0.011 C ATOM 43 C LIG 1 -3.341 -0.667 3.135 0.00 0.00 +0.006 C ATOM 44 C LIG 1 -4.521 0.235 2.920 0.00 0.00 +0.006 C ENDBRANCH 41 42 BRANCH 41 45 ATOM 45 C LIG 1 -3.105 2.004 0.249 0.00 0.00 +0.189 C BRANCH 45 46 ATOM 46 S LIG 1 -4.638 2.189 -0.647 0.00 0.00 -0.024 S ATOM 47 O LIG 1 -4.426 1.578 -1.949 0.00 0.00 -0.174 OA ATOM 48 O LIG 1 -5.723 1.727 0.200 0.00 0.00 -0.174 OA BRANCH 46 49 ATOM 49 C LIG 1 -4.857 3.993 -0.900 0.00 0.00 +0.080 C ATOM 50 C LIG 1 -6.038 4.198 -1.865 0.00 0.00 +0.035 C ATOM 51 C LIG 1 -3.591 4.608 -1.510 0.00 0.00 +0.035 C ATOM 52 C LIG 1 -5.179 4.682 0.435 0.00 0.00 +0.035 C ENDBRANCH 46 49 ENDBRANCH 45 46 ENDBRANCH 41 45 ENDBRANCH 4 41 TORSDOF 13