REMARK Name = BDB021744 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.607 -0.696 -1.006 0.00 0.00 -0.278 N ATOM 2 C LIG 1 -1.758 -1.479 -0.799 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -2.765 -0.844 -0.102 0.00 0.00 -0.269 N ATOM 4 H LIG 1 -2.759 0.164 -0.145 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 -1.835 -2.630 -1.221 0.00 0.00 -0.252 OA ENDROOT BRANCH 1 9 ATOM 6 N LIG 1 3.020 -0.503 -0.646 0.00 0.00 -0.302 NA ATOM 7 C LIG 1 2.908 -0.504 -2.101 0.00 0.00 +0.086 C ATOM 8 C LIG 1 1.438 -0.376 -2.512 0.00 0.00 +0.038 C ATOM 9 C LIG 1 0.508 -1.341 -1.748 0.00 0.00 +0.080 C ATOM 10 C LIG 1 1.302 -2.325 -0.872 0.00 0.00 +0.038 C ATOM 11 C LIG 1 2.367 -1.649 -0.006 0.00 0.00 +0.086 C BRANCH 6 12 ATOM 12 C LIG 1 4.375 -0.242 -0.145 0.00 0.00 +0.085 C BRANCH 12 13 ATOM 13 C LIG 1 5.470 -1.201 -0.640 0.00 0.00 +0.028 C BRANCH 13 14 ATOM 14 C LIG 1 6.823 -0.929 0.021 0.00 0.00 +0.090 C BRANCH 14 16 ATOM 15 C LIG 1 7.886 1.397 -0.752 0.00 0.00 +0.004 C ATOM 16 C LIG 1 7.407 0.352 -0.406 0.00 0.00 -0.106 C ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 6 12 ENDBRANCH 1 9 BRANCH 3 17 ATOM 17 C LIG 1 -3.954 -1.414 0.396 0.00 0.00 +0.035 A ATOM 18 C LIG 1 -4.176 -2.789 0.494 0.00 0.00 +0.035 A ATOM 19 C LIG 1 -5.380 -3.291 1.020 0.00 0.00 +0.057 A ATOM 20 C LIG 1 -6.368 -2.391 1.443 0.00 0.00 +0.012 A ATOM 21 C LIG 1 -6.149 -1.018 1.359 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.947 -0.533 0.843 0.00 0.00 +0.023 A BRANCH 19 23 ATOM 23 C LIG 1 -5.608 -4.780 1.095 0.00 0.00 +0.417 C ATOM 24 F LIG 1 -6.012 -5.307 -0.094 0.00 0.00 -0.166 F ATOM 25 F LIG 1 -6.567 -5.130 2.000 0.00 0.00 -0.166 F ATOM 26 F LIG 1 -4.494 -5.475 1.457 0.00 0.00 -0.166 F ENDBRANCH 19 23 ENDBRANCH 3 17 BRANCH 1 27 ATOM 27 C LIG 1 -0.322 0.500 -0.199 0.00 0.00 +0.146 C BRANCH 27 28 ATOM 28 C LIG 1 -0.992 1.786 -0.660 0.00 0.00 -0.009 A ATOM 29 C LIG 1 -1.018 2.936 0.169 0.00 0.00 +0.038 A ATOM 30 C LIG 1 -1.690 4.080 -0.282 0.00 0.00 +0.023 A ATOM 31 C LIG 1 -2.308 4.112 -1.534 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -2.257 3.001 -2.363 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -1.601 1.851 -1.932 0.00 0.00 +0.007 A BRANCH 29 34 ATOM 34 N LIG 1 -0.346 2.908 1.420 0.00 0.00 -0.282 N ATOM 35 H LIG 1 0.210 2.089 1.614 0.00 0.00 +0.155 HD ATOM 36 C LIG 1 -0.342 3.885 2.397 0.00 0.00 +0.241 C ATOM 37 O LIG 1 -0.968 4.936 2.404 0.00 0.00 -0.271 OA BRANCH 36 38 ATOM 38 C LIG 1 0.542 3.515 3.543 0.00 0.00 +0.060 C ATOM 39 C LIG 1 0.640 4.312 4.614 0.00 0.00 +0.013 C ENDBRANCH 36 38 ENDBRANCH 29 34 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 11