REMARK Name = BDB040952 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.744 0.940 -1.773 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.712 -0.009 -1.401 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.451 -1.128 -0.634 0.00 0.00 +0.028 A ATOM 4 C LIG 1 -2.584 -1.956 -0.774 0.00 0.00 +0.094 A ATOM 5 N LIG 1 -3.516 -1.373 -1.542 0.00 0.00 -0.167 NA ATOM 6 C LIG 1 -0.148 -1.366 0.031 0.00 0.00 +0.085 C ATOM 7 C LIG 1 0.964 -0.689 -0.787 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -3.076 -0.090 -1.696 0.00 0.00 -0.218 N ATOM 9 C LIG 1 0.589 0.694 -1.387 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.497 1.509 -1.597 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.331 -0.903 1.465 0.00 0.00 -0.019 A ATOM 12 C LIG 1 -0.431 0.438 1.840 0.00 0.00 +0.118 A ATOM 13 N LIG 1 -0.582 0.871 3.112 0.00 0.00 -0.227 NA ATOM 14 C LIG 1 -0.635 -0.076 4.069 0.00 0.00 +0.213 A ATOM 15 F LIG 1 -0.783 0.332 5.338 0.00 0.00 -0.184 F ATOM 16 C LIG 1 -0.542 -1.431 3.819 0.00 0.00 +0.059 A ATOM 17 C LIG 1 -0.387 -1.848 2.500 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -4.035 0.919 -1.965 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -5.169 0.607 -2.728 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -6.133 1.585 -2.976 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -5.983 2.865 -2.441 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.879 3.164 -1.644 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -3.910 2.189 -1.395 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 2.239 -0.548 -0.074 0.00 0.00 -0.299 N ATOM 25 H LIG 1 2.742 0.317 -0.257 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.942 -1.647 0.362 0.00 0.00 +0.245 C ATOM 27 O LIG 1 2.511 -2.790 0.270 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.288 -1.387 0.942 0.00 0.00 +0.037 A ATOM 29 C LIG 1 4.611 -0.168 1.554 0.00 0.00 +0.025 A ATOM 30 C LIG 1 5.892 0.042 2.095 0.00 0.00 +0.056 A ATOM 31 C LIG 1 6.835 -0.996 2.032 0.00 0.00 +0.012 A ATOM 32 C LIG 1 6.511 -2.215 1.437 0.00 0.00 +0.001 A ATOM 33 C LIG 1 5.240 -2.412 0.896 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 6.232 1.346 2.775 0.00 0.00 +0.417 C ATOM 35 F LIG 1 5.560 2.408 2.250 0.00 0.00 -0.166 F ATOM 36 F LIG 1 5.934 1.330 4.102 0.00 0.00 -0.166 F ATOM 37 F LIG 1 7.554 1.664 2.689 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -0.765 3.425 -2.132 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -0.948 2.034 -2.728 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -2.817 -3.334 -0.238 0.00 0.00 +0.213 C BRANCH 40 41 ATOM 41 O LIG 1 -3.900 -3.990 -0.897 0.00 0.00 -0.389 OA ATOM 42 H LIG 1 -4.371 -3.269 -1.366 0.00 0.00 +0.210 HD ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 8