REMARK Name = BDB037802 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.330 -1.681 1.968 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.243 -0.790 1.377 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.885 0.337 0.661 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -2.064 1.109 0.551 0.00 0.00 +0.086 A ATOM 5 N LIG 1 -3.104 0.463 1.094 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 0.519 0.631 0.282 0.00 0.00 +0.083 C ATOM 7 C LIG 1 1.455 0.039 1.348 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.639 -0.787 1.363 0.00 0.00 -0.218 N ATOM 9 C LIG 1 1.041 -1.364 1.867 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.926 -2.131 2.272 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.668 0.111 -1.145 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.793 1.042 -2.194 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.925 0.622 -3.519 0.00 0.00 +0.038 A ATOM 14 C LIG 1 0.943 -0.734 -3.808 0.00 0.00 +0.123 A ATOM 15 F LIG 1 1.071 -1.141 -5.078 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.832 -1.677 -2.797 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.697 -1.259 -1.470 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -3.576 -1.851 1.414 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -4.877 -1.601 1.874 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -5.818 -2.631 1.900 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -5.474 -3.902 1.443 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.194 -4.142 0.943 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -3.248 -3.116 0.917 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 2.867 -0.002 0.953 0.00 0.00 -0.299 N ATOM 25 H LIG 1 3.368 -0.846 1.218 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.575 1.151 0.710 0.00 0.00 +0.245 C ATOM 27 O LIG 1 3.061 2.263 0.733 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 5.032 0.996 0.444 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.876 2.084 0.707 0.00 0.00 +0.025 A ATOM 30 C LIG 1 7.257 1.995 0.464 0.00 0.00 +0.056 A ATOM 31 C LIG 1 7.779 0.795 -0.041 0.00 0.00 +0.012 A ATOM 32 C LIG 1 6.939 -0.285 -0.320 0.00 0.00 +0.001 A ATOM 33 C LIG 1 5.567 -0.185 -0.083 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 8.162 3.161 0.779 0.00 0.00 +0.417 C ATOM 35 F LIG 1 9.325 3.143 0.069 0.00 0.00 -0.166 F ATOM 36 F LIG 1 8.525 3.191 2.090 0.00 0.00 -0.166 F ATOM 37 F LIG 1 7.588 4.368 0.520 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -0.291 -4.157 2.390 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -0.677 -2.768 2.887 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -2.229 2.486 -0.024 0.00 0.00 +0.166 C BRANCH 40 41 ATOM 41 N LIG 1 -3.395 2.552 -0.890 0.00 0.00 -0.280 N ATOM 42 C LIG 1 -3.554 1.732 -2.076 0.00 0.00 +0.180 C ATOM 43 C LIG 1 -5.033 1.926 -2.399 0.00 0.00 +0.047 C ATOM 44 C LIG 1 -5.328 3.352 -1.938 0.00 0.00 +0.099 C ATOM 45 C LIG 1 -4.342 3.557 -0.814 0.00 0.00 +0.217 C ATOM 46 O LIG 1 -4.366 4.479 -0.017 0.00 0.00 -0.276 OA BRANCH 42 47 ATOM 47 C LIG 1 -2.700 2.188 -3.193 0.00 0.00 +0.085 C ATOM 48 N LIG 1 -2.032 2.561 -4.066 0.00 0.00 -0.195 NA ENDBRANCH 42 47 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 9