REMARK Name = BDB042971 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.456 -1.361 -1.930 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -0.842 -0.114 -1.384 0.00 0.00 +0.116 C ATOM 3 C LIG 1 0.527 -0.005 -2.054 0.00 0.00 +0.013 C ATOM 4 C LIG 1 1.184 1.383 -2.146 0.00 0.00 +0.094 C ATOM 5 N LIG 1 2.089 1.034 -1.024 0.00 0.00 -0.298 NA ATOM 6 C LIG 1 1.735 -0.399 -1.171 0.00 0.00 +0.094 C ATOM 7 C LIG 1 0.392 -0.797 -3.348 0.00 0.00 +0.030 C ATOM 8 C LIG 1 -0.532 -1.934 -2.925 0.00 0.00 +0.107 C ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 -3.895 -1.637 -2.026 0.00 0.00 +0.280 A ATOM 10 C LIG 1 -2.715 -1.072 -2.523 0.00 0.00 +0.187 A ATOM 11 N LIG 1 -2.755 -0.268 -3.610 0.00 0.00 -0.214 NA ATOM 12 C LIG 1 -3.973 -0.057 -4.136 0.00 0.00 +0.247 A ATOM 13 N LIG 1 -5.126 -0.601 -3.710 0.00 0.00 -0.134 NA ATOM 14 N LIG 1 -5.082 -1.426 -2.643 0.00 0.00 -0.106 NA BRANCH 9 15 ATOM 15 O LIG 1 -3.948 -2.526 -0.979 0.00 0.00 -0.434 OA BRANCH 15 17 ATOM 16 C LIG 1 -3.689 -0.932 0.891 0.00 0.00 +0.082 A ATOM 17 C LIG 1 -3.425 -2.141 0.232 0.00 0.00 +0.143 A ATOM 18 C LIG 1 -2.629 -3.104 0.864 0.00 0.00 +0.050 A ATOM 19 C LIG 1 -2.064 -2.841 2.114 0.00 0.00 +0.042 A ATOM 20 C LIG 1 -2.309 -1.621 2.736 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -1.767 -1.374 3.939 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -3.112 -0.661 2.139 0.00 0.00 +0.055 A BRANCH 16 24 ATOM 23 N LIG 1 -5.936 0.011 0.426 0.00 0.00 -0.295 N ATOM 24 C LIG 1 -4.543 0.119 0.313 0.00 0.00 +0.250 C ATOM 25 O LIG 1 -3.963 1.056 -0.228 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 -6.635 -1.031 1.209 0.00 0.00 +0.070 C ATOM 27 C LIG 1 -7.382 -2.019 0.314 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -7.571 -0.429 2.257 0.00 0.00 +0.028 C ENDBRANCH 23 26 BRANCH 23 30 ATOM 29 C LIG 1 -6.797 2.360 0.365 0.00 0.00 +0.024 C ATOM 30 C LIG 1 -6.731 0.993 -0.319 0.00 0.00 +0.105 C ENDBRANCH 23 30 ENDBRANCH 16 24 ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 10 BRANCH 5 31 ATOM 31 C LIG 1 3.513 1.292 -1.385 0.00 0.00 +0.060 C BRANCH 31 32 ATOM 32 C LIG 1 3.794 2.830 -1.558 0.00 0.00 +0.000 C ATOM 33 C LIG 1 5.264 3.123 -1.884 0.00 0.00 +0.009 C ATOM 34 C LIG 1 3.312 3.738 -0.418 0.00 0.00 +0.009 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 4.504 0.547 -0.445 0.00 0.00 +0.034 C BRANCH 35 36 ATOM 36 C LIG 1 4.505 0.951 1.034 0.00 0.00 +0.085 C BRANCH 36 37 ATOM 37 N LIG 1 5.218 -0.030 1.891 0.00 0.00 -0.305 NA ATOM 38 C LIG 1 4.928 0.279 3.302 0.00 0.00 +0.104 C BRANCH 37 39 ATOM 39 C LIG 1 6.681 -0.011 1.647 0.00 0.00 +0.093 C BRANCH 39 40 ATOM 40 C LIG 1 7.427 -1.179 2.302 0.00 0.00 +0.111 C BRANCH 40 41 ATOM 41 C LIG 1 8.089 -0.825 3.615 0.00 0.00 +0.212 C ATOM 42 O LIG 1 8.214 0.309 4.063 0.00 0.00 -0.276 OA ATOM 43 N LIG 1 8.606 -1.898 4.287 0.00 0.00 -0.329 N ATOM 44 H LIG 1 8.309 -2.841 4.073 0.00 0.00 +0.145 HD ATOM 45 H LIG 1 8.970 -1.722 5.211 0.00 0.00 +0.145 HD ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 5 31 TORSDOF 14