REMARK Name = BDB010107 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.043 -2.254 -0.728 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -0.965 -1.634 -0.116 0.00 0.00 -0.315 N ATOM 3 C LIG 1 0.147 -1.844 -0.906 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.348 -2.530 -2.003 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.393 -2.903 -3.056 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 1.667 -2.528 -2.936 0.00 0.00 +0.242 A ATOM 7 N LIG 1 2.253 -1.860 -1.902 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.495 -1.501 -0.848 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -1.680 -2.783 -1.879 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -6.757 -0.638 -0.977 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -5.701 -1.464 -0.304 0.00 0.00 -0.050 A ATOM 12 C LIG 1 -4.394 -1.487 -0.809 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -3.406 -2.275 -0.204 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -3.744 -3.080 0.889 0.00 0.00 +0.011 A ATOM 15 C LIG 1 -5.047 -3.077 1.387 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -6.021 -2.272 0.793 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 2.613 -2.883 -4.053 0.00 0.00 +0.375 C ATOM 18 O LIG 1 2.334 -3.469 -5.083 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 3.875 -2.454 -3.760 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 3.870 -2.012 -2.880 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 2.051 -0.850 0.251 0.00 0.00 -0.324 N ATOM 22 H LIG 1 1.981 -1.484 1.045 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 3.409 -0.296 0.127 0.00 0.00 +0.075 C BRANCH 23 24 ATOM 24 C LIG 1 3.375 1.097 -0.516 0.00 0.00 +0.009 C ATOM 25 C LIG 1 4.740 1.814 -0.741 0.00 0.00 +0.005 C ATOM 26 C LIG 1 4.120 2.431 -2.011 0.00 0.00 +0.001 C ATOM 27 C LIG 1 3.195 1.199 -2.060 0.00 0.00 +0.005 C ENDBRANCH 23 24 BRANCH 23 28 ATOM 28 C LIG 1 4.046 -0.224 1.536 0.00 0.00 +0.025 C BRANCH 28 29 ATOM 29 C LIG 1 3.323 0.696 2.533 0.00 0.00 +0.030 C BRANCH 29 30 ATOM 30 C LIG 1 3.935 0.613 3.927 0.00 0.00 +0.156 C BRANCH 30 31 ATOM 31 O LIG 1 5.297 1.014 3.899 0.00 0.00 -0.395 OA ATOM 32 H LIG 1 5.321 1.961 3.679 0.00 0.00 +0.209 HD ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 33 ATOM 33 C LIG 1 -1.032 -0.863 1.119 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 C LIG 1 -1.559 0.533 0.895 0.00 0.00 -0.028 A ATOM 35 C LIG 1 -0.800 1.489 0.204 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -1.296 2.778 -0.005 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -2.559 3.144 0.480 0.00 0.00 +0.055 A ATOM 38 C LIG 1 -3.319 2.189 1.169 0.00 0.00 +0.013 A ATOM 39 C LIG 1 -2.823 0.900 1.379 0.00 0.00 +0.006 A BRANCH 37 40 ATOM 40 C LIG 1 -3.111 4.527 0.238 0.00 0.00 +0.417 C ATOM 41 F LIG 1 -3.957 4.570 -0.827 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -3.820 5.007 1.299 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -2.146 5.456 -0.011 0.00 0.00 -0.166 F ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 13