REMARK Name = BDB008687 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.036 -1.085 -1.035 0.00 0.00 +0.148 A ATOM 2 N LIG 1 0.906 -0.424 -0.568 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.198 -0.987 -1.181 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.339 -1.955 -2.010 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.382 -2.779 -2.788 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.703 -2.565 -2.647 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.320 -1.661 -1.861 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.580 -0.827 -1.104 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.694 -2.008 -1.918 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 5.394 -1.916 0.460 0.00 0.00 -0.047 A ATOM 11 C LIG 1 4.076 -2.014 -0.013 0.00 0.00 +0.018 A ATOM 12 C LIG 1 3.410 -0.902 -0.555 0.00 0.00 +0.059 A ATOM 13 C LIG 1 4.104 0.311 -0.643 0.00 0.00 +0.127 A ATOM 14 C LIG 1 5.412 0.426 -0.169 0.00 0.00 +0.046 A ATOM 15 C LIG 1 6.051 -0.683 0.387 0.00 0.00 +0.007 A BRANCH 10 17 ATOM 16 C LIG 1 5.817 -3.235 2.550 0.00 0.00 +0.009 C ATOM 17 C LIG 1 6.080 -3.118 1.057 0.00 0.00 +0.032 C ENDBRANCH 10 17 BRANCH 13 18 ATOM 18 O LIG 1 3.499 1.401 -1.205 0.00 0.00 -0.506 OA ATOM 19 H LIG 1 4.158 2.107 -1.310 0.00 0.00 +0.292 HD ENDBRANCH 13 18 ENDBRANCH 1 12 BRANCH 6 20 ATOM 20 C LIG 1 -2.570 -3.466 -3.486 0.00 0.00 +0.375 C ATOM 21 O LIG 1 -3.788 -3.453 -3.529 0.00 0.00 -0.242 OA BRANCH 20 22 ATOM 22 O LIG 1 -1.808 -4.327 -4.220 0.00 0.00 -0.475 OA ATOM 23 H LIG 1 -0.852 -4.170 -4.038 0.00 0.00 +0.296 HD ENDBRANCH 20 22 ENDBRANCH 6 20 BRANCH 8 24 ATOM 24 N LIG 1 -2.189 0.125 -0.290 0.00 0.00 -0.324 N ATOM 25 H LIG 1 -1.737 1.024 -0.426 0.00 0.00 +0.148 HD BRANCH 24 26 ATOM 26 C LIG 1 -3.656 0.232 -0.346 0.00 0.00 +0.072 C ATOM 27 C LIG 1 -4.038 1.654 0.080 0.00 0.00 +0.028 C BRANCH 26 28 ATOM 28 C LIG 1 -4.301 -0.840 0.545 0.00 0.00 +0.009 C ATOM 29 C LIG 1 -5.823 -0.798 0.868 0.00 0.00 +0.005 C ATOM 30 C LIG 1 -5.474 -1.452 2.223 0.00 0.00 +0.001 C ATOM 31 C LIG 1 -4.070 -0.826 2.084 0.00 0.00 +0.005 C ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 8 24 BRANCH 2 32 ATOM 32 C LIG 1 0.873 0.530 0.537 0.00 0.00 +0.159 C BRANCH 32 33 ATOM 33 C LIG 1 0.431 1.931 0.164 0.00 0.00 -0.028 A ATOM 34 C LIG 1 0.565 2.466 -1.125 0.00 0.00 +0.006 A ATOM 35 C LIG 1 0.131 3.764 -1.410 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -0.432 4.567 -0.408 0.00 0.00 +0.055 A ATOM 37 C LIG 1 -0.560 4.040 0.883 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -0.125 2.742 1.167 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 -0.922 5.959 -0.723 0.00 0.00 +0.417 C ATOM 40 F LIG 1 -0.839 6.807 0.341 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -0.225 6.557 -1.729 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -2.227 5.971 -1.110 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 11