REMARK Name = BDB019861 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.431 -2.513 -0.198 0.00 0.00 -0.013 A ATOM 2 C LIG 1 0.328 -1.925 -0.834 0.00 0.00 +0.021 A ATOM 3 C LIG 1 0.460 -0.707 -1.517 0.00 0.00 +0.038 A ATOM 4 C LIG 1 1.709 -0.082 -1.599 0.00 0.00 +0.018 A ATOM 5 C LIG 1 2.828 -0.655 -0.984 0.00 0.00 -0.026 A ATOM 6 C LIG 1 2.674 -1.862 -0.282 0.00 0.00 +0.014 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -0.699 -0.050 -2.184 0.00 0.00 +0.245 C ATOM 8 N LIG 1 -1.936 -0.297 -1.631 0.00 0.00 -0.304 N ATOM 9 H LIG 1 -1.974 -0.669 -0.695 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -0.514 0.683 -3.149 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 -3.114 0.412 -2.086 0.00 0.00 +0.107 C BRANCH 11 12 ATOM 12 C LIG 1 -3.317 1.663 -1.240 0.00 0.00 -0.027 A ATOM 13 C LIG 1 -3.865 1.608 0.056 0.00 0.00 +0.011 A ATOM 14 C LIG 1 -4.021 2.771 0.825 0.00 0.00 -0.015 A ATOM 15 C LIG 1 -4.587 2.710 2.210 0.00 0.00 +0.047 C ATOM 16 C LIG 1 -3.588 3.988 0.295 0.00 0.00 +0.126 A ATOM 17 F LIG 1 -3.703 5.110 1.021 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -3.027 4.064 -0.974 0.00 0.00 +0.039 A ATOM 19 C LIG 1 -2.888 2.905 -1.738 0.00 0.00 +0.008 A ENDBRANCH 11 12 BRANCH 11 20 ATOM 20 C LIG 1 -4.348 -0.465 -2.073 0.00 0.00 +0.014 C ATOM 21 C LIG 1 -4.303 -1.866 -2.642 0.00 0.00 +0.006 C ATOM 22 C LIG 1 -4.546 -1.667 -1.172 0.00 0.00 +0.006 C ENDBRANCH 11 20 ENDBRANCH 8 11 ENDBRANCH 3 7 BRANCH 1 24 ATOM 23 C LIG 1 1.852 -3.917 1.761 0.00 0.00 +0.022 C ATOM 24 C LIG 1 1.306 -3.795 0.534 0.00 0.00 +0.055 C BRANCH 24 25 ATOM 25 C LIG 1 0.555 -4.916 -0.142 0.00 0.00 +0.417 C ATOM 26 F LIG 1 0.692 -6.101 0.511 0.00 0.00 -0.166 F ATOM 27 F LIG 1 0.977 -5.126 -1.415 0.00 0.00 -0.166 F ATOM 28 F LIG 1 -0.780 -4.668 -0.203 0.00 0.00 -0.166 F ENDBRANCH 24 25 ENDBRANCH 1 24 BRANCH 5 29 ATOM 29 C LIG 1 4.176 0.030 -1.036 0.00 0.00 +0.159 C BRANCH 29 30 ATOM 30 N LIG 1 4.386 0.850 0.137 0.00 0.00 -0.313 N ATOM 31 C LIG 1 5.022 0.397 1.295 0.00 0.00 +0.204 A ATOM 32 N LIG 1 5.531 -0.766 1.492 0.00 0.00 -0.268 NA ATOM 33 H LIG 1 5.928 -0.796 2.431 0.00 0.00 +0.190 HD ATOM 34 N LIG 1 4.964 1.490 2.168 0.00 0.00 -0.320 N ATOM 35 C LIG 1 5.428 1.485 3.532 0.00 0.00 +0.152 C ATOM 36 C LIG 1 4.282 2.537 1.558 0.00 0.00 +0.106 A ATOM 37 C LIG 1 3.934 2.149 0.324 0.00 0.00 +0.107 A ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 8