REMARK Name = BDB020774 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.913 -0.188 0.866 0.00 0.00 -0.257 N ATOM 2 C LIG 1 0.169 0.445 -0.221 0.00 0.00 +0.195 C ATOM 3 C LIG 1 -1.235 -0.028 0.042 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -1.256 -0.875 1.144 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -2.416 -1.472 1.611 0.00 0.00 +0.020 A ATOM 6 C LIG 1 -3.626 -1.213 0.939 0.00 0.00 -0.013 A ATOM 7 C LIG 1 -3.598 -0.346 -0.184 0.00 0.00 +0.045 A ATOM 8 C LIG 1 -2.408 0.239 -0.624 0.00 0.00 +0.132 A ATOM 9 F LIG 1 -2.425 1.059 -1.681 0.00 0.00 -0.205 F ATOM 10 C LIG 1 0.110 -0.974 1.671 0.00 0.00 +0.250 C ATOM 11 O LIG 1 0.426 -1.624 2.647 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 0.651 -0.025 -1.605 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.772 -1.399 -1.906 0.00 0.00 +0.010 A ATOM 14 C LIG 1 1.218 -1.829 -3.159 0.00 0.00 +0.020 A ATOM 15 C LIG 1 1.538 -0.894 -4.137 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 2.095 -1.422 -5.677 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 1.412 0.466 -3.876 0.00 0.00 +0.020 A ATOM 18 C LIG 1 0.969 0.897 -2.621 0.00 0.00 +0.010 A ENDBRANCH 2 12 BRANCH 6 19 ATOM 19 C LIG 1 -4.940 -1.842 1.401 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -5.942 -0.764 1.832 0.00 0.00 +0.046 C ATOM 21 C LIG 1 -5.537 -2.735 0.307 0.00 0.00 +0.046 C BRANCH 19 22 ATOM 22 O LIG 1 -4.697 -2.674 2.540 0.00 0.00 -0.385 OA ATOM 23 H LIG 1 -5.546 -3.061 2.816 0.00 0.00 +0.211 HD ENDBRANCH 19 22 ENDBRANCH 6 19 BRANCH 1 24 ATOM 24 C LIG 1 2.324 0.046 1.118 0.00 0.00 +0.146 C BRANCH 24 28 ATOM 25 C LIG 1 4.875 -2.683 -1.048 0.00 0.00 +0.025 A ATOM 26 C LIG 1 4.816 -1.338 -1.417 0.00 0.00 +0.017 A ATOM 27 C LIG 1 4.001 -0.452 -0.708 0.00 0.00 +0.006 A ATOM 28 C LIG 1 3.232 -0.902 0.374 0.00 0.00 -0.030 A ATOM 29 C LIG 1 3.305 -2.253 0.742 0.00 0.00 +0.006 A ATOM 30 C LIG 1 4.122 -3.139 0.035 0.00 0.00 +0.017 A BRANCH 25 32 ATOM 31 C LIG 1 6.398 -4.353 -2.395 0.00 0.00 +0.009 C ATOM 32 C LIG 1 5.704 -3.591 -1.780 0.00 0.00 -0.070 C ENDBRANCH 25 32 ENDBRANCH 24 28 ENDBRANCH 1 24 BRANCH 2 33 ATOM 33 O LIG 1 0.314 1.865 -0.124 0.00 0.00 -0.347 OA BRANCH 33 34 ATOM 34 C LIG 1 -0.196 2.500 1.048 0.00 0.00 +0.172 C BRANCH 34 35 ATOM 35 C LIG 1 0.158 3.980 1.045 0.00 0.00 +0.017 C ATOM 36 C LIG 1 1.478 4.434 0.445 0.00 0.00 +0.012 C ATOM 37 C LIG 1 0.191 4.728 -0.276 0.00 0.00 +0.012 C BRANCH 35 38 ATOM 38 C LIG 1 -0.364 4.721 2.250 0.00 0.00 +0.165 C BRANCH 38 39 ATOM 39 O LIG 1 0.316 4.267 3.411 0.00 0.00 -0.394 OA ATOM 40 H LIG 1 1.257 4.475 3.285 0.00 0.00 +0.209 HD ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 11