REMARK Name = BDB023576 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.861 -0.302 -0.999 0.00 0.00 -0.013 A ATOM 2 C LIG 1 1.065 -1.448 -1.164 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -0.308 -1.291 -1.295 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -1.320 -2.335 -1.417 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -2.543 -1.707 -1.474 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -2.442 -0.237 -1.488 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -1.073 -3.525 -1.438 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.948 -0.059 -1.306 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -0.175 1.070 -1.141 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.728 2.287 -1.122 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.212 0.957 -0.994 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -3.304 0.356 -0.361 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -4.612 0.817 -0.610 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -5.418 1.316 0.419 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.933 1.354 1.721 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -5.923 1.959 2.990 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.651 0.891 2.003 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.848 0.388 0.974 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 3.390 -0.398 -0.880 0.00 0.00 +0.091 C ATOM 20 C LIG 1 3.995 0.095 -2.209 0.00 0.00 +0.047 C BRANCH 19 26 ATOM 21 C LIG 1 7.397 2.033 3.730 0.00 0.00 +0.109 C ATOM 22 C LIG 1 5.896 1.912 3.710 0.00 0.00 +0.212 C ATOM 23 N LIG 1 5.332 1.072 2.760 0.00 0.00 -0.302 N ATOM 24 C LIG 1 6.076 0.223 1.838 0.00 0.00 +0.108 C ATOM 25 C LIG 1 5.522 0.309 0.416 0.00 0.00 +0.025 C ATOM 26 C LIG 1 3.973 0.397 0.335 0.00 0.00 +0.028 C ATOM 27 C LIG 1 3.361 -0.016 1.689 0.00 0.00 +0.025 C ATOM 28 C LIG 1 3.886 0.895 2.799 0.00 0.00 +0.108 C ATOM 29 O LIG 1 5.211 2.548 4.514 0.00 0.00 -0.276 OA ENDBRANCH 19 26 BRANCH 19 30 ATOM 30 O LIG 1 3.795 -1.766 -0.744 0.00 0.00 -0.384 OA ATOM 31 H LIG 1 3.341 -2.144 0.028 0.00 0.00 +0.211 HD ENDBRANCH 19 30 ENDBRANCH 1 19 BRANCH 6 32 ATOM 32 O LIG 1 -2.827 0.135 -2.815 0.00 0.00 -0.345 OA BRANCH 32 33 ATOM 33 C LIG 1 -2.809 1.518 -3.152 0.00 0.00 +0.191 C BRANCH 33 34 ATOM 34 C LIG 1 -1.754 1.800 -4.217 0.00 0.00 +0.184 C BRANCH 34 35 ATOM 35 O LIG 1 -1.638 3.196 -4.455 0.00 0.00 -0.393 OA ATOM 36 H LIG 1 -1.258 3.599 -3.655 0.00 0.00 +0.209 HD ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 6 32 BRANCH 5 37 ATOM 37 C LIG 1 -3.762 -2.432 -1.812 0.00 0.00 +0.166 C BRANCH 37 38 ATOM 38 C LIG 1 -4.756 -2.545 -0.678 0.00 0.00 +0.059 A ATOM 39 N LIG 1 -6.036 -2.166 -0.937 0.00 0.00 -0.257 NA ATOM 40 C LIG 1 -6.931 -2.267 0.077 0.00 0.00 +0.131 A ATOM 41 C LIG 1 -6.613 -2.723 1.346 0.00 0.00 +0.059 A ATOM 42 CL LIG 1 -7.804 -2.816 2.576 0.00 0.00 -0.082 Cl ATOM 43 C LIG 1 -5.305 -3.118 1.594 0.00 0.00 +0.023 A ATOM 44 C LIG 1 -4.365 -3.040 0.568 0.00 0.00 +0.026 A ENDBRANCH 37 38 ENDBRANCH 5 37 TORSDOF 10