REMARK Name = BDB023452 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.925 1.052 1.016 0.00 0.00 -0.013 A ATOM 2 C LIG 1 2.543 0.012 0.142 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.201 -0.325 0.039 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.579 -1.365 -0.781 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.789 -1.278 -0.594 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -1.142 -0.268 0.407 0.00 0.00 +0.195 C ATOM 7 O LIG 1 1.202 -2.136 -1.481 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.200 0.328 0.741 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.546 1.353 1.587 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.394 2.030 2.258 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.890 1.718 1.723 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.767 -0.880 1.677 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.309 -2.099 2.214 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -1.869 -2.629 3.382 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.885 -1.943 4.039 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.571 -2.592 5.476 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.352 -0.733 3.533 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.790 -0.202 2.369 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 4.682 2.375 2.364 0.00 0.00 +0.047 C ATOM 20 C LIG 1 4.399 1.488 1.135 0.00 0.00 +0.091 C BRANCH 20 21 ATOM 21 C LIG 1 5.415 0.298 1.051 0.00 0.00 +0.029 C ATOM 22 C LIG 1 6.895 0.723 1.017 0.00 0.00 +0.035 C ATOM 23 C LIG 1 7.792 -0.485 0.731 0.00 0.00 +0.160 C ATOM 24 O LIG 1 7.217 -1.722 1.157 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 6.492 -1.598 2.374 0.00 0.00 +0.160 C ATOM 26 C LIG 1 5.229 -0.765 2.153 0.00 0.00 +0.035 C ENDBRANCH 20 21 BRANCH 20 27 ATOM 27 O LIG 1 4.645 2.335 -0.001 0.00 0.00 -0.384 OA ATOM 28 H LIG 1 4.268 1.903 -0.786 0.00 0.00 +0.211 HD ENDBRANCH 20 27 ENDBRANCH 1 20 BRANCH 6 29 ATOM 29 O LIG 1 -2.086 0.642 -0.172 0.00 0.00 -0.346 OA BRANCH 29 30 ATOM 30 C LIG 1 -1.597 1.539 -1.167 0.00 0.00 +0.179 C BRANCH 30 31 ATOM 31 C LIG 1 -2.688 2.539 -1.495 0.00 0.00 +0.070 C ATOM 32 C LIG 1 -3.046 3.567 -0.427 0.00 0.00 +0.019 C ATOM 33 C LIG 1 -2.265 3.999 -1.629 0.00 0.00 +0.019 C BRANCH 31 34 ATOM 34 C LIG 1 -3.724 2.077 -2.466 0.00 0.00 +0.219 C ATOM 35 O LIG 1 -3.466 1.961 -3.654 0.00 0.00 -0.275 OA ATOM 36 N LIG 1 -4.958 1.810 -1.956 0.00 0.00 -0.329 N ATOM 37 H LIG 1 -5.207 2.052 -1.008 0.00 0.00 +0.145 HD ATOM 38 H LIG 1 -5.699 1.650 -2.628 0.00 0.00 +0.145 HD ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 6 29 BRANCH 5 39 ATOM 39 C LIG 1 -1.735 -2.247 -1.140 0.00 0.00 +0.148 C BRANCH 39 40 ATOM 40 C LIG 1 -2.356 -1.851 -2.467 0.00 0.00 -0.005 A ATOM 41 C LIG 1 -3.727 -1.994 -2.776 0.00 0.00 +0.094 A ATOM 42 C LIG 1 -4.224 -1.635 -4.042 0.00 0.00 +0.047 A ATOM 43 C LIG 1 -3.362 -1.147 -5.016 0.00 0.00 +0.043 A ATOM 44 CL LIG 1 -3.974 -0.712 -6.563 0.00 0.00 -0.083 Cl ATOM 45 C LIG 1 -2.004 -1.032 -4.753 0.00 0.00 +0.020 A ATOM 46 C LIG 1 -1.508 -1.394 -3.498 0.00 0.00 +0.008 A BRANCH 41 47 ATOM 47 S LIG 1 -4.897 -2.749 -1.651 0.00 0.00 -0.006 S ATOM 48 O LIG 1 -6.112 -3.024 -2.394 0.00 0.00 -0.170 OA ATOM 49 O LIG 1 -4.211 -3.823 -0.958 0.00 0.00 -0.170 OA ATOM 50 C LIG 1 -5.280 -1.465 -0.492 0.00 0.00 +0.200 C ENDBRANCH 41 47 ENDBRANCH 39 40 ENDBRANCH 5 39 TORSDOF 11