REMARK Name = BDB023508 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.222 0.102 1.429 0.00 0.00 -0.007 A ATOM 2 C LIG 1 -2.255 1.121 1.454 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -0.932 0.781 1.210 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.248 1.641 1.222 0.00 0.00 +0.250 C ATOM 5 N LIG 1 1.345 0.864 0.880 0.00 0.00 -0.256 N ATOM 6 C LIG 1 0.979 -0.556 0.726 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.223 2.810 1.556 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.511 -0.513 0.954 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -1.446 -1.524 0.923 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -1.083 -2.788 0.672 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -2.789 -1.225 1.158 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 1.659 -1.496 1.730 0.00 0.00 +0.007 A ATOM 13 C LIG 1 2.248 -2.707 1.320 0.00 0.00 +0.010 A ATOM 14 C LIG 1 2.857 -3.564 2.242 0.00 0.00 +0.020 A ATOM 15 C LIG 1 2.878 -3.229 3.592 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 3.628 -4.283 4.725 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 2.289 -2.047 4.030 0.00 0.00 +0.020 A ATOM 18 C LIG 1 1.680 -1.190 3.108 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 -5.056 1.754 2.216 0.00 0.00 +0.053 C ATOM 20 C LIG 1 -4.710 0.362 1.667 0.00 0.00 +0.130 C BRANCH 20 21 ATOM 21 C LIG 1 -5.564 0.095 0.417 0.00 0.00 +0.077 A ATOM 22 N LIG 1 -6.592 -0.792 0.567 0.00 0.00 -0.257 NA ATOM 23 C LIG 1 -7.361 -1.041 -0.516 0.00 0.00 +0.111 A ATOM 24 C LIG 1 -7.166 -0.448 -1.751 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -6.120 0.456 -1.890 0.00 0.00 +0.003 A ATOM 26 C LIG 1 -5.307 0.736 -0.795 0.00 0.00 +0.026 A ENDBRANCH 20 21 BRANCH 20 27 ATOM 27 O LIG 1 -5.106 -0.558 2.707 0.00 0.00 -0.378 OA ATOM 28 H LIG 1 -5.914 -0.988 2.354 0.00 0.00 +0.211 HD ENDBRANCH 20 27 ENDBRANCH 1 20 BRANCH 6 29 ATOM 29 O LIG 1 1.066 -0.989 -0.634 0.00 0.00 -0.347 OA BRANCH 29 30 ATOM 30 C LIG 1 2.200 -0.585 -1.382 0.00 0.00 +0.172 C BRANCH 30 31 ATOM 31 C LIG 1 2.293 -1.353 -2.695 0.00 0.00 +0.017 C ATOM 32 C LIG 1 1.020 -1.554 -3.501 0.00 0.00 +0.012 C ATOM 33 C LIG 1 1.653 -2.730 -2.809 0.00 0.00 +0.012 C BRANCH 31 34 ATOM 34 C LIG 1 3.589 -1.055 -3.423 0.00 0.00 +0.165 C BRANCH 34 35 ATOM 35 O LIG 1 3.613 -1.593 -4.739 0.00 0.00 -0.394 OA ATOM 36 H LIG 1 3.601 -2.560 -4.652 0.00 0.00 +0.209 HD ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 6 29 BRANCH 5 37 ATOM 37 C LIG 1 2.701 1.316 1.192 0.00 0.00 +0.166 C BRANCH 37 38 ATOM 38 C LIG 1 3.284 2.301 0.195 0.00 0.00 +0.059 A ATOM 39 N LIG 1 4.152 1.806 -0.730 0.00 0.00 -0.257 NA ATOM 40 C LIG 1 4.685 2.678 -1.623 0.00 0.00 +0.130 A ATOM 41 C LIG 1 4.399 4.033 -1.645 0.00 0.00 +0.070 A ATOM 42 C LIG 1 3.514 4.527 -0.691 0.00 0.00 +0.022 A ATOM 43 C LIG 1 2.953 3.654 0.241 0.00 0.00 +0.026 A BRANCH 41 44 ATOM 44 C LIG 1 5.000 4.887 -2.618 0.00 0.00 +0.101 C ATOM 45 N LIG 1 5.494 5.580 -3.407 0.00 0.00 -0.191 NA ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 5 37 TORSDOF 12