REMARK Name = BDB058378 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.729 0.551 -0.107 0.00 0.00 -0.302 N ATOM 2 H LIG 1 -0.814 0.071 0.790 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 -1.830 1.134 -0.681 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.823 1.587 -1.827 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -3.087 1.184 0.206 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 -3.855 2.338 -0.259 0.00 0.00 -0.299 N ATOM 7 H LIG 1 -3.740 2.578 -1.235 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -4.818 2.930 0.520 0.00 0.00 +0.261 C ATOM 9 O LIG 1 -5.082 2.511 1.643 0.00 0.00 -0.269 OA BRANCH 8 10 ATOM 10 C LIG 1 -5.497 4.053 -0.089 0.00 0.00 +0.103 A ATOM 11 N LIG 1 -5.073 4.770 -1.186 0.00 0.00 -0.351 N ATOM 12 H LIG 1 -4.211 4.607 -1.686 0.00 0.00 +0.166 HD ATOM 13 C LIG 1 -5.960 5.776 -1.494 0.00 0.00 +0.047 A ATOM 14 C LIG 1 -6.983 5.722 -0.549 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -8.033 6.655 -0.626 0.00 0.00 +0.030 A ATOM 16 C LIG 1 -8.015 7.607 -1.651 0.00 0.00 +0.042 A ATOM 17 C LIG 1 -6.981 7.643 -2.584 0.00 0.00 +0.022 A ATOM 18 CL LIG 1 -9.295 8.755 -1.759 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -5.928 6.725 -2.523 0.00 0.00 +0.027 A ATOM 20 C LIG 1 -6.676 4.650 0.330 0.00 0.00 +0.041 A ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 21 ATOM 21 C LIG 1 -3.901 -0.114 0.082 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -3.220 -1.325 0.671 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -2.782 -2.368 -0.159 0.00 0.00 +0.012 A ATOM 24 C LIG 1 -2.138 -3.498 0.372 0.00 0.00 -0.018 A ATOM 25 C LIG 1 -1.920 -3.579 1.765 0.00 0.00 -0.018 A ATOM 26 C LIG 1 -1.273 -4.708 2.295 0.00 0.00 +0.008 A ATOM 27 C LIG 1 -0.859 -5.748 1.463 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -1.081 -5.672 0.091 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -2.361 -2.534 2.590 0.00 0.00 +0.009 A ATOM 30 C LIG 1 -1.712 -4.552 -0.453 0.00 0.00 +0.008 A ATOM 31 C LIG 1 -3.012 -1.423 2.051 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 5 21 ENDBRANCH 3 5 BRANCH 1 32 ATOM 32 C LIG 1 0.546 0.398 -0.801 0.00 0.00 +0.169 C BRANCH 32 35 ATOM 33 N LIG 1 2.546 -1.024 -0.612 0.00 0.00 -0.302 N ATOM 34 H LIG 1 2.837 -0.595 -1.488 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 1.411 -0.578 0.021 0.00 0.00 +0.234 C ATOM 36 O LIG 1 1.107 -0.912 1.165 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 3.618 -1.688 0.125 0.00 0.00 +0.160 C BRANCH 37 38 ATOM 38 C LIG 1 4.946 -1.076 -0.378 0.00 0.00 +0.238 C ATOM 39 N LIG 1 6.013 -1.322 0.463 0.00 0.00 -0.282 N ATOM 40 H LIG 1 5.826 -1.799 1.341 0.00 0.00 +0.155 HD ATOM 41 O LIG 1 4.986 -0.475 -1.452 0.00 0.00 -0.273 OA BRANCH 39 42 ATOM 42 C LIG 1 7.360 -0.936 0.286 0.00 0.00 +0.069 A ATOM 43 C LIG 1 8.259 -1.279 1.305 0.00 0.00 +0.144 A ATOM 44 F LIG 1 7.811 -1.946 2.381 0.00 0.00 -0.204 F ATOM 45 C LIG 1 9.609 -0.949 1.233 0.00 0.00 +0.040 A ATOM 46 C LIG 1 10.085 -0.261 0.120 0.00 0.00 +0.003 A ATOM 47 C LIG 1 9.204 0.089 -0.905 0.00 0.00 +0.002 A ATOM 48 C LIG 1 7.847 -0.246 -0.824 0.00 0.00 +0.026 A ENDBRANCH 39 42 ENDBRANCH 37 38 BRANCH 37 49 ATOM 49 C LIG 1 3.618 -3.201 -0.109 0.00 0.00 +0.043 C BRANCH 49 50 ATOM 50 C LIG 1 2.371 -3.886 0.439 0.00 0.00 +0.123 C BRANCH 50 52 ATOM 51 O LIG 1 2.737 -6.142 1.267 0.00 0.00 -0.251 OA ATOM 52 C LIG 1 2.513 -5.377 0.344 0.00 0.00 +0.305 C BRANCH 52 53 ATOM 53 O LIG 1 2.399 -5.835 -0.917 0.00 0.00 -0.481 OA ATOM 54 H LIG 1 2.524 -6.803 -0.828 0.00 0.00 +0.295 HD ENDBRANCH 52 53 ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 37 49 ENDBRANCH 33 37 ENDBRANCH 32 35 BRANCH 32 55 ATOM 55 C LIG 1 1.266 1.726 -1.024 0.00 0.00 +0.152 C BRANCH 55 56 ATOM 56 C LIG 1 1.825 2.278 0.254 0.00 0.00 +0.307 C ATOM 57 O LIG 1 2.912 2.004 0.735 0.00 0.00 -0.251 OA BRANCH 56 58 ATOM 58 O LIG 1 0.989 3.129 0.875 0.00 0.00 -0.481 OA ATOM 59 H LIG 1 1.466 3.390 1.691 0.00 0.00 +0.295 HD ENDBRANCH 56 58 ENDBRANCH 55 56 ENDBRANCH 32 55 ENDBRANCH 1 32 TORSDOF 17