REMARK Name = BDB023454 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.698 0.537 -0.719 0.00 0.00 -0.007 A ATOM 2 C LIG 1 1.617 1.353 -0.303 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.361 0.790 -0.172 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.896 1.415 0.256 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.869 0.435 0.220 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -1.342 -0.860 -0.207 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -1.008 2.576 0.598 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.109 -0.549 -0.440 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.136 -1.351 -0.879 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.925 -2.644 -1.150 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.420 -0.817 -1.025 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.014 -1.359 -1.498 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.567 -2.651 -1.584 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.178 -3.097 -2.760 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.242 -2.261 -3.870 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.008 -2.808 -5.310 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.691 -0.986 -3.820 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.077 -0.540 -2.646 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.092 1.153 -0.868 0.00 0.00 +0.134 C BRANCH 19 20 ATOM 20 C LIG 1 4.468 1.696 0.498 0.00 0.00 +0.095 A ATOM 21 N LIG 1 4.977 2.984 0.588 0.00 0.00 -0.237 NA ATOM 22 C LIG 1 5.200 3.187 1.867 0.00 0.00 +0.199 A ATOM 23 N LIG 1 4.865 2.094 2.610 0.00 0.00 -0.339 N ATOM 24 C LIG 1 4.977 1.983 4.042 0.00 0.00 +0.150 C ATOM 25 C LIG 1 4.403 1.131 1.760 0.00 0.00 +0.113 A ENDBRANCH 19 20 BRANCH 19 27 ATOM 26 C LIG 1 5.821 -0.796 -0.597 0.00 0.00 +0.007 C ATOM 27 C LIG 1 5.218 0.290 -1.483 0.00 0.00 +0.043 C ENDBRANCH 19 27 BRANCH 19 28 ATOM 28 O LIG 1 3.913 2.247 -1.791 0.00 0.00 -0.378 OA ATOM 29 H LIG 1 4.406 2.984 -1.375 0.00 0.00 +0.211 HD ENDBRANCH 19 28 ENDBRANCH 1 19 BRANCH 6 30 ATOM 30 O LIG 1 -1.548 -1.816 0.842 0.00 0.00 -0.342 OA BRANCH 30 31 ATOM 31 C LIG 1 -1.006 -1.556 2.129 0.00 0.00 +0.149 C ATOM 32 C LIG 1 0.388 -2.127 2.360 0.00 0.00 +0.191 C ATOM 33 O LIG 1 0.491 -2.434 3.760 0.00 0.00 -0.377 OA ATOM 34 C LIG 1 -0.826 -2.380 4.325 0.00 0.00 +0.162 C ATOM 35 C LIG 1 -1.793 -2.329 3.166 0.00 0.00 +0.062 C ENDBRANCH 30 31 ENDBRANCH 6 30 BRANCH 5 36 ATOM 36 C LIG 1 -3.241 0.645 0.647 0.00 0.00 +0.146 C BRANCH 36 37 ATOM 37 C LIG 1 -4.169 1.028 -0.479 0.00 0.00 -0.030 A ATOM 38 C LIG 1 -4.061 2.284 -1.095 0.00 0.00 +0.006 A ATOM 39 C LIG 1 -4.904 2.631 -2.154 0.00 0.00 +0.019 A ATOM 40 C LIG 1 -5.867 1.726 -2.609 0.00 0.00 +0.052 A ATOM 41 C LIG 1 -5.987 0.475 -1.997 0.00 0.00 +0.019 A ATOM 42 C LIG 1 -5.145 0.130 -0.936 0.00 0.00 +0.006 A BRANCH 40 43 ATOM 43 C LIG 1 -6.729 2.079 -3.699 0.00 0.00 +0.099 C ATOM 44 N LIG 1 -7.428 2.363 -4.580 0.00 0.00 -0.191 NA ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 10