REMARK Name = BDB017966 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.174 0.575 -0.783 0.00 0.00 -0.012 A ATOM 2 C LIG 1 1.427 1.396 0.082 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.154 0.989 0.457 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.807 1.693 1.298 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.950 0.921 1.339 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -1.807 -0.371 0.636 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.602 2.767 1.831 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.435 -0.192 0.021 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.267 -0.976 -0.866 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.265 -2.098 -1.366 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.558 -0.607 -1.261 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.808 -1.582 1.614 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.724 -2.911 1.145 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -1.689 -4.007 2.018 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.714 -3.798 3.391 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -1.669 -5.138 4.464 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -1.759 -2.504 3.895 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.795 -1.411 3.016 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 3.599 0.975 -1.216 0.00 0.00 +0.094 C BRANCH 19 20 ATOM 20 C LIG 1 4.624 -0.222 -1.196 0.00 0.00 +0.028 C ATOM 21 C LIG 1 4.591 -1.026 0.131 0.00 0.00 +0.022 C ATOM 22 C LIG 1 5.975 -1.454 0.614 0.00 0.00 +0.084 C ATOM 23 N LIG 1 6.814 -0.277 0.840 0.00 0.00 -0.305 NA ATOM 24 C LIG 1 8.140 -0.668 1.323 0.00 0.00 +0.104 C ATOM 25 C LIG 1 6.907 0.620 -0.322 0.00 0.00 +0.084 C ATOM 26 C LIG 1 6.079 0.181 -1.532 0.00 0.00 +0.022 C ENDBRANCH 19 20 BRANCH 19 28 ATOM 27 C LIG 1 3.231 0.867 -3.815 0.00 0.00 +0.007 C ATOM 28 C LIG 1 3.525 1.716 -2.586 0.00 0.00 +0.036 C ENDBRANCH 19 28 BRANCH 19 29 ATOM 29 O LIG 1 4.075 1.982 -0.304 0.00 0.00 -0.384 OA ATOM 30 H LIG 1 4.320 1.555 0.535 0.00 0.00 +0.211 HD ENDBRANCH 19 29 ENDBRANCH 1 19 BRANCH 6 31 ATOM 31 O LIG 1 -2.745 -0.330 -0.438 0.00 0.00 -0.344 OA BRANCH 31 32 ATOM 32 C LIG 1 -3.731 -1.347 -0.680 0.00 0.00 +0.126 C ATOM 33 C LIG 1 -4.847 -0.911 -1.668 0.00 0.00 +0.063 C ATOM 34 C LIG 1 -5.862 -1.683 -0.800 0.00 0.00 +0.119 C ATOM 35 C LIG 1 -4.849 -1.584 0.362 0.00 0.00 +0.063 C BRANCH 34 36 ATOM 36 O LIG 1 -7.145 -1.061 -0.596 0.00 0.00 -0.392 OA ATOM 37 H LIG 1 -6.955 -0.163 -0.269 0.00 0.00 +0.210 HD ENDBRANCH 34 36 ENDBRANCH 31 32 ENDBRANCH 6 31 BRANCH 5 38 ATOM 38 C LIG 1 -3.191 1.417 1.912 0.00 0.00 +0.146 C BRANCH 38 39 ATOM 39 C LIG 1 -4.158 2.086 0.955 0.00 0.00 -0.030 A ATOM 40 C LIG 1 -3.753 2.692 -0.245 0.00 0.00 +0.006 A ATOM 41 C LIG 1 -4.685 3.303 -1.092 0.00 0.00 +0.019 A ATOM 42 C LIG 1 -6.037 3.332 -0.742 0.00 0.00 +0.052 A ATOM 43 C LIG 1 -6.448 2.771 0.470 0.00 0.00 +0.019 A ATOM 44 C LIG 1 -5.516 2.159 1.314 0.00 0.00 +0.006 A BRANCH 42 45 ATOM 45 C LIG 1 -7.006 3.899 -1.634 0.00 0.00 +0.099 C ATOM 46 N LIG 1 -7.827 4.279 -2.358 0.00 0.00 -0.191 NA ENDBRANCH 42 45 ENDBRANCH 38 39 ENDBRANCH 5 38 TORSDOF 11