REMARK Name = BDB016660 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.638 -2.465 1.666 0.00 0.00 +0.045 C ATOM 2 C LIG 1 4.703 -1.231 0.821 0.00 0.00 -0.022 A ATOM 3 C LIG 1 3.630 -0.607 0.154 0.00 0.00 +0.067 A ATOM 4 C LIG 1 3.690 0.593 -0.658 0.00 0.00 +0.097 A ATOM 5 N LIG 1 2.470 0.885 -1.135 0.00 0.00 -0.168 NA ATOM 6 N LIG 1 1.678 -0.086 -0.650 0.00 0.00 -0.227 N ATOM 7 C LIG 1 0.277 -0.130 -1.004 0.00 0.00 +0.141 C ATOM 8 C LIG 1 -0.592 0.898 -0.256 0.00 0.00 +0.082 C ATOM 9 C LIG 1 -2.005 0.256 -0.324 0.00 0.00 +0.135 C ATOM 10 C LIG 1 -2.891 0.619 0.850 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -4.040 1.265 0.383 0.00 0.00 +0.040 A ATOM 12 C LIG 1 -5.033 1.723 1.223 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -4.851 1.521 2.590 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -3.703 0.877 3.084 0.00 0.00 +0.020 A ATOM 15 CL LIG 1 -6.054 2.067 3.694 0.00 0.00 -0.083 Cl ATOM 16 N LIG 1 -4.014 1.362 -0.999 0.00 0.00 -0.283 N ATOM 17 H LIG 1 -4.729 1.778 -1.577 0.00 0.00 +0.155 HD ATOM 18 C LIG 1 -2.710 0.420 2.211 0.00 0.00 +0.009 A ATOM 19 N LIG 1 -1.782 -1.186 -0.571 0.00 0.00 -0.276 NA ATOM 20 C LIG 1 -2.860 0.797 -1.531 0.00 0.00 +0.243 C ATOM 21 O LIG 1 -2.594 0.735 -2.722 0.00 0.00 -0.273 OA ATOM 22 C LIG 1 -0.349 -1.472 -0.597 0.00 0.00 +0.121 C ATOM 23 C LIG 1 0.261 -1.972 0.727 0.00 0.00 +0.251 C ATOM 24 O LIG 1 1.687 -2.069 0.658 0.00 0.00 -0.474 OA ATOM 25 C LIG 1 4.896 1.276 -0.865 0.00 0.00 +0.031 A ATOM 26 C LIG 1 6.001 0.675 -0.231 0.00 0.00 +0.017 A ATOM 27 C LIG 1 2.316 -1.014 0.133 0.00 0.00 +0.222 A ATOM 28 C LIG 1 5.921 -0.521 0.570 0.00 0.00 +0.063 A ENDROOT BRANCH 8 29 ATOM 29 C LIG 1 -0.498 2.357 -0.669 0.00 0.00 -0.003 A ATOM 30 C LIG 1 -0.673 3.354 0.305 0.00 0.00 +0.145 A ATOM 31 F LIG 1 -0.904 2.988 1.576 0.00 0.00 -0.204 F ATOM 32 C LIG 1 -0.612 4.710 -0.020 0.00 0.00 +0.076 A ATOM 33 CL LIG 1 -0.839 5.912 1.192 0.00 0.00 -0.081 Cl ATOM 34 C LIG 1 -0.373 5.100 -1.334 0.00 0.00 +0.023 A ATOM 35 C LIG 1 -0.196 4.127 -2.317 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -0.259 2.769 -1.988 0.00 0.00 +0.007 A ENDBRANCH 8 29 BRANCH 28 37 ATOM 37 C LIG 1 7.201 -1.044 1.135 0.00 0.00 +0.337 C ATOM 38 O LIG 1 7.472 -2.200 1.399 0.00 0.00 -0.245 OA BRANCH 37 39 ATOM 39 O LIG 1 8.090 -0.060 1.370 0.00 0.00 -0.477 OA ATOM 40 H LIG 1 8.861 -0.529 1.753 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 28 37 BRANCH 19 41 ATOM 41 C LIG 1 -2.711 -2.161 -0.038 0.00 0.00 +0.089 C BRANCH 41 42 ATOM 42 C LIG 1 -2.618 -3.442 -0.818 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -3.866 -4.212 -1.174 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -3.093 -3.502 -2.249 0.00 0.00 +0.005 C ENDBRANCH 41 42 ENDBRANCH 19 41 TORSDOF 5