REMARK Name = BDB016609 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.026 -0.152 0.908 0.00 0.00 +0.061 A ATOM 2 C LIG 1 5.112 0.742 0.303 0.00 0.00 +0.045 A ATOM 3 C LIG 1 3.916 0.125 -0.091 0.00 0.00 +0.097 A ATOM 4 C LIG 1 3.698 -1.285 0.137 0.00 0.00 +0.063 A ATOM 5 C LIG 1 2.459 -1.585 -0.361 0.00 0.00 +0.221 A ATOM 6 O LIG 1 1.757 -2.717 -0.420 0.00 0.00 -0.474 OA ATOM 7 C LIG 1 0.717 -2.713 -1.403 0.00 0.00 +0.251 C ATOM 8 C LIG 1 -0.192 -1.475 -1.313 0.00 0.00 +0.121 C ATOM 9 N LIG 1 -1.000 -1.348 -0.087 0.00 0.00 -0.276 NA ATOM 10 C LIG 1 -1.447 0.058 -0.035 0.00 0.00 +0.135 C ATOM 11 C LIG 1 -1.976 0.491 1.316 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -3.260 1.020 1.164 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -3.992 1.509 2.224 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -3.397 1.455 3.485 0.00 0.00 +0.043 A ATOM 15 C LIG 1 -2.108 0.920 3.661 0.00 0.00 +0.020 A ATOM 16 CL LIG 1 -4.257 2.050 4.852 0.00 0.00 -0.083 Cl ATOM 17 N LIG 1 -3.654 0.955 -0.163 0.00 0.00 -0.283 N ATOM 18 H LIG 1 -4.549 1.241 -0.530 0.00 0.00 +0.155 HD ATOM 19 C LIG 1 -1.385 0.430 2.569 0.00 0.00 +0.009 A ATOM 20 C LIG 1 -0.167 0.831 -0.451 0.00 0.00 +0.082 C ATOM 21 C LIG 1 -2.676 0.364 -0.960 0.00 0.00 +0.243 C ATOM 22 O LIG 1 -2.793 0.142 -2.155 0.00 0.00 -0.273 OA ATOM 23 C LIG 1 0.630 -0.169 -1.333 0.00 0.00 +0.141 C ATOM 24 N LIG 1 1.973 -0.382 -0.803 0.00 0.00 -0.227 N ATOM 25 C LIG 1 4.569 -2.186 0.738 0.00 0.00 +0.016 A ATOM 26 N LIG 1 2.839 0.650 -0.699 0.00 0.00 -0.168 NA ATOM 27 C LIG 1 5.764 -1.549 1.129 0.00 0.00 +0.016 A ENDROOT BRANCH 20 28 ATOM 28 C LIG 1 -0.370 2.239 -0.992 0.00 0.00 -0.003 A ATOM 29 C LIG 1 -0.592 2.525 -2.347 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -0.633 1.524 -3.239 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -0.788 3.836 -2.789 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -1.063 4.166 -4.457 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -0.769 4.891 -1.880 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -0.554 4.631 -0.529 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -0.358 3.319 -0.090 0.00 0.00 +0.007 A ENDBRANCH 20 28 BRANCH 1 37 ATOM 36 O LIG 1 7.405 1.457 1.983 0.00 0.00 -0.245 OA ATOM 37 C LIG 1 7.316 0.418 1.357 0.00 0.00 +0.337 C BRANCH 37 38 ATOM 38 O LIG 1 8.374 -0.321 0.962 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 8.158 -1.035 0.332 0.00 0.00 +0.295 HD ENDBRANCH 37 38 ENDBRANCH 1 37 BRANCH 9 40 ATOM 40 C LIG 1 -1.935 -2.416 0.232 0.00 0.00 +0.089 C BRANCH 40 41 ATOM 41 C LIG 1 -3.013 -2.700 -0.766 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -4.026 -3.778 -0.459 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -4.453 -2.341 -0.487 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 9 40 TORSDOF 5