REMARK Name = BDB019281 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.994 1.204 1.548 0.00 0.00 +0.061 A ATOM 2 C LIG 1 5.176 0.103 1.845 0.00 0.00 +0.044 A ATOM 3 C LIG 1 3.992 -0.071 1.115 0.00 0.00 +0.090 A ATOM 4 N LIG 1 3.033 -1.065 1.225 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 2.147 -0.752 0.318 0.00 0.00 +0.116 A ATOM 6 C LIG 1 0.864 -1.305 -0.166 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -0.345 -0.879 0.670 0.00 0.00 +0.072 C ATOM 8 C LIG 1 -1.465 -0.682 -0.384 0.00 0.00 +0.134 C ATOM 9 C LIG 1 -2.546 0.261 0.097 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -3.766 -0.420 0.149 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -4.936 0.174 0.576 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -4.860 1.509 0.970 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -3.643 2.212 0.936 0.00 0.00 +0.020 A ATOM 14 CL LIG 1 -6.283 2.314 1.510 0.00 0.00 -0.083 Cl ATOM 15 N LIG 1 -3.610 -1.729 -0.279 0.00 0.00 -0.283 N ATOM 16 H LIG 1 -4.339 -2.423 -0.347 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -2.470 1.587 0.500 0.00 0.00 +0.009 A ATOM 18 N LIG 1 -0.772 -0.344 -1.643 0.00 0.00 -0.279 NA ATOM 19 C LIG 1 -2.291 -1.996 -0.632 0.00 0.00 +0.243 C ATOM 20 O LIG 1 -1.881 -3.065 -1.061 0.00 0.00 -0.273 OA ATOM 21 C LIG 1 0.665 -0.514 -1.494 0.00 0.00 +0.089 C ATOM 22 C LIG 1 1.527 0.772 -1.357 0.00 0.00 +0.143 C ATOM 23 N LIG 1 2.494 0.378 -0.357 0.00 0.00 -0.326 N ATOM 24 C LIG 1 3.664 0.855 0.115 0.00 0.00 +0.069 A ATOM 25 C LIG 1 4.457 1.958 -0.202 0.00 0.00 +0.029 A ATOM 26 C LIG 1 5.635 2.114 0.539 0.00 0.00 +0.017 A ENDROOT BRANCH 7 27 ATOM 27 C LIG 1 -0.672 -1.802 1.824 0.00 0.00 -0.002 A ATOM 28 S LIG 1 -1.264 -1.128 3.293 0.00 0.00 -0.100 S ATOM 29 C LIG 1 -1.385 -2.663 4.032 0.00 0.00 +0.065 A ATOM 30 C LIG 1 -0.989 -3.671 3.187 0.00 0.00 +0.048 A ATOM 31 CL LIG 1 -0.984 -5.333 3.584 0.00 0.00 -0.083 Cl ATOM 32 C LIG 1 -0.576 -3.179 1.918 0.00 0.00 +0.031 A ENDBRANCH 7 27 BRANCH 1 34 ATOM 33 O LIG 1 7.628 0.631 3.224 0.00 0.00 -0.245 OA ATOM 34 C LIG 1 7.241 1.366 2.335 0.00 0.00 +0.337 C BRANCH 34 35 ATOM 35 O LIG 1 7.952 2.449 1.972 0.00 0.00 -0.477 OA ATOM 36 H LIG 1 8.731 2.421 2.567 0.00 0.00 +0.295 HD ENDBRANCH 34 35 ENDBRANCH 1 34 BRANCH 18 37 ATOM 37 C LIG 1 -1.263 0.617 -2.601 0.00 0.00 +0.089 C BRANCH 37 38 ATOM 38 C LIG 1 -2.494 0.115 -3.292 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -3.114 0.952 -4.386 0.00 0.00 +0.005 C ATOM 40 C LIG 1 -3.840 0.767 -3.088 0.00 0.00 +0.005 C ENDBRANCH 37 38 ENDBRANCH 18 37 TORSDOF 5