REMARK Name = BDB016629 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.966 1.857 -5.859 0.00 0.00 +0.061 A ATOM 2 C LIG 1 1.327 0.772 -5.211 0.00 0.00 +0.045 A ATOM 3 C LIG 1 1.030 1.015 -3.861 0.00 0.00 +0.097 A ATOM 4 C LIG 1 1.370 2.273 -3.244 0.00 0.00 +0.063 A ATOM 5 C LIG 1 0.968 2.201 -1.938 0.00 0.00 +0.221 A ATOM 6 O LIG 1 1.005 3.071 -0.928 0.00 0.00 -0.474 OA ATOM 7 C LIG 1 0.973 2.460 0.366 0.00 0.00 +0.251 C ATOM 8 C LIG 1 -0.208 1.485 0.527 0.00 0.00 +0.121 C ATOM 9 N LIG 1 -0.036 0.666 1.732 0.00 0.00 -0.276 NA ATOM 10 C LIG 1 -0.281 -0.750 1.404 0.00 0.00 +0.135 C ATOM 11 C LIG 1 0.366 -1.722 2.360 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -0.618 -2.540 2.922 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -0.328 -3.534 3.833 0.00 0.00 +0.043 A ATOM 14 C LIG 1 1.012 -3.699 4.184 0.00 0.00 +0.043 A ATOM 15 C LIG 1 2.018 -2.884 3.633 0.00 0.00 +0.020 A ATOM 16 CL LIG 1 1.444 -4.921 5.318 0.00 0.00 -0.083 Cl ATOM 17 N LIG 1 -1.869 -2.196 2.434 0.00 0.00 -0.283 N ATOM 18 H LIG 1 -2.743 -2.634 2.688 0.00 0.00 +0.155 HD ATOM 19 C LIG 1 1.696 -1.882 2.713 0.00 0.00 +0.009 A ATOM 20 C LIG 1 0.229 -0.837 -0.057 0.00 0.00 +0.082 C ATOM 21 C LIG 1 -1.791 -1.143 1.528 0.00 0.00 +0.243 C ATOM 22 O LIG 1 -2.743 -0.633 0.956 0.00 0.00 -0.273 OA ATOM 23 C LIG 1 -0.296 0.485 -0.652 0.00 0.00 +0.141 C ATOM 24 N LIG 1 0.405 0.957 -1.825 0.00 0.00 -0.227 N ATOM 25 C LIG 1 1.994 3.361 -3.841 0.00 0.00 +0.016 A ATOM 26 N LIG 1 0.426 0.224 -2.957 0.00 0.00 -0.168 NA ATOM 27 C LIG 1 2.282 3.095 -5.196 0.00 0.00 +0.016 A ENDROOT BRANCH 20 28 ATOM 28 C LIG 1 -0.098 -2.129 -0.790 0.00 0.00 -0.003 A ATOM 29 C LIG 1 0.854 -3.162 -0.807 0.00 0.00 +0.145 A ATOM 30 F LIG 1 2.031 -2.973 -0.187 0.00 0.00 -0.204 F ATOM 31 C LIG 1 0.604 -4.375 -1.449 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 1.783 -5.630 -1.443 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -0.612 -4.582 -2.095 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -1.570 -3.570 -2.094 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -1.317 -2.355 -1.448 0.00 0.00 +0.007 A ENDBRANCH 20 28 BRANCH 1 37 ATOM 36 O LIG 1 2.073 0.662 -7.950 0.00 0.00 -0.245 OA ATOM 37 C LIG 1 2.304 1.660 -7.293 0.00 0.00 +0.337 C BRANCH 37 38 ATOM 38 O LIG 1 2.918 2.723 -7.840 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 3.076 2.448 -8.768 0.00 0.00 +0.295 HD ENDBRANCH 37 38 ENDBRANCH 1 37 BRANCH 9 40 ATOM 40 C LIG 1 -0.356 1.232 3.035 0.00 0.00 +0.089 C BRANCH 40 41 ATOM 41 C LIG 1 -1.826 1.517 3.318 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -2.510 2.750 2.661 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -3.248 2.966 3.996 0.00 0.00 +0.001 C ATOM 44 C LIG 1 -2.075 2.236 4.677 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 9 40 TORSDOF 5