REMARK Name = BDB005190 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.033 -0.505 0.218 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.517 0.957 0.305 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.724 1.278 -0.548 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -2.919 1.163 -1.916 0.00 0.00 +0.008 A ATOM 5 C LIG 1 -4.157 1.554 -2.446 0.00 0.00 +0.023 A ATOM 6 C LIG 1 -5.176 2.047 -1.610 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -4.969 2.155 -0.237 0.00 0.00 +0.163 A ATOM 8 F LIG 1 -5.923 2.614 0.586 0.00 0.00 -0.202 F ATOM 9 CL LIG 1 -6.682 2.509 -2.305 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 -3.744 1.768 0.267 0.00 0.00 +0.075 A ATOM 11 N LIG 1 -3.330 1.782 1.593 0.00 0.00 -0.282 N ATOM 12 H LIG 1 -3.900 2.085 2.372 0.00 0.00 +0.155 HD ATOM 13 C LIG 1 -2.035 1.304 1.727 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -1.431 1.174 2.780 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -0.238 1.732 -0.075 0.00 0.00 +0.069 C ATOM 16 C LIG 1 0.899 0.857 0.499 0.00 0.00 +0.150 C ATOM 17 N LIG 1 0.305 -0.479 0.853 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 0.164 -0.471 1.872 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 -0.220 3.211 0.273 0.00 0.00 -0.004 A ATOM 20 C LIG 1 -0.616 4.146 -0.698 0.00 0.00 +0.145 A ATOM 21 F LIG 1 -0.998 3.708 -1.909 0.00 0.00 -0.204 F ATOM 22 C LIG 1 -0.632 5.515 -0.427 0.00 0.00 +0.076 A ATOM 23 CL LIG 1 -1.133 6.641 -1.630 0.00 0.00 -0.081 Cl ATOM 24 C LIG 1 -0.252 5.980 0.828 0.00 0.00 +0.023 A ATOM 25 C LIG 1 0.138 5.070 1.809 0.00 0.00 +0.002 A ATOM 26 C LIG 1 0.152 3.698 1.536 0.00 0.00 +0.007 A ENDBRANCH 15 19 BRANCH 16 27 ATOM 27 C LIG 1 2.032 0.669 -0.531 0.00 0.00 +0.231 C ATOM 28 N LIG 1 2.549 -0.609 -0.544 0.00 0.00 -0.311 N ATOM 29 H LIG 1 2.024 -1.265 0.035 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 2.458 1.580 -1.234 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 3.635 -1.033 -1.428 0.00 0.00 +0.078 C ATOM 32 C LIG 1 3.892 -2.554 -1.440 0.00 0.00 +0.057 C ATOM 33 C LIG 1 5.416 -2.254 -1.403 0.00 0.00 +0.067 C ATOM 34 C LIG 1 6.105 -2.225 -2.762 0.00 0.00 +0.041 C ATOM 35 C LIG 1 5.048 -0.856 -0.834 0.00 0.00 +0.057 C BRANCH 33 36 ATOM 36 O LIG 1 6.174 -3.087 -0.498 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 6.146 -3.979 -0.884 0.00 0.00 +0.210 HD ENDBRANCH 33 36 ENDBRANCH 28 31 ENDBRANCH 16 27 BRANCH 1 38 ATOM 38 C LIG 1 -1.975 -1.552 0.851 0.00 0.00 +0.026 C BRANCH 38 40 ATOM 39 C LIG 1 -0.327 -3.518 1.052 0.00 0.00 +0.010 C ATOM 40 C LIG 1 -1.699 -3.053 0.541 0.00 0.00 -0.036 C ATOM 41 C LIG 1 -2.784 -3.886 1.257 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -1.797 -3.334 -0.969 0.00 0.00 +0.010 C ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 6