REMARK Name = BDB029048 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.340 -4.568 1.314 0.00 0.00 +0.153 C ATOM 2 N LIG 1 -4.355 -3.579 0.936 0.00 0.00 -0.302 N ATOM 3 C LIG 1 -4.818 -2.322 0.527 0.00 0.00 +0.263 A ATOM 4 O LIG 1 -6.007 -2.021 0.478 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 -3.750 -1.412 0.167 0.00 0.00 +0.091 A ATOM 6 C LIG 1 -3.706 -0.064 -0.289 0.00 0.00 +0.014 A ATOM 7 C LIG 1 -2.365 0.252 -0.448 0.00 0.00 +0.097 A ATOM 8 N LIG 1 -1.617 -0.856 -0.122 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -2.452 -1.864 0.273 0.00 0.00 +0.149 A ATOM 10 N LIG 1 -2.028 -3.081 0.683 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.002 -3.883 0.991 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -4.774 0.878 -0.578 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -4.720 2.186 -0.079 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -5.753 3.094 -0.356 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -6.842 2.703 -1.135 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -6.895 1.397 -1.631 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -8.225 0.891 -2.609 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -5.869 0.490 -1.359 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -5.666 4.454 0.216 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -6.540 4.929 0.925 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -4.523 5.147 -0.080 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -4.522 6.122 0.188 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -3.928 4.868 -0.847 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -7.826 3.604 -1.443 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -8.541 3.121 -1.898 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 -0.164 -0.937 -0.141 0.00 0.00 +0.219 C BRANCH 26 27 ATOM 27 C LIG 1 0.366 -1.610 -1.396 0.00 0.00 +0.237 C ATOM 28 N LIG 1 1.673 -2.041 -1.451 0.00 0.00 -0.283 N ATOM 29 H LIG 1 1.969 -2.102 -2.420 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 -0.285 -1.677 -2.443 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 2.671 -1.857 -0.475 0.00 0.00 +0.057 A ATOM 32 C LIG 1 2.676 -2.508 0.757 0.00 0.00 +0.080 A ATOM 33 CL LIG 1 1.530 -3.715 1.200 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 3.739 -2.255 1.605 0.00 0.00 +0.134 A ATOM 35 N LIG 1 4.772 -1.431 1.305 0.00 0.00 -0.239 NA ATOM 36 C LIG 1 4.793 -0.835 0.096 0.00 0.00 +0.124 A ATOM 37 C LIG 1 3.766 -1.059 -0.822 0.00 0.00 +0.068 A BRANCH 36 38 ATOM 38 N LIG 1 5.874 -0.032 -0.262 0.00 0.00 -0.305 N ATOM 39 C LIG 1 5.573 1.377 -0.609 0.00 0.00 +0.101 C ATOM 40 C LIG 1 6.781 1.893 -1.438 0.00 0.00 +0.182 C ATOM 41 O LIG 1 8.009 1.869 -0.680 0.00 0.00 -0.376 OA ATOM 42 C LIG 1 8.215 0.582 -0.056 0.00 0.00 +0.182 C ATOM 43 C LIG 1 5.524 2.074 0.763 0.00 0.00 +0.026 C ATOM 44 C LIG 1 6.466 1.248 1.651 0.00 0.00 +0.026 C ATOM 45 C LIG 1 6.963 0.114 0.736 0.00 0.00 +0.101 C ENDBRANCH 36 38 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 7