REMARK Name = BDB006288 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.302 0.752 0.111 0.00 0.00 -0.229 N ATOM 2 C LIG 1 0.331 0.097 -0.678 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.862 0.693 -0.320 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -2.327 0.707 -0.587 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -2.751 1.968 0.102 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.668 2.606 0.762 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.663 3.634 1.420 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.517 1.786 0.457 0.00 0.00 +0.154 A ATOM 9 N LIG 1 0.785 1.895 0.673 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.070 2.433 0.093 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -5.067 1.908 -0.935 0.00 0.00 +0.270 A ATOM 12 O LIG 1 -4.758 1.151 -1.851 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -6.365 2.353 -0.829 0.00 0.00 -0.326 N ATOM 14 H LIG 1 -7.013 1.990 -1.519 0.00 0.00 +0.168 HD ATOM 15 C LIG 1 -6.786 3.279 0.088 0.00 0.00 +0.106 A ATOM 16 C LIG 1 -5.919 3.795 0.965 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -6.417 4.965 2.123 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -4.542 3.354 0.960 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.890 -0.546 0.069 0.00 0.00 -0.022 A ATOM 20 C LIG 1 -3.583 -1.482 -0.720 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -4.130 -2.638 -0.156 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.996 -2.872 1.209 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -4.668 -4.295 1.903 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -3.326 -1.957 2.015 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.780 -0.800 1.451 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 27 ATOM 26 C LIG 1 3.226 -0.782 0.391 0.00 0.00 +0.245 A ATOM 27 C LIG 1 2.665 0.470 0.336 0.00 0.00 +0.145 A ATOM 28 C LIG 1 3.542 1.498 0.591 0.00 0.00 +0.147 A ATOM 29 N LIG 1 4.866 1.323 0.792 0.00 0.00 -0.220 NA ATOM 30 C LIG 1 5.346 0.071 0.768 0.00 0.00 +0.220 A ATOM 31 N LIG 1 4.547 -0.992 0.579 0.00 0.00 -0.178 NA BRANCH 30 32 ATOM 32 N LIG 1 6.708 -0.138 0.983 0.00 0.00 -0.306 N ATOM 33 C LIG 1 7.215 -1.402 0.477 0.00 0.00 +0.132 C ATOM 34 C LIG 1 7.540 1.037 0.776 0.00 0.00 +0.132 C ENDBRANCH 30 32 BRANCH 26 36 ATOM 35 C LIG 1 3.087 -3.126 0.537 0.00 0.00 +0.279 C ATOM 36 O LIG 1 2.403 -1.887 0.372 0.00 0.00 -0.478 OA ENDBRANCH 26 36 ENDBRANCH 1 27 BRANCH 2 37 ATOM 37 C LIG 1 0.634 -0.907 -1.761 0.00 0.00 +0.032 C ATOM 38 C LIG 1 -0.054 -2.250 -1.521 0.00 0.00 +0.014 C ATOM 39 C LIG 1 0.241 -0.353 -3.135 0.00 0.00 +0.014 C ENDBRANCH 2 37 TORSDOF 6