REMARK Name = BDB013298 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.165 -1.132 -0.071 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.790 0.214 0.072 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.495 0.744 -1.208 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -0.598 0.496 -2.416 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -0.312 -0.987 -2.579 0.00 0.00 +0.086 C ATOM 6 C LIG 1 0.215 -1.630 -1.311 0.00 0.00 +0.220 C ATOM 7 O LIG 1 0.822 -2.696 -1.466 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -1.787 0.248 1.235 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -1.696 1.255 2.211 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -2.611 1.306 3.264 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -3.623 0.352 3.351 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -4.748 0.415 4.650 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -3.730 -0.652 2.391 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.818 -0.703 1.335 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -1.880 2.218 -1.111 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -0.914 3.235 -1.030 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -1.303 4.571 -0.913 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -0.105 5.801 -0.796 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -2.651 4.916 -0.878 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -3.619 3.917 -0.960 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -3.237 2.579 -1.075 0.00 0.00 +0.004 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 0.507 -1.695 1.151 0.00 0.00 +0.102 C BRANCH 22 24 ATOM 23 C LIG 1 1.687 -4.044 1.122 0.00 0.00 +0.006 C ATOM 24 C LIG 1 0.403 -3.239 1.280 0.00 0.00 +0.021 C ENDBRANCH 22 24 BRANCH 22 25 ATOM 25 C LIG 1 1.911 -1.087 1.396 0.00 0.00 +0.182 C BRANCH 25 26 ATOM 26 O LIG 1 2.752 -1.237 0.257 0.00 0.00 -0.376 OA BRANCH 26 27 ATOM 27 C LIG 1 4.088 -0.772 0.447 0.00 0.00 +0.181 C BRANCH 27 28 ATOM 28 C LIG 1 4.171 0.736 0.476 0.00 0.00 +0.081 C ATOM 29 C LIG 1 4.286 1.435 1.821 0.00 0.00 +0.025 C ATOM 30 C LIG 1 5.483 1.361 0.920 0.00 0.00 +0.025 C BRANCH 28 31 ATOM 31 C LIG 1 3.438 1.413 -0.568 0.00 0.00 +0.072 C ATOM 32 N LIG 1 2.826 1.980 -1.374 0.00 0.00 -0.196 NA ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 5 33 ATOM 33 C LIG 1 -1.529 -1.810 -3.019 0.00 0.00 +0.133 C BRANCH 33 34 ATOM 34 C LIG 1 -1.170 -2.883 -4.022 0.00 0.00 +0.305 C ATOM 35 O LIG 1 -1.750 -3.003 -5.093 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 -0.205 -3.741 -3.635 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 0.227 -3.554 -2.765 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 12