REMARK Name = BDB011181 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.859 -0.205 0.438 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.873 0.588 -0.203 0.00 0.00 +0.070 A ATOM 3 C LIG 1 -2.925 -0.117 -0.761 0.00 0.00 +0.082 A ATOM 4 C LIG 1 -3.801 0.528 -1.604 0.00 0.00 +0.127 A ATOM 5 N LIG 1 -3.714 1.843 -1.879 0.00 0.00 -0.250 NA ATOM 6 C LIG 1 -2.787 2.594 -1.246 0.00 0.00 +0.114 A ATOM 7 C LIG 1 -2.764 3.988 -1.457 0.00 0.00 +0.146 A ATOM 8 C LIG 1 -1.876 4.811 -0.757 0.00 0.00 +0.048 A ATOM 9 C LIG 1 -1.018 4.260 0.182 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -1.019 2.884 0.390 0.00 0.00 +0.012 A ATOM 11 C LIG 1 -3.116 -1.526 -0.426 0.00 0.00 +0.270 A ATOM 12 O LIG 1 -3.797 -2.204 -1.188 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -2.481 -1.932 0.739 0.00 0.00 -0.228 N ATOM 14 C LIG 1 -1.853 2.009 -0.352 0.00 0.00 +0.028 A ATOM 15 C LIG 1 -1.156 -1.510 0.895 0.00 0.00 +0.337 A ATOM 16 O LIG 1 -0.263 -2.234 1.340 0.00 0.00 -0.246 OA ENDROOT BRANCH 1 23 ATOM 17 N LIG 1 5.474 -0.743 -0.646 0.00 0.00 -0.300 N ATOM 18 H LIG 1 5.005 -1.628 -0.777 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 4.858 0.028 0.310 0.00 0.00 +0.302 C ATOM 20 N LIG 1 3.464 -0.044 0.288 0.00 0.00 -0.286 N ATOM 21 C LIG 1 2.775 0.751 1.303 0.00 0.00 +0.111 C ATOM 22 C LIG 1 1.360 0.252 1.569 0.00 0.00 +0.044 C ATOM 23 C LIG 1 0.572 0.167 0.255 0.00 0.00 +0.095 C ATOM 24 C LIG 1 1.311 -0.753 -0.735 0.00 0.00 +0.044 C ATOM 25 C LIG 1 2.734 -0.252 -0.967 0.00 0.00 +0.111 C ATOM 26 O LIG 1 5.485 0.708 1.116 0.00 0.00 -0.253 OA BRANCH 17 28 ATOM 27 C LIG 1 7.407 -1.499 -1.943 0.00 0.00 +0.024 C ATOM 28 C LIG 1 6.921 -0.801 -0.687 0.00 0.00 +0.102 C ENDBRANCH 17 28 ENDBRANCH 1 23 BRANCH 13 29 ATOM 29 C LIG 1 -3.003 -3.043 1.522 0.00 0.00 +0.056 A ATOM 30 C LIG 1 -4.230 -3.663 1.220 0.00 0.00 +0.046 A ATOM 31 C LIG 1 -4.741 -4.702 2.008 0.00 0.00 +0.043 A ATOM 32 CL LIG 1 -6.240 -5.438 1.586 0.00 0.00 -0.083 Cl ATOM 33 C LIG 1 -4.060 -5.141 3.136 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -2.868 -4.524 3.485 0.00 0.00 +0.003 A ATOM 35 C LIG 1 -2.358 -3.483 2.696 0.00 0.00 +0.026 A ENDBRANCH 13 29 BRANCH 7 36 ATOM 36 O LIG 1 -3.676 4.466 -2.374 0.00 0.00 -0.493 OA ATOM 37 C LIG 1 -3.705 5.863 -2.626 0.00 0.00 +0.277 C ENDBRANCH 7 36 TORSDOF 4