REMARK Name = BDB010561 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.606 0.518 -0.621 0.00 0.00 -0.308 N ATOM 2 C LIG 1 -1.476 -0.543 -0.475 0.00 0.00 +0.115 A ATOM 3 C LIG 1 -2.642 0.049 -0.004 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -3.760 -0.622 0.314 0.00 0.00 -0.203 NA ATOM 5 C LIG 1 -3.644 -1.937 0.133 0.00 0.00 +0.202 A ATOM 6 N LIG 1 -2.571 -2.617 -0.333 0.00 0.00 -0.222 NA ATOM 7 N LIG 1 -2.524 1.402 0.079 0.00 0.00 -0.194 NA ATOM 8 C LIG 1 -1.458 -1.921 -0.663 0.00 0.00 +0.101 A ATOM 9 C LIG 1 -1.297 1.669 -0.290 0.00 0.00 +0.201 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.818 -2.774 0.466 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -4.749 -4.102 0.274 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -3.969 -4.625 -0.087 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -5.928 -4.612 0.651 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -6.240 -5.792 0.620 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -6.729 -3.583 1.080 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -5.956 -2.384 0.942 0.00 0.00 -0.051 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 -0.359 -2.704 -1.209 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -0.073 -2.683 -2.584 0.00 0.00 +0.030 A ATOM 19 C LIG 1 0.978 -3.443 -3.098 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 1.329 -3.381 -4.780 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 1.747 -4.247 -2.260 0.00 0.00 +0.020 A ATOM 22 C LIG 1 1.459 -4.297 -0.897 0.00 0.00 +0.002 A ATOM 23 C LIG 1 0.409 -3.536 -0.379 0.00 0.00 +0.010 A ENDBRANCH 8 17 BRANCH 9 24 ATOM 24 N LIG 1 -0.730 2.897 -0.417 0.00 0.00 -0.291 N ATOM 25 C LIG 1 -0.548 3.713 0.837 0.00 0.00 +0.127 C ATOM 26 C LIG 1 -0.419 5.213 0.473 0.00 0.00 +0.184 C ATOM 27 O LIG 1 -1.560 5.750 -0.213 0.00 0.00 -0.376 OA ATOM 28 C LIG 1 -2.192 4.809 -1.091 0.00 0.00 +0.179 C ATOM 29 C LIG 1 -1.258 3.689 -1.558 0.00 0.00 +0.136 C BRANCH 25 30 ATOM 30 C LIG 1 -1.619 3.512 1.933 0.00 0.00 +0.180 C BRANCH 30 31 ATOM 31 O LIG 1 -1.275 4.247 3.111 0.00 0.00 -0.393 OA ATOM 32 H LIG 1 -2.025 4.146 3.724 0.00 0.00 +0.209 HD ENDBRANCH 30 31 ENDBRANCH 25 30 ENDBRANCH 9 24 BRANCH 1 33 ATOM 33 C LIG 1 0.774 0.490 -1.067 0.00 0.00 +0.128 C BRANCH 33 38 ATOM 34 C LIG 1 5.400 -0.821 1.662 0.00 0.00 +0.007 C ATOM 35 C LIG 1 3.989 -1.088 1.137 0.00 0.00 -0.014 C ATOM 36 C LIG 1 3.867 -0.727 -0.355 0.00 0.00 +0.003 C ATOM 37 C LIG 1 3.253 0.654 -0.566 0.00 0.00 +0.005 C ATOM 38 C LIG 1 1.831 0.757 0.025 0.00 0.00 +0.009 C ATOM 39 C LIG 1 1.645 -0.153 1.254 0.00 0.00 +0.005 C ATOM 40 C LIG 1 2.954 -0.355 2.008 0.00 0.00 +0.003 C ENDBRANCH 33 38 ENDBRANCH 1 33 TORSDOF 7