REMARK Name = BDB060942 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.686 -0.838 -0.169 0.00 0.00 +0.060 A ATOM 2 C LIG 1 -0.162 -0.415 0.888 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -1.455 -0.986 1.003 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -2.287 -0.560 2.065 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -1.875 0.407 2.982 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -0.615 0.969 2.865 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -1.870 -1.952 0.049 0.00 0.00 +0.060 A ATOM 8 C LIG 1 -1.004 -2.376 -0.961 0.00 0.00 +0.027 A ATOM 9 C LIG 1 0.231 0.561 1.834 0.00 0.00 +0.010 A ATOM 10 C LIG 1 0.262 -1.813 -1.078 0.00 0.00 +0.027 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 1.961 -0.174 -0.366 0.00 0.00 -0.194 N BRANCH 11 12 ATOM 12 S LIG 1 3.314 -1.212 -0.250 0.00 0.00 +0.075 S ATOM 13 O LIG 1 3.172 -2.050 0.921 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 3.532 -1.782 -1.565 0.00 0.00 -0.150 OA BRANCH 12 18 ATOM 15 C LIG 1 6.712 1.711 0.641 0.00 0.00 +0.120 A ATOM 16 C LIG 1 5.640 1.585 1.527 0.00 0.00 +0.047 A ATOM 17 C LIG 1 4.606 0.684 1.255 0.00 0.00 +0.032 A ATOM 18 C LIG 1 4.645 -0.083 0.088 0.00 0.00 +0.109 A ATOM 19 C LIG 1 5.716 0.026 -0.799 0.00 0.00 +0.032 A ATOM 20 C LIG 1 6.745 0.926 -0.517 0.00 0.00 +0.047 A BRANCH 15 22 ATOM 21 C LIG 1 7.780 3.401 1.929 0.00 0.00 +0.277 C ATOM 22 O LIG 1 7.782 2.550 0.788 0.00 0.00 -0.495 OA ENDBRANCH 15 22 ENDBRANCH 12 18 ENDBRANCH 11 12 BRANCH 11 23 ATOM 23 C LIG 1 2.000 0.786 -1.506 0.00 0.00 +0.227 C BRANCH 23 24 ATOM 24 C LIG 1 1.433 2.119 -1.041 0.00 0.00 +0.230 C ATOM 25 O LIG 1 2.091 2.963 -0.440 0.00 0.00 -0.274 OA ATOM 26 N LIG 1 0.106 2.332 -1.302 0.00 0.00 -0.328 N ATOM 27 H LIG 1 -0.517 1.536 -1.361 0.00 0.00 +0.145 HD ATOM 28 H LIG 1 -0.281 3.148 -0.842 0.00 0.00 +0.145 HD ENDBRANCH 23 24 ENDBRANCH 11 23 ENDBRANCH 1 11 BRANCH 7 29 ATOM 29 N LIG 1 -3.206 -2.494 0.134 0.00 0.00 -0.194 N BRANCH 29 30 ATOM 30 S LIG 1 -4.288 -2.062 -1.111 0.00 0.00 +0.075 S ATOM 31 O LIG 1 -3.740 -2.466 -2.388 0.00 0.00 -0.150 OA ATOM 32 O LIG 1 -5.604 -2.525 -0.709 0.00 0.00 -0.150 OA BRANCH 30 33 ATOM 33 C LIG 1 -4.293 -0.286 -1.051 0.00 0.00 +0.109 A ATOM 34 C LIG 1 -5.071 0.368 -0.095 0.00 0.00 +0.030 A ATOM 35 C LIG 1 -5.077 1.765 -0.057 0.00 0.00 +0.024 A ATOM 36 C LIG 1 -4.299 2.512 -0.948 0.00 0.00 +0.025 A ATOM 37 C LIG 1 -3.587 1.840 -1.948 0.00 0.00 +0.024 A ATOM 38 C LIG 1 -3.566 0.444 -1.994 0.00 0.00 +0.030 A BRANCH 36 39 ATOM 39 N LIG 1 -4.414 3.904 -0.983 0.00 0.00 -0.358 N ATOM 40 H LIG 1 -3.644 4.387 -1.434 0.00 0.00 +0.142 HD ATOM 41 H LIG 1 -4.679 4.328 -0.100 0.00 0.00 +0.142 HD ENDBRANCH 36 39 ENDBRANCH 30 33 ENDBRANCH 29 30 BRANCH 29 42 ATOM 42 C LIG 1 -3.312 -3.893 0.623 0.00 0.00 +0.227 C BRANCH 42 43 ATOM 43 C LIG 1 -3.423 -4.952 -0.460 0.00 0.00 +0.230 C ATOM 44 O LIG 1 -2.452 -5.465 -1.006 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 -4.696 -5.313 -0.810 0.00 0.00 -0.328 N ATOM 46 H LIG 1 -5.455 -4.644 -0.694 0.00 0.00 +0.145 HD ATOM 47 H LIG 1 -4.760 -5.904 -1.631 0.00 0.00 +0.145 HD ENDBRANCH 42 43 ENDBRANCH 29 42 ENDBRANCH 7 29 TORSDOF 12