REMARK Name = BDB060943 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.943 -0.682 2.066 0.00 0.00 +0.185 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.561 0.646 1.891 0.00 0.00 -0.176 NA ATOM 3 H LIG 1 -1.034 1.486 2.133 0.00 0.00 +0.149 HD BRANCH 2 4 ATOM 4 S LIG 1 -3.216 0.813 2.022 0.00 0.00 +0.059 S ATOM 5 O LIG 1 -3.602 -0.090 3.089 0.00 0.00 -0.153 OA ATOM 6 O LIG 1 -3.483 2.229 2.082 0.00 0.00 -0.153 OA BRANCH 4 11 ATOM 7 C LIG 1 -5.165 -1.288 -3.316 0.00 0.00 +0.044 C ATOM 8 C LIG 1 -4.666 -0.783 -1.994 0.00 0.00 -0.050 A ATOM 9 C LIG 1 -3.883 0.378 -1.931 0.00 0.00 +0.005 A ATOM 10 C LIG 1 -3.443 0.868 -0.701 0.00 0.00 +0.029 A ATOM 11 C LIG 1 -3.794 0.195 0.472 0.00 0.00 +0.105 A ATOM 12 C LIG 1 -4.592 -0.949 0.429 0.00 0.00 +0.029 A ATOM 13 C LIG 1 -5.029 -1.433 -0.806 0.00 0.00 +0.005 A ENDBRANCH 4 11 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 14 ATOM 14 C LIG 1 -0.483 -0.911 3.508 0.00 0.00 +0.324 C ATOM 15 O LIG 1 0.667 -1.169 3.835 0.00 0.00 -0.249 OA BRANCH 14 16 ATOM 16 O LIG 1 -1.468 -0.806 4.431 0.00 0.00 -0.479 OA ATOM 17 H LIG 1 -2.367 -0.621 4.062 0.00 0.00 +0.295 HD ENDBRANCH 14 16 ENDBRANCH 1 14 BRANCH 1 18 ATOM 18 C LIG 1 0.181 -0.858 1.035 0.00 0.00 +0.041 C BRANCH 18 19 ATOM 19 C LIG 1 1.309 0.178 1.104 0.00 0.00 +0.098 C BRANCH 19 20 ATOM 20 C LIG 1 2.358 -0.061 0.026 0.00 0.00 +0.217 C ATOM 21 N LIG 1 3.497 0.694 0.250 0.00 0.00 -0.285 N ATOM 22 H LIG 1 3.520 1.244 1.099 0.00 0.00 +0.155 HD ATOM 23 O LIG 1 2.151 -0.813 -0.919 0.00 0.00 -0.275 OA BRANCH 21 24 ATOM 24 C LIG 1 4.657 0.759 -0.550 0.00 0.00 +0.033 A ATOM 25 C LIG 1 4.820 0.066 -1.750 0.00 0.00 +0.023 A ATOM 26 C LIG 1 6.005 0.188 -2.485 0.00 0.00 +0.002 A ATOM 27 C LIG 1 7.035 1.005 -2.026 0.00 0.00 +0.000 A ATOM 28 C LIG 1 6.883 1.701 -0.830 0.00 0.00 +0.002 A ATOM 29 C LIG 1 5.700 1.579 -0.097 0.00 0.00 +0.023 A ENDBRANCH 21 24 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 1 18 TORSDOF 9