REMARK Name = BDB007931 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.094 1.589 2.095 0.00 0.00 -0.037 A ATOM 2 C LIG 1 -0.771 1.072 3.069 0.00 0.00 +0.005 A ATOM 3 C LIG 1 -2.052 1.602 3.228 0.00 0.00 +0.015 A ATOM 4 C LIG 1 -2.487 2.648 2.412 0.00 0.00 +0.008 A ATOM 5 C LIG 1 -1.613 3.199 1.473 0.00 0.00 +0.015 A ATOM 6 C LIG 1 -0.331 2.669 1.310 0.00 0.00 +0.005 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 1.426 0.928 1.841 0.00 0.00 +0.155 C BRANCH 7 8 ATOM 8 C LIG 1 1.310 -0.305 0.966 0.00 0.00 +0.312 C ATOM 9 O LIG 1 0.283 -0.733 0.450 0.00 0.00 -0.250 OA BRANCH 8 10 ATOM 10 O LIG 1 2.540 -0.879 0.826 0.00 0.00 -0.449 OA BRANCH 10 11 ATOM 11 C LIG 1 2.542 -2.117 0.089 0.00 0.00 +0.288 C BRANCH 11 12 ATOM 12 C LIG 1 1.952 -3.238 0.945 0.00 0.00 +0.348 C ATOM 13 O LIG 1 1.744 -3.162 2.150 0.00 0.00 -0.247 OA BRANCH 12 15 ATOM 14 C LIG 1 1.114 -5.424 0.896 0.00 0.00 +0.280 C ATOM 15 O LIG 1 1.698 -4.337 0.176 0.00 0.00 -0.465 OA ENDBRANCH 12 15 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 3.995 -2.471 -0.249 0.00 0.00 +0.091 C BRANCH 16 17 ATOM 17 C LIG 1 4.550 -1.594 -1.349 0.00 0.00 -0.043 A ATOM 18 C LIG 1 5.212 -0.398 -1.041 0.00 0.00 +0.004 A ATOM 19 C LIG 1 5.706 0.418 -2.059 0.00 0.00 +0.000 A ATOM 20 C LIG 1 5.541 0.048 -3.392 0.00 0.00 +0.000 A ATOM 21 C LIG 1 4.879 -1.136 -3.709 0.00 0.00 +0.000 A ATOM 22 C LIG 1 4.384 -1.954 -2.693 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 23 ATOM 23 S LIG 1 -4.161 3.244 2.524 0.00 0.00 -0.120 S BRANCH 23 24 ATOM 24 C LIG 1 -5.029 1.848 1.716 0.00 0.00 +0.110 C BRANCH 24 25 ATOM 25 C LIG 1 -4.964 1.920 0.206 0.00 0.00 -0.023 A ATOM 26 C LIG 1 -4.053 1.187 -0.583 0.00 0.00 +0.063 A ATOM 27 C LIG 1 -4.045 1.351 -1.981 0.00 0.00 +0.015 A ATOM 28 C LIG 1 -4.926 2.236 -2.601 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -5.824 2.967 -1.833 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -5.843 2.811 -0.446 0.00 0.00 +0.005 A BRANCH 26 31 ATOM 31 C LIG 1 -3.098 0.209 0.002 0.00 0.00 +0.337 C ATOM 32 O LIG 1 -3.311 -0.540 0.934 0.00 0.00 -0.245 OA BRANCH 31 33 ATOM 33 O LIG 1 -1.913 0.267 -0.634 0.00 0.00 -0.477 OA ATOM 34 H LIG 1 -1.285 -0.297 -0.115 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 26 31 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 4 23 TORSDOF 13