REMARK Name = BDB001201 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.470 -1.935 1.905 0.00 0.00 +0.112 A ATOM 2 C LIG 1 0.516 -1.353 1.101 0.00 0.00 +0.042 A ATOM 3 C LIG 1 1.250 -2.157 0.220 0.00 0.00 +0.039 A ATOM 4 C LIG 1 0.967 -3.528 0.139 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -0.014 -4.101 0.953 0.00 0.00 +0.003 A ATOM 6 C LIG 1 -0.730 -3.307 1.846 0.00 0.00 +0.029 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 2.315 -1.597 -0.666 0.00 0.00 +0.248 C ATOM 8 N LIG 1 2.982 -0.500 -0.159 0.00 0.00 -0.281 N ATOM 9 H LIG 1 2.767 -0.213 0.794 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 2.525 -2.153 -1.737 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 4.005 0.275 -0.759 0.00 0.00 +0.048 A ATOM 12 C LIG 1 4.580 1.353 -0.048 0.00 0.00 +0.080 A ATOM 13 C LIG 1 5.601 2.120 -0.643 0.00 0.00 +0.020 A ATOM 14 C LIG 1 6.068 1.833 -1.929 0.00 0.00 -0.050 A ATOM 15 C LIG 1 7.133 2.679 -2.562 0.00 0.00 +0.044 C ATOM 16 C LIG 1 5.482 0.782 -2.634 0.00 0.00 +0.005 A ATOM 17 C LIG 1 4.468 0.011 -2.054 0.00 0.00 +0.024 A BRANCH 12 18 ATOM 18 C LIG 1 4.181 1.779 1.325 0.00 0.00 +0.339 C ATOM 19 O LIG 1 4.677 2.696 1.955 0.00 0.00 -0.245 OA BRANCH 18 20 ATOM 20 O LIG 1 3.173 1.062 1.865 0.00 0.00 -0.477 OA ATOM 21 H LIG 1 3.042 1.498 2.739 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 12 18 ENDBRANCH 8 11 ENDBRANCH 3 7 BRANCH 1 22 ATOM 22 S LIG 1 -1.375 -0.925 3.047 0.00 0.00 +0.084 S ATOM 23 O LIG 1 -0.830 0.419 3.017 0.00 0.00 -0.148 OA ATOM 24 O LIG 1 -1.510 -1.665 4.288 0.00 0.00 -0.148 OA BRANCH 22 31 ATOM 25 C LIG 1 -4.491 1.042 -0.993 0.00 0.00 +0.124 A ATOM 26 C LIG 1 -5.218 0.108 -0.216 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -6.632 -0.236 -0.617 0.00 0.00 +0.048 C ATOM 28 C LIG 1 -4.584 -0.473 0.914 0.00 0.00 +0.008 A ATOM 29 C LIG 1 -5.006 -1.432 1.887 0.00 0.00 +0.030 A ATOM 30 C LIG 1 -3.962 -1.650 2.755 0.00 0.00 +0.113 A ATOM 31 N LIG 1 -2.933 -0.834 2.365 0.00 0.00 -0.218 N ATOM 32 C LIG 1 -3.267 -0.112 1.235 0.00 0.00 +0.073 A ATOM 33 C LIG 1 -2.554 0.818 0.464 0.00 0.00 +0.032 A ATOM 34 C LIG 1 -3.184 1.383 -0.648 0.00 0.00 +0.048 A BRANCH 25 36 ATOM 35 C LIG 1 -4.482 2.492 -2.895 0.00 0.00 +0.277 C ATOM 36 O LIG 1 -5.168 1.558 -2.071 0.00 0.00 -0.495 OA ENDBRANCH 25 36 ENDBRANCH 22 31 ENDBRANCH 1 22 TORSDOF 7