REMARK Name = BDB017528 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.807 -0.046 0.349 0.00 0.00 +0.060 A ATOM 2 C LIG 1 -1.302 -1.101 -0.464 0.00 0.00 +0.008 A ATOM 3 C LIG 1 -2.672 -1.452 -0.370 0.00 0.00 +0.026 A ATOM 4 C LIG 1 -3.164 -2.510 -1.166 0.00 0.00 +0.012 A ATOM 5 C LIG 1 -2.336 -3.205 -2.046 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -0.997 -2.861 -2.148 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -3.502 -0.729 0.513 0.00 0.00 +0.130 A ATOM 8 C LIG 1 -2.994 0.280 1.332 0.00 0.00 +0.048 A ATOM 9 C LIG 1 -0.487 -1.823 -1.366 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -1.651 0.627 1.243 0.00 0.00 +0.029 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 0.585 0.354 0.229 0.00 0.00 -0.192 N BRANCH 11 12 ATOM 12 S LIG 1 1.512 0.034 1.631 0.00 0.00 +0.075 S ATOM 13 O LIG 1 1.234 -1.306 2.103 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 1.385 1.183 2.505 0.00 0.00 -0.150 OA BRANCH 12 18 ATOM 15 C LIG 1 5.790 -0.049 -0.050 0.00 0.00 -0.042 A ATOM 16 C LIG 1 5.386 0.948 0.864 0.00 0.00 +0.006 A ATOM 17 C LIG 1 4.090 0.982 1.386 0.00 0.00 +0.029 A ATOM 18 C LIG 1 3.170 0.013 0.991 0.00 0.00 +0.109 A ATOM 19 C LIG 1 3.540 -0.994 0.102 0.00 0.00 +0.029 A ATOM 20 C LIG 1 4.840 -1.019 -0.415 0.00 0.00 +0.006 A BRANCH 15 22 ATOM 21 C LIG 1 8.230 -0.195 0.567 0.00 0.00 +0.015 C ATOM 22 C LIG 1 7.229 -0.051 -0.599 0.00 0.00 -0.013 C ATOM 23 C LIG 1 7.517 -1.198 -1.593 0.00 0.00 +0.015 C ATOM 24 C LIG 1 7.503 1.275 -1.343 0.00 0.00 +0.015 C ENDBRANCH 15 22 ENDBRANCH 12 18 ENDBRANCH 11 12 BRANCH 11 25 ATOM 25 C LIG 1 0.795 1.712 -0.350 0.00 0.00 +0.251 C BRANCH 25 26 ATOM 26 C LIG 1 0.376 1.776 -1.798 0.00 0.00 +0.324 C ATOM 27 O LIG 1 -0.481 2.509 -2.269 0.00 0.00 -0.249 OA BRANCH 26 28 ATOM 28 O LIG 1 1.068 0.937 -2.597 0.00 0.00 -0.479 OA ATOM 29 H LIG 1 0.660 1.057 -3.481 0.00 0.00 +0.295 HD ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 11 25 ENDBRANCH 1 11 BRANCH 7 30 ATOM 30 O LIG 1 -4.834 -1.052 0.614 0.00 0.00 -0.472 OA BRANCH 30 31 ATOM 31 C LIG 1 -5.675 -0.067 -0.017 0.00 0.00 +0.311 C BRANCH 31 32 ATOM 32 C LIG 1 -6.411 0.731 1.049 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -6.993 0.095 2.157 0.00 0.00 +0.008 A ATOM 34 C LIG 1 -7.671 0.836 3.126 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -7.779 2.219 2.997 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -7.212 2.863 1.899 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -6.532 2.124 0.929 0.00 0.00 +0.008 A ENDBRANCH 31 32 BRANCH 31 38 ATOM 38 C LIG 1 -6.660 -0.778 -0.953 0.00 0.00 +0.351 C ATOM 39 O LIG 1 -6.802 -1.981 -1.116 0.00 0.00 -0.246 OA BRANCH 38 40 ATOM 40 O LIG 1 -7.413 0.079 -1.684 0.00 0.00 -0.478 OA ATOM 41 H LIG 1 -7.994 -0.511 -2.209 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 31 38 ENDBRANCH 30 31 ENDBRANCH 7 30 TORSDOF 12