REMARK Name = BDB046243 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.481 1.962 1.073 0.00 0.00 -0.002 A ATOM 2 C LIG 1 0.160 1.480 0.968 0.00 0.00 +0.124 A ATOM 3 C LIG 1 -0.100 0.128 1.216 0.00 0.00 +0.049 A ATOM 4 C LIG 1 0.937 -0.744 1.559 0.00 0.00 +0.050 A ATOM 5 C LIG 1 2.244 -0.275 1.637 0.00 0.00 +0.129 A ATOM 6 C LIG 1 2.517 1.075 1.413 0.00 0.00 +0.053 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 1.820 3.411 0.802 0.00 0.00 +0.038 C BRANCH 7 9 ATOM 8 C LIG 1 2.389 5.127 -0.954 0.00 0.00 +0.004 C ATOM 9 C LIG 1 2.037 3.671 -0.690 0.00 0.00 +0.001 C ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 10 ATOM 10 O LIG 1 -0.781 2.409 0.610 0.00 0.00 -0.492 OA BRANCH 10 11 ATOM 11 C LIG 1 -2.156 2.029 0.567 0.00 0.00 +0.232 C BRANCH 11 12 ATOM 12 C LIG 1 -2.513 1.475 -0.812 0.00 0.00 +0.082 C BRANCH 12 13 ATOM 13 C LIG 1 -3.982 1.085 -0.906 0.00 0.00 +0.232 C BRANCH 13 14 ATOM 14 O LIG 1 -4.231 0.033 0.026 0.00 0.00 -0.492 OA BRANCH 14 15 ATOM 15 C LIG 1 -5.511 -0.437 0.114 0.00 0.00 +0.121 A ATOM 16 C LIG 1 -5.711 -1.402 1.103 0.00 0.00 +0.046 A ATOM 17 C LIG 1 -6.973 -1.970 1.303 0.00 0.00 +0.013 A ATOM 18 C LIG 1 -8.056 -1.578 0.509 0.00 0.00 -0.006 A ATOM 19 C LIG 1 -7.852 -0.611 -0.484 0.00 0.00 +0.013 A ATOM 20 C LIG 1 -6.587 -0.042 -0.681 0.00 0.00 +0.046 A BRANCH 18 21 ATOM 21 C LIG 1 -9.371 -2.179 0.691 0.00 0.00 +0.084 A ATOM 22 C LIG 1 -10.062 -2.951 -0.163 0.00 0.00 +0.208 A ATOM 23 N LIG 1 -11.276 -3.341 0.302 0.00 0.00 -0.287 N ATOM 24 H LIG 1 -11.901 -3.925 -0.232 0.00 0.00 +0.172 HD ATOM 25 C LIG 1 -11.610 -2.900 1.558 0.00 0.00 +0.291 A ATOM 26 O LIG 1 -12.638 -3.128 2.171 0.00 0.00 -0.260 OA ATOM 27 S LIG 1 -10.264 -1.918 2.164 0.00 0.00 -0.023 S BRANCH 22 28 ATOM 28 O LIG 1 -9.703 -3.389 -1.398 0.00 0.00 -0.493 OA ATOM 29 H LIG 1 -8.785 -3.103 -1.560 0.00 0.00 +0.294 HD ENDBRANCH 22 28 ENDBRANCH 18 21 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 2 10 BRANCH 5 30 ATOM 30 O LIG 1 3.216 -1.178 2.001 0.00 0.00 -0.456 OA BRANCH 30 31 ATOM 31 C LIG 1 4.368 -1.204 1.248 0.00 0.00 +0.128 A ATOM 32 C LIG 1 4.364 -1.203 -0.147 0.00 0.00 +0.047 A ATOM 33 C LIG 1 5.574 -1.266 -0.846 0.00 0.00 +0.012 A ATOM 34 C LIG 1 6.801 -1.348 -0.167 0.00 0.00 -0.018 A ATOM 35 C LIG 1 6.779 -1.371 1.238 0.00 0.00 +0.012 A ATOM 36 C LIG 1 5.572 -1.308 1.941 0.00 0.00 +0.047 A BRANCH 34 37 ATOM 37 C LIG 1 8.073 -1.414 -0.906 0.00 0.00 -0.018 A ATOM 38 C LIG 1 9.111 -0.504 -0.643 0.00 0.00 +0.008 A ATOM 39 C LIG 1 10.317 -0.564 -1.347 0.00 0.00 +0.001 A ATOM 40 C LIG 1 10.507 -1.538 -2.323 0.00 0.00 +0.000 A ATOM 41 C LIG 1 9.492 -2.451 -2.599 0.00 0.00 +0.001 A ATOM 42 C LIG 1 8.286 -2.388 -1.896 0.00 0.00 +0.008 A ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 13