REMARK Name = BDB017527 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.038 -0.349 0.491 0.00 0.00 +0.060 A ATOM 2 C LIG 1 0.157 0.471 1.637 0.00 0.00 +0.008 A ATOM 3 C LIG 1 1.434 0.500 2.255 0.00 0.00 +0.026 A ATOM 4 C LIG 1 1.626 1.301 3.401 0.00 0.00 +0.012 A ATOM 5 C LIG 1 0.593 2.069 3.935 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -0.657 2.051 3.334 0.00 0.00 +0.001 A ATOM 7 C LIG 1 2.473 -0.287 1.711 0.00 0.00 +0.130 A ATOM 8 C LIG 1 2.247 -1.145 0.637 0.00 0.00 +0.048 A ATOM 9 C LIG 1 -0.870 1.265 2.201 0.00 0.00 +0.010 A ATOM 10 C LIG 1 0.996 -1.179 0.033 0.00 0.00 +0.029 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 -1.368 -0.463 -0.091 0.00 0.00 -0.192 N BRANCH 11 12 ATOM 12 S LIG 1 -1.424 -0.303 -1.804 0.00 0.00 +0.076 S ATOM 13 O LIG 1 -0.600 0.819 -2.206 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 -1.139 -1.619 -2.343 0.00 0.00 -0.150 OA BRANCH 12 20 ATOM 15 C LIG 1 -7.263 1.251 -2.853 0.00 0.00 +0.044 C ATOM 16 C LIG 1 -5.838 0.859 -2.595 0.00 0.00 -0.050 A ATOM 17 C LIG 1 -5.372 -0.406 -2.957 0.00 0.00 +0.008 A ATOM 18 C LIG 1 -4.033 -0.794 -2.746 0.00 0.00 -0.023 A ATOM 19 C LIG 1 -3.656 -2.175 -3.212 0.00 0.00 +0.046 C ATOM 20 C LIG 1 -3.143 0.129 -2.140 0.00 0.00 +0.115 A ATOM 21 C LIG 1 -3.597 1.430 -1.802 0.00 0.00 -0.023 A ATOM 22 C LIG 1 -2.717 2.513 -1.232 0.00 0.00 +0.046 C ATOM 23 C LIG 1 -4.940 1.774 -2.046 0.00 0.00 +0.008 A ENDBRANCH 12 20 ENDBRANCH 11 12 BRANCH 11 24 ATOM 24 C LIG 1 -2.172 -1.584 0.475 0.00 0.00 +0.251 C BRANCH 24 25 ATOM 25 C LIG 1 -3.602 -1.190 0.786 0.00 0.00 +0.324 C ATOM 26 O LIG 1 -3.970 -0.064 1.089 0.00 0.00 -0.249 OA BRANCH 25 27 ATOM 27 O LIG 1 -4.468 -2.234 0.756 0.00 0.00 -0.479 OA ATOM 28 H LIG 1 -4.080 -3.098 0.526 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 11 24 ENDBRANCH 1 11 BRANCH 7 29 ATOM 29 O LIG 1 3.725 -0.276 2.281 0.00 0.00 -0.472 OA BRANCH 29 30 ATOM 30 C LIG 1 4.638 0.549 1.535 0.00 0.00 +0.311 C BRANCH 30 31 ATOM 31 C LIG 1 5.536 -0.345 0.689 0.00 0.00 +0.004 A ATOM 32 C LIG 1 5.588 -0.182 -0.706 0.00 0.00 +0.008 A ATOM 33 C LIG 1 6.421 -0.990 -1.480 0.00 0.00 +0.000 A ATOM 34 C LIG 1 7.206 -1.970 -0.874 0.00 0.00 +0.000 A ATOM 35 C LIG 1 7.152 -2.150 0.507 0.00 0.00 +0.000 A ATOM 36 C LIG 1 6.321 -1.345 1.287 0.00 0.00 +0.008 A ENDBRANCH 30 31 BRANCH 30 37 ATOM 37 C LIG 1 5.451 1.446 2.496 0.00 0.00 +0.351 C ATOM 38 O LIG 1 5.134 1.699 3.652 0.00 0.00 -0.246 OA BRANCH 37 39 ATOM 39 O LIG 1 6.559 2.013 1.947 0.00 0.00 -0.478 OA ATOM 40 H LIG 1 6.764 1.711 1.040 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 30 37 ENDBRANCH 29 30 ENDBRANCH 7 29 TORSDOF 11