REMARK Name = BDB046267 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.247 -0.631 0.131 0.00 0.00 +0.060 A ATOM 2 C LIG 1 -0.222 -0.810 -0.835 0.00 0.00 +0.007 A ATOM 3 C LIG 1 0.801 0.168 -0.943 0.00 0.00 +0.007 A ATOM 4 C LIG 1 1.808 -0.014 -1.919 0.00 0.00 +0.010 A ATOM 5 C LIG 1 1.831 -1.132 -2.752 0.00 0.00 +0.001 A ATOM 6 C LIG 1 0.843 -2.096 -2.634 0.00 0.00 +0.001 A ATOM 7 C LIG 1 0.780 1.286 -0.071 0.00 0.00 +0.060 A ATOM 8 C LIG 1 -0.247 1.444 0.864 0.00 0.00 +0.027 A ATOM 9 C LIG 1 -0.169 -1.936 -1.688 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -1.251 0.488 0.969 0.00 0.00 +0.027 A ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 1.831 2.277 -0.158 0.00 0.00 -0.192 N BRANCH 11 12 ATOM 12 S LIG 1 2.928 2.334 1.155 0.00 0.00 +0.075 S ATOM 13 O LIG 1 3.982 3.270 0.823 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 2.172 2.502 2.381 0.00 0.00 -0.150 OA BRANCH 12 15 ATOM 15 C LIG 1 3.641 0.707 1.154 0.00 0.00 +0.109 A ATOM 16 C LIG 1 4.707 0.429 0.297 0.00 0.00 +0.032 A ATOM 17 C LIG 1 5.265 -0.850 0.295 0.00 0.00 +0.047 A ATOM 18 C LIG 1 4.776 -1.845 1.148 0.00 0.00 +0.120 A ATOM 19 C LIG 1 3.724 -1.549 2.018 0.00 0.00 +0.047 A ATOM 20 C LIG 1 3.158 -0.270 2.029 0.00 0.00 +0.032 A BRANCH 18 21 ATOM 21 O LIG 1 5.412 -3.050 1.038 0.00 0.00 -0.495 OA ATOM 22 C LIG 1 4.934 -4.109 1.858 0.00 0.00 +0.277 C ENDBRANCH 18 21 ENDBRANCH 12 15 ENDBRANCH 11 12 BRANCH 11 23 ATOM 23 C LIG 1 1.400 3.621 -0.633 0.00 0.00 +0.252 C BRANCH 23 24 ATOM 24 C LIG 1 2.448 4.357 -1.439 0.00 0.00 +0.326 C ATOM 25 O LIG 1 2.508 5.580 -1.504 0.00 0.00 -0.249 OA BRANCH 24 26 ATOM 26 O LIG 1 3.238 3.498 -2.146 0.00 0.00 -0.464 OA BRANCH 26 27 ATOM 27 C LIG 1 4.253 4.105 -2.958 0.00 0.00 +0.229 C ATOM 28 C LIG 1 5.501 4.364 -2.136 0.00 0.00 +0.048 C ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 11 23 ENDBRANCH 7 11 BRANCH 1 29 ATOM 29 N LIG 1 -2.315 -1.594 0.237 0.00 0.00 -0.192 N BRANCH 29 30 ATOM 30 S LIG 1 -3.698 -1.337 -0.731 0.00 0.00 +0.075 S ATOM 31 O LIG 1 -4.600 -2.455 -0.543 0.00 0.00 -0.150 OA ATOM 32 O LIG 1 -3.284 -0.943 -2.061 0.00 0.00 -0.150 OA BRANCH 30 33 ATOM 33 C LIG 1 -4.480 0.083 0.012 0.00 0.00 +0.109 A ATOM 34 C LIG 1 -5.399 -0.093 1.047 0.00 0.00 +0.032 A ATOM 35 C LIG 1 -6.016 1.026 1.610 0.00 0.00 +0.047 A ATOM 36 C LIG 1 -5.739 2.312 1.134 0.00 0.00 +0.120 A ATOM 37 C LIG 1 -4.841 2.475 0.076 0.00 0.00 +0.047 A ATOM 38 C LIG 1 -4.217 1.361 -0.493 0.00 0.00 +0.032 A BRANCH 36 39 ATOM 39 O LIG 1 -6.410 3.314 1.779 0.00 0.00 -0.495 OA ATOM 40 C LIG 1 -6.216 4.637 1.296 0.00 0.00 +0.277 C ENDBRANCH 36 39 ENDBRANCH 30 33 ENDBRANCH 29 30 BRANCH 29 41 ATOM 41 C LIG 1 -2.517 -2.238 1.557 0.00 0.00 +0.252 C BRANCH 41 42 ATOM 42 C LIG 1 -2.995 -3.671 1.483 0.00 0.00 +0.326 C ATOM 43 O LIG 1 -3.757 -4.169 2.304 0.00 0.00 -0.249 OA BRANCH 42 44 ATOM 44 O LIG 1 -2.409 -4.340 0.451 0.00 0.00 -0.464 OA BRANCH 44 46 ATOM 45 C LIG 1 -2.198 -6.257 -0.952 0.00 0.00 +0.048 C ATOM 46 C LIG 1 -2.863 -5.686 0.285 0.00 0.00 +0.229 C ENDBRANCH 44 46 ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 29 41 ENDBRANCH 1 29 TORSDOF 16