REMARK Name = BDB034942 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.309 0.472 0.091 0.00 0.00 +0.052 A ATOM 2 C LIG 1 0.432 1.121 -0.782 0.00 0.00 +0.026 A ATOM 3 C LIG 1 -0.839 0.591 -1.012 0.00 0.00 +0.026 A ATOM 4 C LIG 1 -1.252 -0.560 -0.339 0.00 0.00 +0.052 A ATOM 5 C LIG 1 -0.378 -1.208 0.538 0.00 0.00 +0.026 A ATOM 6 C LIG 1 0.893 -0.677 0.768 0.00 0.00 +0.026 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -2.546 -1.096 -0.668 0.00 0.00 -0.192 N BRANCH 7 8 ATOM 8 S LIG 1 -3.582 -1.294 0.684 0.00 0.00 +0.075 S ATOM 9 O LIG 1 -3.501 -0.114 1.520 0.00 0.00 -0.150 OA ATOM 10 O LIG 1 -3.345 -2.612 1.238 0.00 0.00 -0.150 OA BRANCH 8 11 ATOM 11 C LIG 1 -5.208 -1.287 -0.033 0.00 0.00 +0.109 A ATOM 12 C LIG 1 -5.735 -0.076 -0.500 0.00 0.00 +0.032 A ATOM 13 C LIG 1 -7.013 -0.052 -1.058 0.00 0.00 +0.048 A ATOM 14 C LIG 1 -7.766 -1.229 -1.121 0.00 0.00 +0.129 A ATOM 15 C LIG 1 -7.234 -2.435 -0.659 0.00 0.00 +0.048 A ATOM 16 C LIG 1 -5.957 -2.466 -0.098 0.00 0.00 +0.032 A BRANCH 14 17 ATOM 17 O LIG 1 -9.016 -1.278 -1.694 0.00 0.00 -0.456 OA BRANCH 17 18 ATOM 18 C LIG 1 -9.925 -0.318 -1.311 0.00 0.00 +0.128 A ATOM 19 C LIG 1 -10.685 0.272 -2.322 0.00 0.00 +0.046 A ATOM 20 C LIG 1 -11.647 1.230 -2.000 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -11.859 1.585 -0.668 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -11.115 0.978 0.345 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -10.153 0.019 0.026 0.00 0.00 +0.046 A ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 8 11 ENDBRANCH 7 8 BRANCH 7 24 ATOM 24 C LIG 1 -2.489 -2.250 -1.617 0.00 0.00 +0.251 C BRANCH 24 25 ATOM 25 C LIG 1 -3.643 -2.302 -2.582 0.00 0.00 +0.324 C ATOM 26 O LIG 1 -4.222 -3.314 -2.946 0.00 0.00 -0.249 OA BRANCH 25 27 ATOM 27 O LIG 1 -3.991 -1.102 -3.090 0.00 0.00 -0.479 OA ATOM 28 H LIG 1 -4.756 -1.296 -3.672 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 7 24 ENDBRANCH 4 7 BRANCH 1 29 ATOM 29 N LIG 1 2.590 1.018 0.437 0.00 0.00 -0.192 N BRANCH 29 30 ATOM 30 S LIG 1 3.625 1.359 -0.873 0.00 0.00 +0.075 S ATOM 31 O LIG 1 3.637 0.232 -1.782 0.00 0.00 -0.150 OA ATOM 32 O LIG 1 3.313 2.693 -1.349 0.00 0.00 -0.150 OA BRANCH 30 33 ATOM 33 C LIG 1 5.227 1.417 -0.102 0.00 0.00 +0.109 A ATOM 34 C LIG 1 5.790 0.230 0.376 0.00 0.00 +0.032 A ATOM 35 C LIG 1 7.041 0.263 0.994 0.00 0.00 +0.048 A ATOM 36 C LIG 1 7.730 1.475 1.105 0.00 0.00 +0.129 A ATOM 37 C LIG 1 7.159 2.659 0.632 0.00 0.00 +0.048 A ATOM 38 C LIG 1 5.907 2.633 0.015 0.00 0.00 +0.032 A BRANCH 36 39 ATOM 39 O LIG 1 8.948 1.583 1.738 0.00 0.00 -0.456 OA BRANCH 39 40 ATOM 40 C LIG 1 9.911 0.653 1.418 0.00 0.00 +0.128 A ATOM 41 C LIG 1 10.241 0.333 0.098 0.00 0.00 +0.046 A ATOM 42 C LIG 1 11.254 -0.592 -0.157 0.00 0.00 +0.004 A ATOM 43 C LIG 1 11.944 -1.182 0.903 0.00 0.00 +0.000 A ATOM 44 C LIG 1 11.629 -0.843 2.219 0.00 0.00 +0.004 A ATOM 45 C LIG 1 10.617 0.082 2.477 0.00 0.00 +0.046 A ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 30 33 ENDBRANCH 29 30 BRANCH 29 46 ATOM 46 C LIG 1 2.559 2.033 1.529 0.00 0.00 +0.251 C BRANCH 46 48 ATOM 47 O LIG 1 3.729 0.432 2.977 0.00 0.00 -0.249 OA ATOM 48 C LIG 1 3.418 1.577 2.687 0.00 0.00 +0.324 C BRANCH 48 49 ATOM 49 O LIG 1 3.830 2.604 3.460 0.00 0.00 -0.479 OA ATOM 50 H LIG 1 4.370 2.175 4.158 0.00 0.00 +0.295 HD ENDBRANCH 48 49 ENDBRANCH 46 48 ENDBRANCH 29 46 ENDBRANCH 1 29 TORSDOF 16