REMARK Name = BDB058743 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.248 0.453 1.026 0.00 0.00 +0.202 C ATOM 2 C LIG 1 -3.730 0.552 0.597 0.00 0.00 +0.252 C ATOM 3 C LIG 1 -4.076 -0.518 -0.459 0.00 0.00 +0.263 C ATOM 4 C LIG 1 -3.132 -0.433 -1.689 0.00 0.00 +0.260 C ATOM 5 C LIG 1 -1.764 0.167 -1.291 0.00 0.00 +0.228 C ATOM 6 O LIG 1 -1.447 -0.228 0.043 0.00 0.00 -0.351 OA ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -2.077 -0.317 2.342 0.00 0.00 +0.267 C BRANCH 7 8 ATOM 8 O LIG 1 -0.700 -0.204 2.752 0.00 0.00 -0.462 OA BRANCH 8 10 ATOM 9 C LIG 1 1.117 -0.872 4.070 0.00 0.00 +0.136 C ATOM 10 C LIG 1 -0.343 -1.029 3.773 0.00 0.00 +0.304 C ATOM 11 O LIG 1 -1.095 -1.792 4.361 0.00 0.00 -0.251 OA ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 12 ATOM 12 O LIG 1 -3.921 1.873 0.028 0.00 0.00 -0.455 OA BRANCH 12 13 ATOM 13 C LIG 1 -5.200 2.339 0.021 0.00 0.00 +0.304 C ATOM 14 O LIG 1 -6.167 1.736 0.461 0.00 0.00 -0.251 OA ATOM 15 C LIG 1 -5.253 3.693 -0.616 0.00 0.00 +0.136 C ENDBRANCH 12 13 ENDBRANCH 2 12 BRANCH 3 16 ATOM 16 O LIG 1 -3.977 -1.811 0.183 0.00 0.00 -0.454 OA BRANCH 16 17 ATOM 17 C LIG 1 -4.693 -2.812 -0.400 0.00 0.00 +0.304 C ATOM 18 O LIG 1 -5.383 -2.692 -1.400 0.00 0.00 -0.251 OA ATOM 19 C LIG 1 -4.508 -4.088 0.363 0.00 0.00 +0.136 C ENDBRANCH 16 17 ENDBRANCH 3 16 BRANCH 4 20 ATOM 20 O LIG 1 -3.759 0.435 -2.667 0.00 0.00 -0.454 OA BRANCH 20 21 ATOM 21 C LIG 1 -3.737 0.013 -3.960 0.00 0.00 +0.304 C ATOM 22 O LIG 1 -3.221 -1.016 -4.367 0.00 0.00 -0.251 OA ATOM 23 C LIG 1 -4.438 1.010 -4.831 0.00 0.00 +0.136 C ENDBRANCH 20 21 ENDBRANCH 4 20 BRANCH 5 24 ATOM 24 S LIG 1 -0.421 -0.386 -2.402 0.00 0.00 -0.050 S BRANCH 24 25 ATOM 25 C LIG 1 0.857 0.573 -1.726 0.00 0.00 +0.199 A ATOM 26 N LIG 1 2.016 0.097 -1.135 0.00 0.00 -0.269 N ATOM 27 C LIG 1 2.720 1.258 -0.826 0.00 0.00 +0.186 A ATOM 28 N LIG 1 2.066 2.311 -1.280 0.00 0.00 -0.126 NA ATOM 29 N LIG 1 0.888 1.883 -1.824 0.00 0.00 -0.122 NA BRANCH 27 30 ATOM 30 C LIG 1 3.921 1.412 -0.061 0.00 0.00 +0.085 A ATOM 31 N LIG 1 4.698 2.537 -0.206 0.00 0.00 -0.352 N ATOM 32 H LIG 1 4.478 3.299 -0.833 0.00 0.00 +0.166 HD ATOM 33 C LIG 1 5.804 2.476 0.609 0.00 0.00 +0.047 A ATOM 34 C LIG 1 5.707 1.291 1.336 0.00 0.00 +0.000 A ATOM 35 C LIG 1 6.717 0.982 2.268 0.00 0.00 +0.010 A ATOM 36 C LIG 1 7.788 1.868 2.433 0.00 0.00 +0.001 A ATOM 37 C LIG 1 7.860 3.044 1.690 0.00 0.00 +0.002 A ATOM 38 C LIG 1 6.866 3.374 0.763 0.00 0.00 +0.026 A ATOM 39 C LIG 1 4.510 0.642 0.922 0.00 0.00 +0.039 A ENDBRANCH 27 30 BRANCH 26 40 ATOM 40 C LIG 1 2.425 -1.250 -0.934 0.00 0.00 +0.051 A ATOM 41 C LIG 1 1.530 -2.203 -0.434 0.00 0.00 +0.026 A ATOM 42 C LIG 1 1.950 -3.521 -0.238 0.00 0.00 +0.002 A ATOM 43 C LIG 1 3.258 -3.892 -0.543 0.00 0.00 +0.000 A ATOM 44 C LIG 1 4.153 -2.947 -1.041 0.00 0.00 +0.002 A ATOM 45 C LIG 1 3.741 -1.627 -1.238 0.00 0.00 +0.026 A ENDBRANCH 26 40 ENDBRANCH 24 25 ENDBRANCH 5 24 TORSDOF 13