REMARK Name = BDB017530 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.194 1.373 -0.565 0.00 0.00 +0.060 A ATOM 2 C LIG 1 -1.185 1.575 -1.564 0.00 0.00 +0.008 A ATOM 3 C LIG 1 -2.337 0.747 -1.562 0.00 0.00 +0.026 A ATOM 4 C LIG 1 -3.306 0.920 -2.575 0.00 0.00 +0.012 A ATOM 5 C LIG 1 -3.172 1.904 -3.552 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -2.062 2.736 -3.543 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -2.476 -0.223 -0.545 0.00 0.00 +0.130 A ATOM 8 C LIG 1 -1.488 -0.418 0.418 0.00 0.00 +0.048 A ATOM 9 C LIG 1 -1.083 2.572 -2.562 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -0.357 0.389 0.416 0.00 0.00 +0.029 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 0.982 2.194 -0.517 0.00 0.00 -0.191 N BRANCH 11 12 ATOM 12 S LIG 1 2.348 1.791 -1.431 0.00 0.00 +0.082 S ATOM 13 O LIG 1 1.944 1.481 -2.789 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 3.302 2.869 -1.247 0.00 0.00 -0.150 OA BRANCH 12 18 ATOM 15 C LIG 1 4.142 -2.103 0.265 0.00 0.00 +0.127 A ATOM 16 C LIG 1 4.695 -0.874 0.609 0.00 0.00 +0.093 A ATOM 17 C LIG 1 4.152 0.319 0.102 0.00 0.00 +0.154 A ATOM 18 C LIG 1 3.017 0.298 -0.721 0.00 0.00 +0.192 A ATOM 19 C LIG 1 2.487 -0.946 -1.090 0.00 0.00 +0.154 A ATOM 20 C LIG 1 3.035 -2.131 -0.581 0.00 0.00 +0.093 A BRANCH 15 22 ATOM 21 C LIG 1 5.715 -3.357 1.535 0.00 0.00 +0.277 C ATOM 22 O LIG 1 4.571 -3.329 0.690 0.00 0.00 -0.495 OA ENDBRANCH 15 22 BRANCH 17 23 ATOM 23 O LIG 1 4.712 1.486 0.550 0.00 0.00 -0.493 OA ATOM 24 C LIG 1 5.937 1.763 -0.136 0.00 0.00 +0.277 C ENDBRANCH 17 23 BRANCH 19 25 ATOM 25 O LIG 1 1.358 -1.034 -1.857 0.00 0.00 -0.493 OA ATOM 26 C LIG 1 1.606 -1.657 -3.118 0.00 0.00 +0.277 C ENDBRANCH 19 25 ENDBRANCH 12 18 ENDBRANCH 11 12 BRANCH 11 27 ATOM 27 C LIG 1 1.086 3.236 0.520 0.00 0.00 +0.251 C BRANCH 27 28 ATOM 28 C LIG 1 2.116 3.035 1.597 0.00 0.00 +0.324 C ATOM 29 O LIG 1 2.788 3.912 2.121 0.00 0.00 -0.249 OA BRANCH 28 30 ATOM 30 O LIG 1 2.202 1.768 2.048 0.00 0.00 -0.479 OA ATOM 31 H LIG 1 2.972 1.799 2.656 0.00 0.00 +0.295 HD ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 11 27 ENDBRANCH 1 11 BRANCH 7 32 ATOM 32 O LIG 1 -3.582 -1.041 -0.499 0.00 0.00 -0.472 OA BRANCH 32 33 ATOM 33 C LIG 1 -4.605 -0.498 0.353 0.00 0.00 +0.311 C BRANCH 33 34 ATOM 34 C LIG 1 -4.511 -1.145 1.729 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -4.616 -2.538 1.875 0.00 0.00 +0.008 A ATOM 36 C LIG 1 -4.550 -3.122 3.139 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -4.375 -2.325 4.269 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -4.259 -0.943 4.137 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -4.325 -0.353 2.874 0.00 0.00 +0.008 A ENDBRANCH 33 34 BRANCH 33 40 ATOM 40 C LIG 1 -5.994 -0.703 -0.293 0.00 0.00 +0.351 C ATOM 41 O LIG 1 -6.185 -0.934 -1.481 0.00 0.00 -0.246 OA BRANCH 40 42 ATOM 42 O LIG 1 -7.047 -0.542 0.554 0.00 0.00 -0.478 OA ATOM 43 H LIG 1 -6.801 -0.417 1.492 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 33 40 ENDBRANCH 32 33 ENDBRANCH 7 32 TORSDOF 14