REMARK Name = BDB026607 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.889 -1.025 0.641 0.00 0.00 -0.018 A ATOM 2 C LIG 1 0.598 -2.295 0.065 0.00 0.00 -0.011 A ATOM 3 C LIG 1 -0.706 -2.846 0.221 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -0.975 -4.124 -0.319 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -0.013 -4.844 -1.024 0.00 0.00 +0.001 A ATOM 6 C LIG 1 1.247 -4.302 -1.205 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -1.694 -2.108 0.919 0.00 0.00 +0.060 A ATOM 8 C LIG 1 -1.381 -0.871 1.490 0.00 0.00 +0.026 A ATOM 9 C LIG 1 1.547 -3.048 -0.668 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -0.107 -0.338 1.355 0.00 0.00 +0.008 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 2.235 -0.342 0.511 0.00 0.00 +0.207 C BRANCH 11 12 ATOM 12 S LIG 1 2.230 0.707 -0.945 0.00 0.00 +0.001 S ATOM 13 O LIG 1 1.247 1.764 -0.776 0.00 0.00 -0.169 OA ATOM 14 O LIG 1 2.247 -0.112 -2.142 0.00 0.00 -0.169 OA BRANCH 12 18 ATOM 15 C LIG 1 6.339 2.704 -0.691 0.00 0.00 +0.120 A ATOM 16 C LIG 1 6.190 1.466 -1.327 0.00 0.00 +0.047 A ATOM 17 C LIG 1 4.939 0.853 -1.412 0.00 0.00 +0.030 A ATOM 18 C LIG 1 3.833 1.483 -0.841 0.00 0.00 +0.089 A ATOM 19 C LIG 1 3.963 2.726 -0.216 0.00 0.00 +0.030 A ATOM 20 C LIG 1 5.221 3.332 -0.139 0.00 0.00 +0.047 A BRANCH 15 22 ATOM 21 C LIG 1 7.821 4.469 -0.101 0.00 0.00 +0.277 C ATOM 22 O LIG 1 7.619 3.186 -0.681 0.00 0.00 -0.495 OA ENDBRANCH 15 22 ENDBRANCH 12 18 ENDBRANCH 11 12 ENDBRANCH 1 11 BRANCH 7 23 ATOM 23 N LIG 1 -3.066 -2.564 0.964 0.00 0.00 -0.192 N BRANCH 23 24 ATOM 24 S LIG 1 -4.056 -2.167 -0.381 0.00 0.00 +0.075 S ATOM 25 O LIG 1 -3.430 -2.620 -1.604 0.00 0.00 -0.150 OA ATOM 26 O LIG 1 -5.419 -2.550 -0.066 0.00 0.00 -0.150 OA BRANCH 24 27 ATOM 27 C LIG 1 -4.023 -0.382 -0.415 0.00 0.00 +0.109 A ATOM 28 C LIG 1 -4.983 0.351 0.283 0.00 0.00 +0.032 A ATOM 29 C LIG 1 -4.926 1.746 0.257 0.00 0.00 +0.047 A ATOM 30 C LIG 1 -3.929 2.410 -0.468 0.00 0.00 +0.120 A ATOM 31 C LIG 1 -2.993 1.667 -1.190 0.00 0.00 +0.047 A ATOM 32 C LIG 1 -3.047 0.270 -1.176 0.00 0.00 +0.032 A BRANCH 30 33 ATOM 33 O LIG 1 -3.982 3.775 -0.391 0.00 0.00 -0.495 OA ATOM 34 C LIG 1 -2.989 4.495 -1.113 0.00 0.00 +0.277 C ENDBRANCH 30 33 ENDBRANCH 24 27 ENDBRANCH 23 24 BRANCH 23 35 ATOM 35 C LIG 1 -3.743 -2.575 2.281 0.00 0.00 +0.251 C BRANCH 35 36 ATOM 36 C LIG 1 -4.631 -3.793 2.422 0.00 0.00 +0.324 C ATOM 37 O LIG 1 -4.464 -4.895 1.926 0.00 0.00 -0.249 OA BRANCH 36 38 ATOM 38 O LIG 1 -5.676 -3.575 3.251 0.00 0.00 -0.479 OA ATOM 39 H LIG 1 -6.177 -4.418 3.207 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 23 35 ENDBRANCH 7 23 TORSDOF 11