REMARK Name = BDB052056 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.665 1.296 1.209 0.00 0.00 +0.087 A ATOM 2 C LIG 1 -2.137 2.603 1.192 0.00 0.00 +0.048 A ATOM 3 S LIG 1 -0.935 3.623 0.495 0.00 0.00 -0.060 S ATOM 4 C LIG 1 0.103 2.278 0.313 0.00 0.00 +0.136 A ATOM 5 N LIG 1 -0.374 1.129 0.725 0.00 0.00 -0.232 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -3.756 -2.129 2.691 0.00 0.00 +0.120 A ATOM 7 C LIG 1 -4.420 -1.207 1.882 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -3.742 -0.084 1.389 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -2.397 0.137 1.708 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -1.731 -0.801 2.506 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -2.409 -1.921 2.996 0.00 0.00 +0.046 A BRANCH 6 13 ATOM 12 C LIG 1 -5.660 -3.531 2.929 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -4.298 -3.259 3.236 0.00 0.00 -0.495 OA ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 14 ATOM 14 C LIG 1 -3.383 3.198 1.682 0.00 0.00 -0.009 A ATOM 15 C LIG 1 -3.759 3.043 3.023 0.00 0.00 +0.012 A ATOM 16 C LIG 1 -4.955 3.591 3.502 0.00 0.00 +0.046 A ATOM 17 C LIG 1 -5.792 4.303 2.644 0.00 0.00 +0.120 A ATOM 18 C LIG 1 -5.421 4.461 1.307 0.00 0.00 +0.046 A ATOM 19 C LIG 1 -4.228 3.915 0.827 0.00 0.00 +0.012 A BRANCH 17 20 ATOM 20 O LIG 1 -6.983 4.885 2.980 0.00 0.00 -0.495 OA ATOM 21 C LIG 1 -7.393 4.772 4.337 0.00 0.00 +0.277 C ENDBRANCH 17 20 ENDBRANCH 2 14 BRANCH 4 22 ATOM 22 S LIG 1 1.703 2.426 -0.379 0.00 0.00 -0.095 S BRANCH 22 23 ATOM 23 C LIG 1 2.319 0.720 -0.250 0.00 0.00 +0.117 C BRANCH 23 24 ATOM 24 C LIG 1 1.738 -0.194 -1.329 0.00 0.00 +0.240 C BRANCH 24 25 ATOM 25 O LIG 1 2.359 -1.483 -1.281 0.00 0.00 -0.491 OA BRANCH 25 26 ATOM 26 C LIG 1 3.509 -1.691 -1.989 0.00 0.00 +0.121 A ATOM 27 C LIG 1 3.996 -2.998 -1.929 0.00 0.00 +0.052 A ATOM 28 C LIG 1 5.173 -3.369 -2.599 0.00 0.00 -0.005 A ATOM 29 C LIG 1 5.668 -4.785 -2.504 0.00 0.00 +0.047 C ATOM 30 C LIG 1 5.872 -2.409 -3.350 0.00 0.00 +0.124 A ATOM 31 C LIG 1 5.390 -1.099 -3.398 0.00 0.00 +0.049 A ATOM 32 C LIG 1 4.215 -0.742 -2.723 0.00 0.00 +0.049 A BRANCH 30 33 ATOM 33 O LIG 1 7.009 -2.854 -3.968 0.00 0.00 -0.481 OA BRANCH 33 34 ATOM 34 C LIG 1 7.619 -2.027 -4.947 0.00 0.00 +0.349 C BRANCH 34 35 ATOM 35 C LIG 1 8.586 -0.991 -4.396 0.00 0.00 +0.343 C ATOM 36 O LIG 1 8.895 -0.791 -3.234 0.00 0.00 -0.247 OA BRANCH 35 37 ATOM 37 O LIG 1 9.130 -0.234 -5.376 0.00 0.00 -0.478 OA ATOM 38 H LIG 1 9.733 0.370 -4.893 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 13