REMARK Name = BDB039083 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.337 2.756 -0.689 0.00 0.00 +0.403 C ATOM 2 N LIG 1 4.752 1.506 -0.789 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.380 1.375 -0.310 0.00 0.00 +0.148 C ATOM 4 C LIG 1 2.705 0.076 -0.672 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.383 -0.951 -1.367 0.00 0.00 -0.039 A ATOM 6 C LIG 1 2.724 -2.139 -1.704 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.391 -2.364 -1.347 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.730 -1.350 -0.643 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.552 -1.212 -0.141 0.00 0.00 -0.324 N ATOM 10 C LIG 1 -0.632 0.025 0.478 0.00 0.00 +0.114 A ATOM 11 N LIG 1 0.515 0.666 0.379 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 4.811 -0.737 -1.802 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.363 -0.158 -0.308 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.527 0.278 -0.914 0.00 0.00 +0.116 C ATOM 15 O LIG 1 4.734 3.773 -0.365 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.859 0.590 1.154 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -2.820 1.177 0.098 0.00 0.00 +0.013 C ATOM 18 C LIG 1 -3.670 2.316 0.655 0.00 0.00 +0.028 C ATOM 19 C LIG 1 -2.812 3.490 1.155 0.00 0.00 +0.148 C ATOM 20 C LIG 1 -1.434 3.049 1.664 0.00 0.00 +0.028 C ATOM 21 C LIG 1 -1.478 1.631 2.231 0.00 0.00 +0.013 C BRANCH 19 22 ATOM 22 S LIG 1 -2.676 4.766 -0.121 0.00 0.00 +0.030 S ATOM 23 O LIG 1 -3.934 5.468 -0.226 0.00 0.00 -0.158 OA ATOM 24 O LIG 1 -1.996 4.246 -1.284 0.00 0.00 -0.158 OA BRANCH 22 25 ATOM 25 N LIG 1 -1.619 5.867 0.566 0.00 0.00 -0.208 NA ATOM 26 H LIG 1 -0.736 5.875 0.051 0.00 0.00 +0.144 HD ATOM 27 H LIG 1 -2.061 6.785 0.634 0.00 0.00 +0.144 HD ENDBRANCH 22 25 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 29 ATOM 28 C LIG 1 7.301 4.013 -0.909 0.00 0.00 +0.282 C ATOM 29 O LIG 1 6.665 2.738 -0.991 0.00 0.00 -0.454 OA ENDBRANCH 1 29 BRANCH 9 30 ATOM 30 C LIG 1 -1.634 -2.196 -0.243 0.00 0.00 +0.090 C ATOM 31 C LIG 1 -2.042 -2.442 -1.700 0.00 0.00 +0.031 C BRANCH 30 32 ATOM 32 C LIG 1 -1.298 -3.486 0.532 0.00 0.00 +0.060 C BRANCH 32 33 ATOM 33 C LIG 1 -2.513 -4.338 0.819 0.00 0.00 -0.045 A ATOM 34 C LIG 1 -3.372 -4.011 1.877 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -4.504 -4.786 2.133 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -4.787 -5.893 1.335 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -3.939 -6.227 0.282 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -2.806 -5.454 0.024 0.00 0.00 +0.004 A ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 9 30 TORSDOF 7