REMARK Name = BDB000504 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.854 -0.521 -1.060 0.00 0.00 -0.492 OA ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 3.182 -0.510 -0.765 0.00 0.00 -0.005 A ATOM 3 C LIG 1 2.012 0.206 -1.069 0.00 0.00 +0.124 A ATOM 4 C LIG 1 2.105 1.571 -1.341 0.00 0.00 +0.046 A ATOM 5 C LIG 1 3.345 2.227 -1.311 0.00 0.00 +0.014 A ATOM 6 C LIG 1 4.525 1.538 -1.006 0.00 0.00 +0.008 A ATOM 7 C LIG 1 4.418 0.164 -0.731 0.00 0.00 +0.017 A BRANCH 6 8 ATOM 8 C LIG 1 5.859 2.174 -0.952 0.00 0.00 +0.112 A ATOM 9 S LIG 1 6.109 3.825 -1.394 0.00 0.00 -0.072 S ATOM 10 C LIG 1 7.776 3.668 -1.052 0.00 0.00 +0.114 A ATOM 11 C LIG 1 8.046 2.388 -0.629 0.00 0.00 +0.223 A ATOM 12 N LIG 1 6.957 1.544 -0.575 0.00 0.00 -0.205 NA BRANCH 11 13 ATOM 13 O LIG 1 9.316 2.048 -0.305 0.00 0.00 -0.476 OA BRANCH 13 14 ATOM 14 C LIG 1 9.419 0.687 0.111 0.00 0.00 +0.227 C ATOM 15 C LIG 1 10.872 0.407 0.450 0.00 0.00 +0.048 C ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 6 8 BRANCH 2 16 ATOM 16 C LIG 1 3.147 -1.988 -0.440 0.00 0.00 +0.038 C BRANCH 16 18 ATOM 17 C LIG 1 2.813 -3.722 1.357 0.00 0.00 +0.004 C ATOM 18 C LIG 1 2.851 -2.236 1.040 0.00 0.00 +0.001 C ENDBRANCH 16 18 ENDBRANCH 2 16 ENDBRANCH 1 3 BRANCH 1 19 ATOM 19 C LIG 1 -0.380 0.102 -1.414 0.00 0.00 +0.232 C BRANCH 19 20 ATOM 20 C LIG 1 -1.037 0.769 -0.205 0.00 0.00 +0.082 C BRANCH 20 21 ATOM 21 C LIG 1 -1.384 -0.233 0.897 0.00 0.00 +0.232 C BRANCH 21 22 ATOM 22 O LIG 1 -2.309 -1.220 0.440 0.00 0.00 -0.492 OA BRANCH 22 23 ATOM 23 C LIG 1 -3.648 -0.945 0.475 0.00 0.00 +0.121 A ATOM 24 C LIG 1 -4.238 0.242 0.911 0.00 0.00 +0.049 A ATOM 25 C LIG 1 -5.622 0.353 0.865 0.00 0.00 -0.040 A ATOM 26 C LIG 1 -6.456 1.511 1.315 0.00 0.00 +0.036 C ATOM 27 C LIG 1 -7.785 1.207 0.611 0.00 0.00 +0.013 C ATOM 28 C LIG 1 -7.885 -0.333 0.509 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -6.426 -0.697 0.404 0.00 0.00 -0.040 A ATOM 30 C LIG 1 -5.853 -1.885 -0.015 0.00 0.00 +0.008 A ATOM 31 C LIG 1 -4.460 -1.998 0.016 0.00 0.00 +0.046 A BRANCH 28 32 ATOM 32 C LIG 1 -8.742 -0.793 -0.663 0.00 0.00 +0.128 C BRANCH 32 33 ATOM 33 C LIG 1 -10.177 -0.412 -0.453 0.00 0.00 +0.305 C ATOM 34 O LIG 1 -10.732 0.579 -0.894 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 -10.839 -1.284 0.330 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 -11.747 -0.917 0.385 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 28 32 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 14