REMARK Name = BDB045544 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.887 0.098 2.732 0.00 0.00 +0.272 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.645 -0.406 2.003 0.00 0.00 +0.303 C BRANCH 2 3 ATOM 3 O LIG 1 -0.336 0.633 1.976 0.00 0.00 -0.390 OA BRANCH 3 6 ATOM 4 C LIG 1 -2.193 2.481 1.749 0.00 0.00 +0.071 C ATOM 5 C LIG 1 -2.423 1.053 1.288 0.00 0.00 +0.102 C ATOM 6 N LIG 1 -1.509 0.127 1.395 0.00 0.00 -0.088 NA BRANCH 5 7 ATOM 7 C LIG 1 -3.752 0.705 0.693 0.00 0.00 +0.088 A ATOM 8 N LIG 1 -4.689 1.681 0.666 0.00 0.00 -0.253 NA ATOM 9 C LIG 1 -5.892 1.362 0.129 0.00 0.00 +0.120 A ATOM 10 C LIG 1 -6.233 0.111 -0.389 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -5.235 -0.869 -0.341 0.00 0.00 +0.012 A ATOM 12 C LIG 1 -3.983 -0.575 0.204 0.00 0.00 +0.030 A BRANCH 10 13 ATOM 13 C LIG 1 -7.562 -0.161 -0.953 0.00 0.00 -0.016 A ATOM 14 C LIG 1 -8.731 0.135 -0.231 0.00 0.00 +0.008 A ATOM 15 C LIG 1 -9.995 -0.123 -0.769 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -10.113 -0.681 -2.039 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -8.968 -0.983 -2.771 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -7.704 -0.725 -2.233 0.00 0.00 +0.008 A ENDBRANCH 10 13 ENDBRANCH 5 7 ENDBRANCH 3 6 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 O LIG 1 2.581 1.094 1.974 0.00 0.00 -0.489 OA BRANCH 19 20 ATOM 20 C LIG 1 3.504 0.698 1.048 0.00 0.00 +0.121 A ATOM 21 C LIG 1 3.809 -0.614 0.688 0.00 0.00 +0.046 A ATOM 22 C LIG 1 4.781 -0.869 -0.287 0.00 0.00 +0.007 A ATOM 23 C LIG 1 5.457 0.183 -0.919 0.00 0.00 -0.042 A ATOM 24 C LIG 1 5.150 1.498 -0.552 0.00 0.00 +0.007 A ATOM 25 C LIG 1 4.179 1.748 0.421 0.00 0.00 +0.046 A BRANCH 23 26 ATOM 26 C LIG 1 6.516 -0.102 -1.959 0.00 0.00 +0.083 C BRANCH 26 27 ATOM 27 C LIG 1 7.856 -0.408 -1.369 0.00 0.00 +0.058 A ATOM 28 C LIG 1 8.440 -1.608 -1.251 0.00 0.00 +0.204 A ATOM 29 N LIG 1 9.681 -1.586 -0.698 0.00 0.00 -0.287 N ATOM 30 H LIG 1 10.264 -2.389 -0.528 0.00 0.00 +0.172 HD ATOM 31 C LIG 1 10.157 -0.343 -0.354 0.00 0.00 +0.291 A ATOM 32 O LIG 1 11.238 -0.093 0.149 0.00 0.00 -0.260 OA ATOM 33 S LIG 1 8.925 0.850 -0.777 0.00 0.00 -0.028 S BRANCH 28 34 ATOM 34 O LIG 1 7.902 -2.797 -1.627 0.00 0.00 -0.493 OA ATOM 35 H LIG 1 8.548 -3.489 -1.413 0.00 0.00 +0.294 HD ENDBRANCH 28 34 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 10