REMARK Name = BDB052580 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.769 0.060 -0.105 0.00 0.00 +0.221 A ATOM 2 N LIG 1 0.055 -0.886 0.510 0.00 0.00 -0.207 NA ATOM 3 C LIG 1 -1.214 -0.604 0.875 0.00 0.00 +0.118 A ATOM 4 C LIG 1 -1.789 0.626 0.637 0.00 0.00 +0.130 A ATOM 5 C LIG 1 -0.990 1.578 0.029 0.00 0.00 +0.139 A ATOM 6 N LIG 1 0.268 1.279 -0.352 0.00 0.00 -0.199 NA ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -3.151 0.968 1.037 0.00 0.00 +0.343 C ATOM 8 O LIG 1 -3.461 1.911 1.742 0.00 0.00 -0.245 OA BRANCH 7 9 ATOM 9 O LIG 1 -4.064 0.166 0.463 0.00 0.00 -0.477 OA ATOM 10 H LIG 1 -4.928 0.505 0.777 0.00 0.00 +0.295 HD ENDBRANCH 7 9 ENDBRANCH 4 7 BRANCH 5 11 ATOM 11 N LIG 1 -1.501 2.850 -0.291 0.00 0.00 -0.324 N ATOM 12 H LIG 1 -2.031 3.230 0.495 0.00 0.00 +0.148 HD BRANCH 11 13 ATOM 13 C LIG 1 -0.519 3.807 -0.785 0.00 0.00 +0.138 C BRANCH 13 14 ATOM 14 C LIG 1 -1.200 5.139 -1.002 0.00 0.00 -0.030 A ATOM 15 C LIG 1 -1.018 6.194 -0.097 0.00 0.00 +0.005 A ATOM 16 C LIG 1 -1.660 7.417 -0.298 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -2.495 7.596 -1.399 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -2.692 6.551 -2.300 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -2.051 5.328 -2.102 0.00 0.00 +0.005 A ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 5 11 BRANCH 1 20 ATOM 20 N LIG 1 2.059 -0.224 -0.501 0.00 0.00 -0.300 N BRANCH 20 21 ATOM 21 C LIG 1 2.739 -1.407 0.017 0.00 0.00 +0.108 C BRANCH 21 22 ATOM 22 C LIG 1 3.612 -1.095 1.241 0.00 0.00 +0.019 C BRANCH 22 24 ATOM 23 C LIG 1 2.167 -2.042 3.116 0.00 0.00 +0.004 C ATOM 24 C LIG 1 2.856 -0.813 2.542 0.00 0.00 -0.002 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 BRANCH 20 25 ATOM 25 C LIG 1 2.826 0.788 -1.222 0.00 0.00 +0.108 C BRANCH 25 26 ATOM 26 C LIG 1 2.414 0.888 -2.696 0.00 0.00 +0.019 C BRANCH 26 27 ATOM 27 C LIG 1 2.663 -0.376 -3.525 0.00 0.00 -0.002 C ATOM 28 C LIG 1 4.138 -0.703 -3.701 0.00 0.00 +0.004 C ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 20 25 ENDBRANCH 1 20 BRANCH 3 29 ATOM 29 S LIG 1 -2.036 -1.904 1.792 0.00 0.00 -0.100 S BRANCH 29 30 ATOM 30 C LIG 1 -1.414 -3.352 0.880 0.00 0.00 +0.111 C BRANCH 30 31 ATOM 31 C LIG 1 -2.069 -4.623 1.360 0.00 0.00 -0.037 A ATOM 32 C LIG 1 -1.519 -5.347 2.429 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -2.131 -6.518 2.880 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -3.299 -6.974 2.272 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -3.860 -6.259 1.216 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -3.250 -5.087 0.763 0.00 0.00 +0.004 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 3 29 TORSDOF 15