REMARK Name = BDB054609 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.325 2.475 0.186 0.00 0.00 +0.018 A ATOM 2 C LIG 1 -1.449 1.941 0.843 0.00 0.00 +0.141 A ATOM 3 C LIG 1 -2.656 2.647 0.869 0.00 0.00 +0.092 A ATOM 4 C LIG 1 -2.779 3.870 0.207 0.00 0.00 +0.124 A ATOM 5 C LIG 1 -1.680 4.389 -0.476 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -0.463 3.695 -0.487 0.00 0.00 +0.015 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 1.638 1.400 1.219 0.00 0.00 +0.069 C ATOM 8 C LIG 1 0.977 1.797 0.121 0.00 0.00 +0.016 C BRANCH 7 11 ATOM 9 N LIG 1 3.613 0.608 0.038 0.00 0.00 -0.186 N ATOM 10 H LIG 1 3.442 1.328 -0.656 0.00 0.00 +0.176 HD ATOM 11 C LIG 1 2.857 0.558 1.210 0.00 0.00 +0.256 C ATOM 12 O LIG 1 3.109 -0.150 2.172 0.00 0.00 -0.269 OA BRANCH 9 13 ATOM 13 S LIG 1 5.034 -0.193 -0.245 0.00 0.00 +0.045 S ATOM 14 O LIG 1 5.774 -0.364 0.981 0.00 0.00 -0.155 OA ATOM 15 O LIG 1 5.629 0.529 -1.354 0.00 0.00 -0.155 OA BRANCH 13 16 ATOM 16 C LIG 1 4.516 -1.783 -0.888 0.00 0.00 +0.189 C BRANCH 16 17 ATOM 17 C LIG 1 3.552 -2.594 -0.033 0.00 0.00 +0.024 C BRANCH 17 18 ATOM 18 C LIG 1 4.199 -3.209 1.210 0.00 0.00 +0.001 C BRANCH 18 20 ATOM 19 C LIG 1 2.717 -5.284 1.365 0.00 0.00 +0.004 C ATOM 20 C LIG 1 3.219 -4.027 2.058 0.00 0.00 -0.003 C ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 9 13 ENDBRANCH 7 11 ENDBRANCH 1 8 BRANCH 2 21 ATOM 21 O LIG 1 -1.415 0.770 1.567 0.00 0.00 -0.437 OA BRANCH 21 22 ATOM 22 C LIG 1 -1.190 -0.414 0.866 0.00 0.00 +0.224 A ATOM 23 C LIG 1 -0.805 -1.523 1.617 0.00 0.00 +0.013 A ATOM 24 C LIG 1 -0.652 -1.448 3.106 0.00 0.00 +0.049 C ATOM 25 C LIG 1 -0.567 -2.720 0.931 0.00 0.00 +0.033 A ATOM 26 C LIG 1 -0.704 -2.779 -0.458 0.00 0.00 +0.052 A ATOM 27 C LIG 1 -1.103 -1.613 -1.106 0.00 0.00 +0.138 A ATOM 28 N LIG 1 -1.351 -0.438 -0.476 0.00 0.00 -0.219 NA BRANCH 26 29 ATOM 29 N LIG 1 -0.431 -4.009 -1.091 0.00 0.00 -0.284 N ATOM 30 H LIG 1 -0.170 -4.779 -0.487 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -0.447 -4.258 -2.450 0.00 0.00 +0.214 C ATOM 32 O LIG 1 -0.677 -3.442 -3.334 0.00 0.00 -0.276 OA ATOM 33 C LIG 1 -0.106 -5.691 -2.774 0.00 0.00 +0.109 C ENDBRANCH 26 29 ENDBRANCH 21 22 ENDBRANCH 2 21 BRANCH 4 34 ATOM 34 O LIG 1 -4.014 4.450 0.303 0.00 0.00 -0.490 OA BRANCH 34 35 ATOM 35 C LIG 1 -4.189 5.717 -0.330 0.00 0.00 +0.257 C BRANCH 35 36 ATOM 36 C LIG 1 -5.615 6.199 -0.063 0.00 0.00 +0.200 C BRANCH 36 37 ATOM 37 O LIG 1 -5.849 7.499 -0.606 0.00 0.00 -0.380 OA ATOM 38 C LIG 1 -6.203 7.469 -1.983 0.00 0.00 +0.194 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 14