REMARK Name = BDB050656 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.898 -0.936 1.056 0.00 0.00 +0.192 A ATOM 2 N LIG 1 0.395 -1.263 0.913 0.00 0.00 -0.207 NA ATOM 3 C LIG 1 0.707 -2.531 0.600 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.277 -3.475 0.412 0.00 0.00 +0.084 A ATOM 5 C LIG 1 -1.564 -3.035 0.581 0.00 0.00 +0.135 A ATOM 6 CL LIG 1 -2.889 -4.105 0.374 0.00 0.00 -0.062 Cl ATOM 7 N LIG 1 -1.914 -1.786 0.905 0.00 0.00 -0.210 NA ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 2.050 -2.937 0.416 0.00 0.00 -0.299 N ATOM 9 H LIG 1 2.225 -3.807 0.907 0.00 0.00 +0.154 HD BRANCH 8 10 ATOM 10 C LIG 1 3.218 -2.145 0.343 0.00 0.00 +0.032 A ATOM 11 C LIG 1 4.462 -2.751 0.571 0.00 0.00 +0.024 A ATOM 12 C LIG 1 5.656 -2.028 0.455 0.00 0.00 +0.010 A ATOM 13 C LIG 1 5.650 -0.677 0.082 0.00 0.00 -0.018 A ATOM 14 C LIG 1 4.409 -0.082 -0.181 0.00 0.00 +0.010 A ATOM 15 C LIG 1 3.216 -0.808 -0.064 0.00 0.00 +0.024 A BRANCH 13 16 ATOM 16 C LIG 1 6.903 0.085 -0.042 0.00 0.00 -0.018 A ATOM 17 C LIG 1 7.214 0.780 -1.222 0.00 0.00 +0.010 A ATOM 18 C LIG 1 8.405 1.505 -1.342 0.00 0.00 +0.019 A ATOM 19 C LIG 1 9.309 1.548 -0.278 0.00 0.00 +0.052 A ATOM 20 C LIG 1 9.015 0.864 0.904 0.00 0.00 +0.019 A ATOM 21 C LIG 1 7.824 0.140 1.018 0.00 0.00 +0.010 A BRANCH 19 22 ATOM 22 C LIG 1 10.530 2.288 -0.399 0.00 0.00 +0.099 C ATOM 23 N LIG 1 11.520 2.886 -0.496 0.00 0.00 -0.191 NA ENDBRANCH 19 22 ENDBRANCH 13 16 ENDBRANCH 8 10 ENDBRANCH 3 8 BRANCH 1 24 ATOM 24 S LIG 1 -1.232 0.754 1.473 0.00 0.00 -0.071 S BRANCH 24 25 ATOM 25 C LIG 1 -3.061 0.806 1.296 0.00 0.00 +0.162 C BRANCH 25 26 ATOM 26 C LIG 1 -3.543 2.020 2.073 0.00 0.00 +0.318 C ATOM 27 O LIG 1 -3.715 3.152 1.649 0.00 0.00 -0.250 OA BRANCH 26 28 ATOM 28 O LIG 1 -3.779 1.748 3.376 0.00 0.00 -0.480 OA ATOM 29 H LIG 1 -4.037 2.614 3.755 0.00 0.00 +0.295 HD ENDBRANCH 26 28 ENDBRANCH 25 26 BRANCH 25 30 ATOM 30 C LIG 1 -3.463 0.904 -0.185 0.00 0.00 +0.026 C BRANCH 30 31 ATOM 31 C LIG 1 -4.973 0.706 -0.379 0.00 0.00 +0.002 C BRANCH 31 32 ATOM 32 C LIG 1 -5.354 0.784 -1.860 0.00 0.00 +0.000 C BRANCH 32 33 ATOM 33 C LIG 1 -6.831 0.478 -2.125 0.00 0.00 -0.000 C BRANCH 33 35 ATOM 34 C LIG 1 -9.226 1.233 -1.922 0.00 0.00 +0.004 C ATOM 35 C LIG 1 -7.783 1.518 -1.534 0.00 0.00 -0.003 C ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 25 30 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 13