REMARK Name = BDB039014 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.647 2.735 -0.277 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.055 1.485 -0.299 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.599 1.438 -0.232 0.00 0.00 +0.148 C ATOM 4 C LIG 1 2.996 0.086 -0.519 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.798 -1.051 -0.772 0.00 0.00 -0.039 A ATOM 6 C LIG 1 3.211 -2.290 -1.058 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.823 -2.456 -1.071 0.00 0.00 +0.028 A ATOM 8 C LIG 1 1.034 -1.332 -0.796 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.331 -1.120 -0.707 0.00 0.00 -0.324 N ATOM 10 C LIG 1 -0.531 0.228 -0.455 0.00 0.00 +0.114 A ATOM 11 N LIG 1 0.623 0.847 -0.307 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 5.300 -0.912 -0.797 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.597 -0.088 -0.531 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.772 0.265 0.052 0.00 0.00 +0.116 C ATOM 15 O LIG 1 5.027 3.789 -0.354 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.873 0.908 -0.328 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -1.826 2.355 -0.867 0.00 0.00 +0.013 C ATOM 18 C LIG 1 -1.551 3.381 0.232 0.00 0.00 +0.028 C ATOM 19 C LIG 1 -2.622 3.352 1.334 0.00 0.00 +0.148 C ATOM 20 C LIG 1 -3.301 1.981 1.476 0.00 0.00 +0.028 C ATOM 21 C LIG 1 -2.346 0.843 1.137 0.00 0.00 +0.013 C BRANCH 19 22 ATOM 22 S LIG 1 -3.847 4.657 1.061 0.00 0.00 +0.030 S ATOM 23 O LIG 1 -3.241 5.951 1.267 0.00 0.00 -0.158 OA ATOM 24 O LIG 1 -4.646 4.358 -0.104 0.00 0.00 -0.158 OA BRANCH 22 25 ATOM 25 N LIG 1 -4.882 4.458 2.367 0.00 0.00 -0.208 NA ATOM 26 H LIG 1 -5.825 4.251 2.031 0.00 0.00 +0.144 HD ATOM 27 H LIG 1 -4.841 5.286 2.965 0.00 0.00 +0.144 HD ENDBRANCH 22 25 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 29 ATOM 28 C LIG 1 7.648 3.945 -0.145 0.00 0.00 +0.282 C ATOM 29 O LIG 1 7.003 2.671 -0.161 0.00 0.00 -0.454 OA ENDBRANCH 1 29 BRANCH 9 30 ATOM 30 C LIG 1 -1.377 -2.140 -0.831 0.00 0.00 +0.090 C ATOM 31 C LIG 1 -1.457 -2.685 -2.260 0.00 0.00 +0.031 C BRANCH 30 32 ATOM 32 C LIG 1 -1.235 -3.239 0.244 0.00 0.00 +0.060 C BRANCH 32 33 ATOM 33 C LIG 1 -2.492 -4.058 0.427 0.00 0.00 -0.045 A ATOM 34 C LIG 1 -3.551 -3.567 1.202 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -4.720 -4.315 1.357 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -4.840 -5.558 0.741 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -3.791 -6.057 -0.030 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -2.622 -5.311 -0.187 0.00 0.00 +0.004 A ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 9 30 TORSDOF 7