REMARK Name = BDB033794 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.621 -2.014 0.262 0.00 0.00 +0.032 A ATOM 2 C LIG 1 -1.766 -0.644 0.217 0.00 0.00 +0.223 A ATOM 3 N LIG 1 -0.737 0.223 0.172 0.00 0.00 -0.179 NA ATOM 4 C LIG 1 0.501 -0.293 0.178 0.00 0.00 +0.223 A ATOM 5 N LIG 1 0.746 -1.608 0.233 0.00 0.00 -0.222 NA ATOM 6 C LIG 1 -0.313 -2.438 0.275 0.00 0.00 +0.123 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -3.286 -3.157 1.742 0.00 0.00 +0.009 C ATOM 8 C LIG 1 -2.766 -2.976 0.323 0.00 0.00 +0.038 C ENDBRANCH 1 8 BRANCH 4 9 ATOM 9 N LIG 1 1.526 0.649 0.138 0.00 0.00 -0.284 N ATOM 10 H LIG 1 1.117 1.571 0.099 0.00 0.00 +0.155 HD BRANCH 9 11 ATOM 11 C LIG 1 2.919 0.567 0.051 0.00 0.00 +0.034 A ATOM 12 C LIG 1 3.625 -0.638 -0.055 0.00 0.00 +0.025 A ATOM 13 C LIG 1 5.023 -0.660 -0.114 0.00 0.00 +0.030 A ATOM 14 C LIG 1 5.734 0.538 -0.050 0.00 0.00 +0.105 A ATOM 15 C LIG 1 5.061 1.754 0.051 0.00 0.00 +0.030 A ATOM 16 C LIG 1 3.663 1.759 0.106 0.00 0.00 +0.025 A BRANCH 14 17 ATOM 17 S LIG 1 7.503 0.502 -0.120 0.00 0.00 +0.056 S ATOM 18 O LIG 1 7.984 1.849 -0.327 0.00 0.00 -0.153 OA ATOM 19 O LIG 1 7.907 -0.604 -0.953 0.00 0.00 -0.153 OA BRANCH 17 20 ATOM 20 N LIG 1 7.894 0.126 1.475 0.00 0.00 -0.204 NA ATOM 21 H LIG 1 8.398 0.914 1.885 0.00 0.00 +0.144 HD ATOM 22 H LIG 1 7.086 -0.142 2.035 0.00 0.00 +0.144 HD ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 9 11 ENDBRANCH 4 9 BRANCH 2 23 ATOM 23 O LIG 1 -3.058 -0.153 0.211 0.00 0.00 -0.470 OA BRANCH 23 24 ATOM 24 C LIG 1 -3.165 1.279 0.180 0.00 0.00 +0.203 C ATOM 25 C LIG 1 -4.607 1.654 0.552 0.00 0.00 +0.155 C ATOM 26 C LIG 1 -5.413 1.296 -0.692 0.00 0.00 +0.035 C ATOM 27 C LIG 1 -4.455 1.508 -1.864 0.00 0.00 +0.006 C ATOM 28 C LIG 1 -3.082 1.806 -1.253 0.00 0.00 +0.047 C BRANCH 25 29 ATOM 29 O LIG 1 -5.079 0.957 1.694 0.00 0.00 -0.388 OA ATOM 30 H LIG 1 -4.776 0.036 1.599 0.00 0.00 +0.210 HD ENDBRANCH 25 29 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 8