REMARK Name = BDB005890 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.353 0.562 0.461 0.00 0.00 +0.130 A ATOM 2 N LIG 1 2.744 1.766 0.602 0.00 0.00 -0.240 NA ATOM 3 C LIG 1 1.413 1.854 0.860 0.00 0.00 +0.099 A ATOM 4 C LIG 1 0.678 0.666 0.928 0.00 0.00 +0.096 A ATOM 5 C LIG 1 1.315 -0.568 0.806 0.00 0.00 +0.095 A ATOM 6 N LIG 1 0.437 -1.603 0.955 0.00 0.00 -0.214 NA ATOM 7 C LIG 1 -0.733 -1.054 1.172 0.00 0.00 +0.200 A ATOM 8 N LIG 1 -0.657 0.325 1.065 0.00 0.00 -0.310 N ATOM 9 C LIG 1 2.687 -0.646 0.569 0.00 0.00 +0.063 A ENDROOT BRANCH 7 10 ATOM 10 N LIG 1 -1.911 -1.700 1.393 0.00 0.00 -0.293 N ATOM 11 C LIG 1 -1.978 -3.086 0.882 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.262 -3.751 1.396 0.00 0.00 +0.139 C ATOM 13 C LIG 1 -3.341 -5.010 0.551 0.00 0.00 +0.033 C ATOM 14 C LIG 1 -2.824 -4.570 -0.824 0.00 0.00 +0.004 C ATOM 15 O LIG 1 -3.220 -4.005 2.798 0.00 0.00 -0.373 OA ATOM 16 C LIG 1 -2.478 -2.982 3.495 0.00 0.00 +0.179 C ATOM 17 C LIG 1 -2.157 -3.200 -0.625 0.00 0.00 +0.025 C ATOM 18 C LIG 1 -2.457 -1.608 2.782 0.00 0.00 +0.136 C ENDBRANCH 7 10 BRANCH 3 19 ATOM 19 C LIG 1 0.898 3.196 1.061 0.00 0.00 +0.022 A ATOM 20 C LIG 1 0.882 4.136 0.023 0.00 0.00 +0.033 A ATOM 21 C LIG 1 0.376 5.412 0.251 0.00 0.00 +0.060 A ATOM 22 CL LIG 1 0.318 6.567 -1.016 0.00 0.00 -0.082 Cl ATOM 23 C LIG 1 -0.096 5.720 1.518 0.00 0.00 +0.130 A ATOM 24 N LIG 1 -0.086 4.849 2.555 0.00 0.00 -0.261 NA ATOM 25 C LIG 1 0.431 3.622 2.306 0.00 0.00 +0.120 A ENDBRANCH 3 19 BRANCH 1 28 ATOM 26 N LIG 1 5.361 -0.567 -0.401 0.00 0.00 -0.170 N ATOM 27 H LIG 1 4.764 -1.062 -1.056 0.00 0.00 +0.178 HD ATOM 28 C LIG 1 4.828 0.613 0.168 0.00 0.00 +0.282 C ATOM 29 O LIG 1 5.497 1.601 0.421 0.00 0.00 -0.267 OA BRANCH 26 30 ATOM 30 S LIG 1 6.928 -0.648 -0.937 0.00 0.00 +0.114 S ATOM 31 O LIG 1 7.858 -0.169 0.052 0.00 0.00 -0.138 OA ATOM 32 O LIG 1 6.927 -0.204 -2.310 0.00 0.00 -0.138 OA BRANCH 30 34 ATOM 33 C LIG 1 7.108 -2.974 0.388 0.00 0.00 +0.132 C ATOM 34 N LIG 1 7.055 -2.350 -0.957 0.00 0.00 -0.170 NA ATOM 35 C LIG 1 8.172 -2.830 -1.807 0.00 0.00 +0.132 C ENDBRANCH 30 34 ENDBRANCH 26 30 ENDBRANCH 1 28 BRANCH 8 36 ATOM 36 C LIG 1 -1.816 1.202 0.999 0.00 0.00 +0.128 C BRANCH 36 37 ATOM 37 C LIG 1 -2.630 1.091 -0.307 0.00 0.00 +0.009 C ATOM 38 C LIG 1 -1.887 1.672 -1.529 0.00 0.00 +0.005 C ATOM 39 C LIG 1 -2.299 3.111 -1.828 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -3.801 3.231 -2.142 0.00 0.00 -0.014 C ATOM 41 C LIG 1 -4.063 3.196 -3.648 0.00 0.00 +0.007 C ATOM 42 C LIG 1 -4.638 2.153 -1.432 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -4.010 1.751 -0.104 0.00 0.00 +0.005 C ENDBRANCH 36 37 ENDBRANCH 8 36 TORSDOF 7