REMARK Name = BDB061563 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.951 0.148 0.466 0.00 0.00 +0.095 A ATOM 2 C LIG 1 -0.818 1.142 -0.494 0.00 0.00 +0.118 A ATOM 3 C LIG 1 0.150 2.113 -0.260 0.00 0.00 +0.145 A ATOM 4 N LIG 1 0.906 2.086 0.853 0.00 0.00 -0.205 NA ATOM 5 C LIG 1 0.719 1.088 1.722 0.00 0.00 +0.191 A ATOM 6 N LIG 1 -0.196 0.122 1.587 0.00 0.00 -0.220 NA ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -2.794 -2.923 -0.776 0.00 0.00 +0.166 A ATOM 8 C LIG 1 -3.712 -3.126 0.262 0.00 0.00 +0.204 A ATOM 9 C LIG 1 -3.763 -2.237 1.349 0.00 0.00 +0.166 A ATOM 10 C LIG 1 -2.855 -1.173 1.399 0.00 0.00 +0.059 A ATOM 11 C LIG 1 -1.905 -0.971 0.378 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -1.877 -1.874 -0.696 0.00 0.00 +0.059 A BRANCH 7 14 ATOM 13 C LIG 1 -3.899 -3.941 -2.567 0.00 0.00 +0.277 C ATOM 14 O LIG 1 -2.667 -3.730 -1.877 0.00 0.00 -0.491 OA ENDBRANCH 7 14 BRANCH 8 15 ATOM 15 O LIG 1 -4.591 -4.181 0.210 0.00 0.00 -0.488 OA ATOM 16 C LIG 1 -4.032 -5.308 0.886 0.00 0.00 +0.277 C ENDBRANCH 8 15 BRANCH 9 17 ATOM 17 O LIG 1 -4.711 -2.502 2.303 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 -4.835 -1.585 3.381 0.00 0.00 +0.277 C ENDBRANCH 9 17 ENDBRANCH 1 11 BRANCH 2 19 ATOM 19 C LIG 1 -1.645 1.192 -1.655 0.00 0.00 +0.105 C ATOM 20 N LIG 1 -2.321 1.273 -2.594 0.00 0.00 -0.191 NA ENDBRANCH 2 19 BRANCH 3 21 ATOM 21 N LIG 1 0.374 3.135 -1.217 0.00 0.00 -0.298 N ATOM 22 H LIG 1 -0.493 3.593 -1.486 0.00 0.00 +0.154 HD BRANCH 21 23 ATOM 23 C LIG 1 1.490 3.995 -1.341 0.00 0.00 +0.034 A ATOM 24 C LIG 1 2.773 3.641 -0.904 0.00 0.00 +0.047 A ATOM 25 C LIG 1 3.860 4.500 -1.095 0.00 0.00 +0.084 A ATOM 26 CL LIG 1 5.413 4.011 -0.519 0.00 0.00 -0.080 Cl ATOM 27 C LIG 1 3.680 5.721 -1.749 0.00 0.00 +0.135 A ATOM 28 C LIG 1 2.419 6.078 -2.219 0.00 0.00 +0.049 A ATOM 29 C LIG 1 1.336 5.212 -2.024 0.00 0.00 +0.027 A BRANCH 27 30 ATOM 30 O LIG 1 4.741 6.561 -1.940 0.00 0.00 -0.505 OA ATOM 31 H LIG 1 4.440 7.364 -2.395 0.00 0.00 +0.292 HD ENDBRANCH 27 30 ENDBRANCH 21 23 ENDBRANCH 3 21 BRANCH 5 32 ATOM 32 S LIG 1 1.789 1.031 3.127 0.00 0.00 -0.081 S BRANCH 32 33 ATOM 33 C LIG 1 2.588 -0.568 2.790 0.00 0.00 +0.112 C BRANCH 33 34 ATOM 34 C LIG 1 3.262 -0.643 1.440 0.00 0.00 -0.037 A ATOM 35 C LIG 1 4.393 0.136 1.155 0.00 0.00 +0.004 A ATOM 36 C LIG 1 4.991 0.082 -0.105 0.00 0.00 +0.000 A ATOM 37 C LIG 1 4.468 -0.750 -1.092 0.00 0.00 +0.000 A ATOM 38 C LIG 1 3.350 -1.535 -0.820 0.00 0.00 +0.000 A ATOM 39 C LIG 1 2.751 -1.485 0.439 0.00 0.00 +0.004 A ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 11