REMARK Name = BDB048697 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.235 3.158 0.018 0.00 0.00 -0.281 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.310 4.103 -0.945 0.00 0.00 +0.291 A ATOM 3 O LIG 1 -0.176 4.347 -1.677 0.00 0.00 -0.424 OA ATOM 4 C LIG 1 -0.543 5.327 -2.549 0.00 0.00 +0.157 A ATOM 5 C LIG 1 -1.870 5.630 -2.306 0.00 0.00 +0.111 A ATOM 6 C LIG 1 -2.492 6.619 -3.079 0.00 0.00 +0.031 A ATOM 7 C LIG 1 -1.731 7.261 -4.069 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -0.388 6.924 -4.281 0.00 0.00 +0.004 A ATOM 9 C LIG 1 0.246 5.936 -3.517 0.00 0.00 +0.048 A ATOM 10 N LIG 1 -2.344 4.847 -1.286 0.00 0.00 -0.195 NA ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -2.423 2.854 0.807 0.00 0.00 +0.144 C BRANCH 11 14 ATOM 12 C LIG 1 -3.323 -0.844 0.438 0.00 0.00 +0.122 A ATOM 13 C LIG 1 -2.793 0.351 0.932 0.00 0.00 +0.050 A ATOM 14 C LIG 1 -3.091 1.583 0.330 0.00 0.00 -0.027 A ATOM 15 C LIG 1 -3.965 1.605 -0.762 0.00 0.00 +0.005 A ATOM 16 C LIG 1 -4.526 0.420 -1.236 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -4.206 -0.803 -0.640 0.00 0.00 +0.046 A BRANCH 12 18 ATOM 18 O LIG 1 -2.887 -1.963 1.092 0.00 0.00 -0.478 OA BRANCH 18 19 ATOM 19 C LIG 1 -3.136 -3.234 0.502 0.00 0.00 +0.281 C BRANCH 19 21 ATOM 20 C LIG 1 -1.299 -4.247 1.992 0.00 0.00 +0.008 C ATOM 21 C LIG 1 -2.747 -4.321 1.519 0.00 0.00 +0.053 C ENDBRANCH 19 21 BRANCH 19 22 ATOM 22 C LIG 1 -2.430 -3.510 -0.829 0.00 0.00 +0.346 C ATOM 23 O LIG 1 -2.856 -4.228 -1.721 0.00 0.00 -0.247 OA BRANCH 22 24 ATOM 24 O LIG 1 -1.230 -2.909 -0.967 0.00 0.00 -0.478 OA ATOM 25 H LIG 1 -0.939 -3.178 -1.863 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 11 14 ENDBRANCH 1 11 BRANCH 1 26 ATOM 26 C LIG 1 -0.046 2.324 0.174 0.00 0.00 +0.113 C BRANCH 26 27 ATOM 27 C LIG 1 0.091 1.309 -0.968 0.00 0.00 +0.060 C BRANCH 27 28 ATOM 28 C LIG 1 0.728 0.006 -0.496 0.00 0.00 +0.230 C BRANCH 28 29 ATOM 29 O LIG 1 2.033 0.281 0.012 0.00 0.00 -0.492 OA BRANCH 29 30 ATOM 30 C LIG 1 2.764 -0.791 0.446 0.00 0.00 +0.121 A ATOM 31 C LIG 1 2.300 -2.103 0.573 0.00 0.00 +0.047 A ATOM 32 C LIG 1 3.157 -3.112 1.027 0.00 0.00 +0.033 A ATOM 33 C LIG 1 4.478 -2.799 1.355 0.00 0.00 +0.117 A ATOM 34 C LIG 1 4.951 -1.490 1.240 0.00 0.00 +0.033 A ATOM 35 C LIG 1 4.088 -0.491 0.787 0.00 0.00 +0.047 A BRANCH 33 36 ATOM 36 S LIG 1 5.585 -4.065 1.927 0.00 0.00 +0.112 S ATOM 37 O LIG 1 4.803 -5.262 2.172 0.00 0.00 -0.142 OA ATOM 38 O LIG 1 6.713 -4.079 1.018 0.00 0.00 -0.142 OA BRANCH 36 39 ATOM 39 O LIG 1 6.093 -3.503 3.369 0.00 0.00 -0.238 OA ATOM 40 C LIG 1 7.067 -4.271 4.051 0.00 0.00 +0.230 C ENDBRANCH 36 39 ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 15