REMARK Name = BDB002634 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.335 -0.457 -1.871 0.00 0.00 +0.100 C ATOM 2 C LIG 1 -0.876 0.946 -2.166 0.00 0.00 +0.032 C ATOM 3 C LIG 1 -2.379 0.933 -2.401 0.00 0.00 +0.110 C ATOM 4 N LIG 1 -3.120 0.407 -1.219 0.00 0.00 -0.176 NA ATOM 5 C LIG 1 -2.342 -0.526 -0.357 0.00 0.00 +0.110 C ATOM 6 C LIG 1 -1.393 -1.355 -1.215 0.00 0.00 +0.032 C ENDROOT BRANCH 4 7 ATOM 7 S LIG 1 -4.053 1.582 -0.389 0.00 0.00 +0.064 S ATOM 8 O LIG 1 -4.843 2.317 -1.355 0.00 0.00 -0.153 OA ATOM 9 O LIG 1 -3.105 2.283 0.448 0.00 0.00 -0.153 OA BRANCH 7 10 ATOM 10 C LIG 1 -5.185 0.620 0.576 0.00 0.00 +0.142 A ATOM 11 C LIG 1 -6.024 -0.304 -0.077 0.00 0.00 +0.069 A ATOM 12 CL LIG 1 -6.054 -0.573 -1.788 0.00 0.00 -0.081 Cl ATOM 13 C LIG 1 -6.923 -1.089 0.659 0.00 0.00 +0.022 A ATOM 14 C LIG 1 -7.009 -0.960 2.038 0.00 0.00 +0.003 A ATOM 15 C LIG 1 -6.200 -0.034 2.686 0.00 0.00 +0.022 A ATOM 16 C LIG 1 -5.294 0.763 1.967 0.00 0.00 +0.069 A ATOM 17 CL LIG 1 -4.414 1.888 2.937 0.00 0.00 -0.081 Cl ENDBRANCH 7 10 ENDBRANCH 4 7 BRANCH 1 18 ATOM 18 C LIG 1 0.896 -0.342 -0.992 0.00 0.00 +0.311 C ATOM 19 O LIG 1 0.933 -0.607 0.202 0.00 0.00 -0.251 OA BRANCH 18 20 ATOM 20 O LIG 1 1.949 0.113 -1.728 0.00 0.00 -0.455 OA BRANCH 20 21 ATOM 21 C LIG 1 3.188 0.165 -1.009 0.00 0.00 +0.328 C BRANCH 21 24 ATOM 22 N LIG 1 4.918 -1.394 -0.049 0.00 0.00 -0.265 N ATOM 23 H LIG 1 5.200 -2.359 0.056 0.00 0.00 +0.156 HD ATOM 24 C LIG 1 3.790 -1.228 -0.800 0.00 0.00 +0.256 C ATOM 25 O LIG 1 3.284 -2.238 -1.304 0.00 0.00 -0.272 OA BRANCH 22 30 ATOM 26 C LIG 1 8.492 0.930 2.515 0.00 0.00 +0.089 C ATOM 27 C LIG 1 7.347 0.486 1.702 0.00 0.00 +0.136 A ATOM 28 O LIG 1 6.558 1.462 1.184 0.00 0.00 -0.358 OA ATOM 29 N LIG 1 5.537 0.886 0.454 0.00 0.00 -0.063 NA ATOM 30 C LIG 1 5.711 -0.435 0.540 0.00 0.00 +0.168 A ATOM 31 C LIG 1 6.854 -0.737 1.320 0.00 0.00 +0.091 A ENDBRANCH 22 30 ENDBRANCH 21 24 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 1 18 TORSDOF 7