REMARK Name = BDB013451 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.909 -2.003 0.026 0.00 0.00 -0.039 A ATOM 2 C LIG 1 0.971 -1.487 -0.892 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -0.393 -1.846 -0.868 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -0.828 -2.785 0.086 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -2.262 -3.221 0.189 0.00 0.00 +0.044 C ATOM 6 C LIG 1 0.101 -3.309 0.995 0.00 0.00 +0.004 A ATOM 7 C LIG 1 1.446 -2.929 0.963 0.00 0.00 +0.004 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 3.373 -1.560 -0.084 0.00 0.00 +0.060 C BRANCH 8 11 ATOM 9 C LIG 1 4.801 1.870 -1.053 0.00 0.00 +0.120 A ATOM 10 C LIG 1 4.569 0.492 -0.986 0.00 0.00 +0.050 A ATOM 11 C LIG 1 3.583 -0.045 -0.140 0.00 0.00 -0.036 A ATOM 12 C LIG 1 2.836 0.837 0.654 0.00 0.00 +0.004 A ATOM 13 C LIG 1 3.060 2.212 0.589 0.00 0.00 +0.004 A ATOM 14 C LIG 1 4.041 2.728 -0.260 0.00 0.00 +0.045 A BRANCH 9 16 ATOM 15 C LIG 1 6.073 3.631 -2.015 0.00 0.00 +0.277 C ATOM 16 O LIG 1 5.785 2.241 -1.929 0.00 0.00 -0.495 OA ENDBRANCH 9 16 ENDBRANCH 8 11 BRANCH 8 17 ATOM 17 C LIG 1 4.406 -2.217 0.854 0.00 0.00 +0.133 C BRANCH 17 18 ATOM 18 C LIG 1 4.552 -1.587 2.212 0.00 0.00 +0.306 C ATOM 19 O LIG 1 5.592 -1.154 2.686 0.00 0.00 -0.251 OA BRANCH 18 20 ATOM 20 O LIG 1 3.432 -1.594 2.953 0.00 0.00 -0.481 OA ATOM 21 H LIG 1 3.700 -1.147 3.783 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 8 17 ENDBRANCH 1 8 BRANCH 3 22 ATOM 22 C LIG 1 -1.321 -1.212 -1.885 0.00 0.00 +0.145 C BRANCH 22 23 ATOM 23 N LIG 1 -2.428 -0.426 -1.281 0.00 0.00 -0.169 NA ATOM 24 S LIG 1 -2.057 1.194 -0.947 0.00 0.00 +0.065 S ATOM 25 O LIG 1 -2.464 1.983 -2.091 0.00 0.00 -0.153 OA ATOM 26 O LIG 1 -0.697 1.262 -0.456 0.00 0.00 -0.153 OA ATOM 27 C LIG 1 -3.106 1.641 0.412 0.00 0.00 +0.147 A ATOM 28 C LIG 1 -4.316 1.011 0.707 0.00 0.00 +0.147 A ATOM 29 C LIG 1 -4.999 1.369 1.878 0.00 0.00 +0.047 A ATOM 30 C LIG 1 -4.507 2.361 2.727 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -3.311 3.001 2.421 0.00 0.00 +0.002 A ATOM 32 O LIG 1 -4.946 0.028 -0.002 0.00 0.00 -0.486 OA ATOM 33 C LIG 1 -4.883 0.176 -1.423 0.00 0.00 +0.186 C ATOM 34 C LIG 1 -6.213 -0.327 -1.984 0.00 0.00 +0.053 C ATOM 35 C LIG 1 -2.608 2.638 1.273 0.00 0.00 +0.032 A ATOM 36 C LIG 1 -3.729 -0.670 -1.972 0.00 0.00 +0.154 C ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 8