REMARK Name = BDB026819 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.104 -1.439 -0.455 0.00 0.00 +0.156 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.940 -2.687 -0.706 0.00 0.00 -0.023 A ATOM 3 C LIG 1 -2.622 -3.344 0.332 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -3.378 -4.489 0.073 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -3.453 -5.000 -1.220 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -2.764 -4.374 -2.256 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -2.009 -3.228 -2.001 0.00 0.00 +0.005 A ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 N LIG 1 0.220 -1.844 0.090 0.00 0.00 -0.303 NA ATOM 9 H LIG 1 0.078 -2.052 1.082 0.00 0.00 +0.123 HD BRANCH 8 10 ATOM 10 C LIG 1 1.215 -0.774 -0.037 0.00 0.00 +0.086 C BRANCH 10 11 ATOM 11 C LIG 1 2.541 -1.204 0.605 0.00 0.00 +0.050 C BRANCH 11 15 ATOM 12 C LIG 1 5.522 1.873 0.198 0.00 0.00 +0.105 A ATOM 13 C LIG 1 4.627 1.917 1.270 0.00 0.00 +0.029 A ATOM 14 C LIG 1 3.668 0.913 1.405 0.00 0.00 +0.005 A ATOM 15 C LIG 1 3.598 -0.132 0.471 0.00 0.00 -0.046 A ATOM 16 C LIG 1 4.492 -0.151 -0.609 0.00 0.00 +0.005 A ATOM 17 C LIG 1 5.455 0.850 -0.749 0.00 0.00 +0.029 A BRANCH 12 18 ATOM 18 S LIG 1 6.737 3.154 0.032 0.00 0.00 +0.056 S ATOM 19 O LIG 1 6.203 4.368 0.599 0.00 0.00 -0.153 OA ATOM 20 O LIG 1 7.289 3.095 -1.303 0.00 0.00 -0.153 OA BRANCH 18 21 ATOM 21 N LIG 1 7.956 2.593 1.050 0.00 0.00 -0.204 NA ATOM 22 H LIG 1 7.671 1.793 1.613 0.00 0.00 +0.144 HD ATOM 23 H LIG 1 8.785 2.389 0.489 0.00 0.00 +0.144 HD ENDBRANCH 18 21 ENDBRANCH 12 18 ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 1 24 ATOM 24 C LIG 1 -1.818 -0.445 0.506 0.00 0.00 +0.186 C ATOM 25 O LIG 1 -1.494 -0.388 1.698 0.00 0.00 -0.290 OA BRANCH 24 26 ATOM 26 C LIG 1 -2.884 0.417 -0.026 0.00 0.00 +0.044 A ATOM 27 C LIG 1 -3.615 1.429 0.686 0.00 0.00 +0.010 A ATOM 28 C LIG 1 -4.532 1.993 -0.203 0.00 0.00 +0.049 A ATOM 29 C LIG 1 -5.415 3.019 0.162 0.00 0.00 +0.046 A ATOM 30 C LIG 1 -5.355 3.482 1.479 0.00 0.00 +0.043 A ATOM 31 C LIG 1 -4.455 2.947 2.394 0.00 0.00 +0.021 A ATOM 32 CL LIG 1 -6.420 4.743 1.975 0.00 0.00 -0.083 Cl ATOM 33 N LIG 1 -4.375 1.353 -1.408 0.00 0.00 -0.360 N ATOM 34 H LIG 1 -4.918 1.552 -2.238 0.00 0.00 +0.165 HD ATOM 35 C LIG 1 -3.582 1.921 2.010 0.00 0.00 +0.012 A ATOM 36 C LIG 1 -3.388 0.408 -1.316 0.00 0.00 +0.095 A ENDBRANCH 24 26 ENDBRANCH 1 24 TORSDOF 9