REMARK Name = BDB026818 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.136 -1.135 0.013 0.00 0.00 +0.156 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.112 -2.286 0.232 0.00 0.00 -0.023 A ATOM 3 C LIG 1 -2.925 -2.326 1.375 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -3.821 -3.379 1.570 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -3.910 -4.406 0.632 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -3.101 -4.385 -0.501 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -2.206 -3.333 -0.701 0.00 0.00 +0.005 A ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 N LIG 1 0.254 -1.666 0.048 0.00 0.00 -0.303 NA ATOM 9 H LIG 1 0.332 -2.317 0.829 0.00 0.00 +0.123 HD BRANCH 8 10 ATOM 10 C LIG 1 1.250 -0.601 0.199 0.00 0.00 +0.086 C BRANCH 10 11 ATOM 11 C LIG 1 2.666 -1.187 0.112 0.00 0.00 +0.050 C BRANCH 11 15 ATOM 12 C LIG 1 5.648 1.879 0.596 0.00 0.00 +0.105 A ATOM 13 C LIG 1 5.295 1.082 1.688 0.00 0.00 +0.029 A ATOM 14 C LIG 1 4.334 0.082 1.528 0.00 0.00 +0.005 A ATOM 15 C LIG 1 3.723 -0.121 0.282 0.00 0.00 -0.046 A ATOM 16 C LIG 1 4.078 0.699 -0.800 0.00 0.00 +0.005 A ATOM 17 C LIG 1 5.036 1.701 -0.646 0.00 0.00 +0.029 A BRANCH 12 18 ATOM 18 S LIG 1 6.865 3.149 0.807 0.00 0.00 +0.056 S ATOM 19 O LIG 1 6.858 3.567 2.189 0.00 0.00 -0.153 OA ATOM 20 O LIG 1 6.752 4.084 -0.289 0.00 0.00 -0.153 OA BRANCH 18 21 ATOM 21 N LIG 1 8.291 2.295 0.529 0.00 0.00 -0.204 NA ATOM 22 H LIG 1 8.148 1.288 0.468 0.00 0.00 +0.144 HD ATOM 23 H LIG 1 8.737 2.667 -0.311 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 -1.454 -0.395 -1.320 0.00 0.00 +0.186 C ATOM 25 O LIG 1 -0.712 -0.478 -2.305 0.00 0.00 -0.290 OA BRANCH 24 26 ATOM 26 C LIG 1 -2.704 0.378 -1.429 0.00 0.00 +0.044 A ATOM 27 C LIG 1 -3.485 1.091 -0.453 0.00 0.00 +0.010 A ATOM 28 C LIG 1 -4.607 1.604 -1.117 0.00 0.00 +0.049 A ATOM 29 C LIG 1 -5.610 2.345 -0.477 0.00 0.00 +0.046 A ATOM 30 C LIG 1 -5.461 2.592 0.887 0.00 0.00 +0.043 A ATOM 31 C LIG 1 -4.352 2.128 1.583 0.00 0.00 +0.021 A ATOM 32 CL LIG 1 -6.666 3.500 1.718 0.00 0.00 -0.083 Cl ATOM 33 N LIG 1 -4.500 1.251 -2.441 0.00 0.00 -0.360 N ATOM 34 H LIG 1 -5.168 1.497 -3.159 0.00 0.00 +0.165 HD ATOM 35 C LIG 1 -3.360 1.386 0.925 0.00 0.00 +0.012 A ATOM 36 C LIG 1 -3.355 0.539 -2.642 0.00 0.00 +0.095 A ENDBRANCH 24 26 ENDBRANCH 1 24 TORSDOF 9