REMARK Name = BDB026816 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.189 -1.294 -0.110 0.00 0.00 +0.156 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.118 -2.506 -0.096 0.00 0.00 -0.023 A ATOM 3 C LIG 1 -3.020 -2.696 0.962 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -3.882 -3.793 0.969 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -3.853 -4.712 -0.079 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -2.963 -4.535 -1.136 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -2.100 -3.439 -1.146 0.00 0.00 +0.005 A ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 N LIG 1 0.221 -1.758 -0.207 0.00 0.00 -0.303 NA ATOM 9 H LIG 1 0.350 -2.520 0.459 0.00 0.00 +0.123 HD BRANCH 8 10 ATOM 10 C LIG 1 1.178 -0.690 0.096 0.00 0.00 +0.086 C BRANCH 10 11 ATOM 11 C LIG 1 2.613 -1.190 -0.114 0.00 0.00 +0.050 C BRANCH 11 15 ATOM 12 C LIG 1 5.484 1.878 0.822 0.00 0.00 +0.105 A ATOM 13 C LIG 1 5.219 0.874 1.756 0.00 0.00 +0.029 A ATOM 14 C LIG 1 4.294 -0.125 1.449 0.00 0.00 +0.005 A ATOM 15 C LIG 1 3.632 -0.122 0.212 0.00 0.00 -0.046 A ATOM 16 C LIG 1 3.899 0.902 -0.709 0.00 0.00 +0.005 A ATOM 17 C LIG 1 4.821 1.905 -0.406 0.00 0.00 +0.029 A BRANCH 12 18 ATOM 18 S LIG 1 6.659 3.143 1.218 0.00 0.00 +0.056 S ATOM 19 O LIG 1 6.715 3.288 2.653 0.00 0.00 -0.153 OA ATOM 20 O LIG 1 6.450 4.264 0.331 0.00 0.00 -0.153 OA BRANCH 18 21 ATOM 21 N LIG 1 8.100 2.430 0.712 0.00 0.00 -0.204 NA ATOM 22 H LIG 1 7.992 1.447 0.465 0.00 0.00 +0.144 HD ATOM 23 H LIG 1 8.481 2.977 -0.062 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 -1.584 -0.328 -1.271 0.00 0.00 +0.186 C ATOM 25 O LIG 1 -0.898 -0.155 -2.279 0.00 0.00 -0.290 OA BRANCH 24 26 ATOM 26 C LIG 1 -2.886 0.333 -1.157 0.00 0.00 +0.046 A ATOM 27 C LIG 1 -3.319 1.383 -0.277 0.00 0.00 +0.028 A ATOM 28 C LIG 1 -4.680 1.591 -0.546 0.00 0.00 +0.049 A ATOM 29 C LIG 1 -5.463 2.530 0.143 0.00 0.00 +0.026 A ATOM 30 C LIG 1 -4.849 3.303 1.132 0.00 0.00 +0.003 A ATOM 31 C LIG 1 -3.496 3.153 1.413 0.00 0.00 +0.021 A ATOM 32 N LIG 1 -5.038 0.744 -1.569 0.00 0.00 -0.360 N ATOM 33 H LIG 1 -5.961 0.693 -1.978 0.00 0.00 +0.165 HD ATOM 34 C LIG 1 -2.741 2.210 0.713 0.00 0.00 +0.051 A ATOM 35 CL LIG 1 -1.065 2.059 1.003 0.00 0.00 -0.083 Cl ATOM 36 C LIG 1 -3.964 -0.003 -1.956 0.00 0.00 +0.095 A ENDBRANCH 24 26 ENDBRANCH 1 24 TORSDOF 9