REMARK Name = BDB033651 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.621 -0.458 -0.211 0.00 0.00 -0.038 A ATOM 2 C LIG 1 0.434 0.276 -0.060 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -0.732 -0.031 -0.791 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -0.696 -1.081 -1.729 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -1.885 -1.452 -2.570 0.00 0.00 +0.044 C ATOM 6 C LIG 1 0.492 -1.812 -1.885 0.00 0.00 +0.004 A ATOM 7 C LIG 1 1.631 -1.508 -1.136 0.00 0.00 +0.004 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 2.850 -0.097 0.632 0.00 0.00 +0.072 C BRANCH 8 11 ATOM 9 C LIG 1 5.861 0.832 -1.800 0.00 0.00 +0.055 A ATOM 10 S LIG 1 4.407 1.424 -1.132 0.00 0.00 -0.090 S ATOM 11 C LIG 1 4.120 -0.019 -0.229 0.00 0.00 -0.001 A ATOM 12 C LIG 1 5.139 -0.928 -0.441 0.00 0.00 +0.012 A ATOM 13 C LIG 1 6.131 -0.442 -1.342 0.00 0.00 +0.019 A BRANCH 9 15 ATOM 14 C LIG 1 6.220 2.993 -3.128 0.00 0.00 +0.092 C ATOM 15 C LIG 1 6.676 1.609 -2.729 0.00 0.00 +0.167 C ATOM 16 O LIG 1 7.728 1.167 -3.197 0.00 0.00 -0.292 OA ENDBRANCH 9 15 ENDBRANCH 8 11 BRANCH 8 17 ATOM 17 C LIG 1 2.965 -0.917 1.965 0.00 0.00 +0.073 C ATOM 18 C LIG 1 1.838 -0.520 2.951 0.00 0.00 +0.023 C ATOM 19 C LIG 1 2.867 -2.446 1.785 0.00 0.00 +0.023 C BRANCH 17 20 ATOM 20 C LIG 1 4.283 -0.582 2.654 0.00 0.00 +0.311 C ATOM 21 O LIG 1 5.184 -1.361 2.920 0.00 0.00 -0.250 OA BRANCH 20 22 ATOM 22 O LIG 1 4.405 0.719 2.983 0.00 0.00 -0.480 OA ATOM 23 H LIG 1 5.292 0.779 3.399 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 8 17 ENDBRANCH 1 8 BRANCH 3 24 ATOM 24 C LIG 1 -1.970 0.810 -0.535 0.00 0.00 +0.145 C BRANCH 24 25 ATOM 25 N LIG 1 -2.370 0.846 0.895 0.00 0.00 -0.169 NA ATOM 26 S LIG 1 -3.347 2.159 1.355 0.00 0.00 +0.065 S ATOM 27 O LIG 1 -2.756 3.349 0.775 0.00 0.00 -0.153 OA ATOM 28 O LIG 1 -3.598 2.081 2.777 0.00 0.00 -0.153 OA ATOM 29 C LIG 1 -4.870 1.856 0.510 0.00 0.00 +0.147 A ATOM 30 C LIG 1 -5.576 0.676 0.732 0.00 0.00 +0.147 A ATOM 31 C LIG 1 -6.804 0.472 0.100 0.00 0.00 +0.047 A ATOM 32 C LIG 1 -7.304 1.429 -0.784 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -6.585 2.600 -1.026 0.00 0.00 +0.002 A ATOM 34 O LIG 1 -5.151 -0.301 1.586 0.00 0.00 -0.486 OA ATOM 35 C LIG 1 -4.051 -1.044 1.034 0.00 0.00 +0.186 C ATOM 36 C LIG 1 -4.209 -2.479 1.534 0.00 0.00 +0.053 C ATOM 37 C LIG 1 -5.369 2.819 -0.376 0.00 0.00 +0.032 A ATOM 38 C LIG 1 -2.710 -0.469 1.513 0.00 0.00 +0.154 C ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 8