REMARK Name = BDB033162 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.437 -2.832 -2.163 0.00 0.00 +0.167 A ATOM 2 C LIG 1 -4.544 -2.216 -1.594 0.00 0.00 +0.186 A ATOM 3 C LIG 1 -5.784 -2.652 -2.022 0.00 0.00 +0.162 A ATOM 4 N LIG 1 -5.963 -3.647 -2.910 0.00 0.00 -0.240 NA ATOM 5 C LIG 1 -4.838 -4.188 -3.389 0.00 0.00 +0.223 A ATOM 6 N LIG 1 -3.589 -3.828 -3.067 0.00 0.00 -0.217 NA ENDROOT BRANCH 1 12 ATOM 7 N LIG 1 2.648 -1.271 -0.906 0.00 0.00 -0.300 NA ATOM 8 C LIG 1 2.030 -2.606 -0.824 0.00 0.00 +0.085 C ATOM 9 C LIG 1 0.534 -2.570 -0.537 0.00 0.00 +0.025 C ATOM 10 C LIG 1 -0.197 -1.791 -1.645 0.00 0.00 +0.004 C ATOM 11 C LIG 1 -0.980 -2.660 -2.662 0.00 0.00 +0.115 C ATOM 12 N LIG 1 -2.119 -2.519 -1.790 0.00 0.00 -0.311 N ATOM 13 C LIG 1 -1.607 -1.304 -1.218 0.00 0.00 +0.115 C ATOM 14 C LIG 1 0.688 -0.723 -2.292 0.00 0.00 +0.025 C ATOM 15 C LIG 1 1.693 -0.210 -1.270 0.00 0.00 +0.085 C BRANCH 7 16 ATOM 16 C LIG 1 3.405 -0.950 0.314 0.00 0.00 +0.116 C BRANCH 16 20 ATOM 17 C LIG 1 7.162 0.728 0.677 0.00 0.00 +0.102 C ATOM 18 C LIG 1 6.025 1.320 1.529 0.00 0.00 +0.180 C ATOM 19 O LIG 1 4.905 0.445 1.552 0.00 0.00 -0.374 OA ATOM 20 C LIG 1 4.239 0.353 0.276 0.00 0.00 +0.132 C ATOM 21 C LIG 1 5.233 0.399 -0.903 0.00 0.00 +0.034 C ATOM 22 C LIG 1 6.615 -0.096 -0.495 0.00 0.00 +0.025 C BRANCH 17 23 ATOM 23 N LIG 1 8.010 1.828 0.178 0.00 0.00 -0.189 NA ATOM 24 H LIG 1 7.658 2.380 -0.601 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 S LIG 1 9.669 1.624 0.113 0.00 0.00 +0.029 S ATOM 26 O LIG 1 9.927 0.250 -0.251 0.00 0.00 -0.158 OA ATOM 27 O LIG 1 10.173 2.724 -0.680 0.00 0.00 -0.158 OA BRANCH 25 29 ATOM 28 C LIG 1 9.656 3.181 2.390 0.00 0.00 +0.029 C ATOM 29 C LIG 1 10.166 1.878 1.814 0.00 0.00 +0.181 C ENDBRANCH 25 29 ENDBRANCH 23 25 ENDBRANCH 17 23 ENDBRANCH 16 20 ENDBRANCH 7 16 ENDBRANCH 1 12 BRANCH 2 30 ATOM 30 O LIG 1 -4.458 -1.175 -0.718 0.00 0.00 -0.450 OA BRANCH 30 31 ATOM 31 C LIG 1 -4.538 -1.426 0.634 0.00 0.00 +0.141 A ATOM 32 C LIG 1 -4.553 -0.302 1.473 0.00 0.00 +0.082 A ATOM 33 C LIG 1 -4.551 -0.434 2.865 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -4.572 -1.701 3.415 0.00 0.00 +0.124 A ATOM 35 F LIG 1 -4.559 -1.839 4.747 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -4.582 -2.829 2.606 0.00 0.00 +0.042 A ATOM 37 C LIG 1 -4.560 -2.697 1.214 0.00 0.00 +0.050 A BRANCH 32 38 ATOM 38 C LIG 1 -4.442 1.050 0.903 0.00 0.00 +0.251 C ATOM 39 N LIG 1 -5.603 1.817 0.720 0.00 0.00 -0.290 N ATOM 40 O LIG 1 -3.307 1.443 0.641 0.00 0.00 -0.270 OA BRANCH 39 41 ATOM 41 C LIG 1 -5.412 3.207 0.242 0.00 0.00 +0.070 C ATOM 42 C LIG 1 -6.535 3.720 -0.663 0.00 0.00 +0.028 C ATOM 43 C LIG 1 -5.184 4.156 1.430 0.00 0.00 +0.028 C ENDBRANCH 39 41 BRANCH 39 44 ATOM 44 C LIG 1 -6.945 1.397 1.190 0.00 0.00 +0.180 C BRANCH 44 45 ATOM 45 C LIG 1 -7.771 0.629 0.158 0.00 0.00 +0.358 C ATOM 46 F LIG 1 -7.354 -0.660 0.071 0.00 0.00 -0.208 F ATOM 47 F LIG 1 -9.065 0.579 0.573 0.00 0.00 -0.208 F ENDBRANCH 44 45 ENDBRANCH 39 44 ENDBRANCH 32 38 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 12