REMARK Name = BDB033810 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.467 1.301 -2.246 0.00 0.00 +0.032 A ATOM 2 C LIG 1 -1.840 0.361 -1.310 0.00 0.00 +0.223 A ATOM 3 N LIG 1 -1.025 -0.119 -0.352 0.00 0.00 -0.179 NA ATOM 4 C LIG 1 0.224 0.368 -0.310 0.00 0.00 +0.223 A ATOM 5 N LIG 1 0.678 1.291 -1.167 0.00 0.00 -0.222 NA ATOM 6 C LIG 1 -0.167 1.730 -2.118 0.00 0.00 +0.123 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -2.447 0.811 -4.496 0.00 0.00 +0.009 C ATOM 8 C LIG 1 -2.364 1.796 -3.338 0.00 0.00 +0.038 C ENDBRANCH 1 8 BRANCH 4 9 ATOM 9 N LIG 1 1.031 -0.175 0.686 0.00 0.00 -0.284 N ATOM 10 H LIG 1 0.516 -0.898 1.165 0.00 0.00 +0.155 HD BRANCH 9 11 ATOM 11 C LIG 1 2.365 0.012 1.064 0.00 0.00 +0.034 A ATOM 12 C LIG 1 2.921 -0.866 2.012 0.00 0.00 +0.025 A ATOM 13 C LIG 1 4.251 -0.746 2.426 0.00 0.00 +0.030 A ATOM 14 C LIG 1 5.044 0.271 1.895 0.00 0.00 +0.105 A ATOM 15 C LIG 1 4.523 1.147 0.945 0.00 0.00 +0.030 A ATOM 16 C LIG 1 3.190 1.013 0.538 0.00 0.00 +0.025 A BRANCH 14 17 ATOM 17 S LIG 1 6.738 0.412 2.406 0.00 0.00 +0.058 S ATOM 18 O LIG 1 7.406 1.341 1.522 0.00 0.00 -0.153 OA ATOM 19 O LIG 1 7.241 -0.925 2.633 0.00 0.00 -0.153 OA BRANCH 17 20 ATOM 20 N LIG 1 6.604 1.131 3.911 0.00 0.00 -0.193 NA ATOM 21 H LIG 1 6.611 0.487 4.698 0.00 0.00 +0.148 HD ATOM 22 C LIG 1 5.991 2.441 4.050 0.00 0.00 +0.127 C ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 9 11 ENDBRANCH 4 9 BRANCH 2 23 ATOM 23 O LIG 1 -3.136 -0.113 -1.383 0.00 0.00 -0.467 OA BRANCH 23 24 ATOM 24 C LIG 1 -3.453 -1.156 -0.438 0.00 0.00 +0.234 C ATOM 25 C LIG 1 -4.969 -1.359 -0.479 0.00 0.00 +0.125 C ATOM 26 C LIG 1 -5.490 -2.103 0.751 0.00 0.00 +0.047 C ATOM 27 C LIG 1 -5.120 -2.203 -1.741 0.00 0.00 +0.198 C ATOM 28 O LIG 1 -3.959 -3.044 -1.823 0.00 0.00 -0.373 OA ATOM 29 C LIG 1 -2.950 -2.509 -0.938 0.00 0.00 +0.207 C BRANCH 25 30 ATOM 30 O LIG 1 -5.679 -0.125 -0.573 0.00 0.00 -0.383 OA ATOM 31 H LIG 1 -5.146 0.455 -1.150 0.00 0.00 +0.210 HD ENDBRANCH 25 30 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 8