REMARK Name = BDB039232 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.622 5.521 0.742 0.00 0.00 +0.403 C ATOM 2 N LIG 1 -4.638 4.165 0.469 0.00 0.00 -0.263 N ATOM 3 C LIG 1 -3.371 3.448 0.574 0.00 0.00 +0.148 C ATOM 4 C LIG 1 -3.388 2.051 0.006 0.00 0.00 +0.001 A ATOM 5 C LIG 1 -4.565 1.474 -0.522 0.00 0.00 -0.039 A ATOM 6 C LIG 1 -4.546 0.183 -1.063 0.00 0.00 +0.006 A ATOM 7 C LIG 1 -3.380 -0.588 -1.072 0.00 0.00 +0.028 A ATOM 8 C LIG 1 -2.222 -0.022 -0.524 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.921 -0.473 -0.355 0.00 0.00 -0.324 N ATOM 10 C LIG 1 -0.194 0.551 0.237 0.00 0.00 +0.114 A ATOM 11 N LIG 1 -0.973 1.591 0.464 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 -5.839 2.281 -0.559 0.00 0.00 +0.054 C ATOM 13 C LIG 1 -2.217 1.265 0.000 0.00 0.00 +0.094 A ATOM 14 C LIG 1 -5.854 3.363 0.517 0.00 0.00 +0.116 C ATOM 15 O LIG 1 -3.599 6.173 0.918 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 1.269 0.570 0.608 0.00 0.00 +0.055 C ATOM 17 C LIG 1 2.206 0.460 -0.600 0.00 0.00 +0.013 C ATOM 18 C LIG 1 3.679 0.523 -0.191 0.00 0.00 +0.029 C ATOM 19 C LIG 1 4.016 -0.497 0.897 0.00 0.00 +0.151 C ATOM 20 C LIG 1 3.093 -0.325 2.112 0.00 0.00 +0.029 C ATOM 21 C LIG 1 1.617 -0.413 1.730 0.00 0.00 +0.013 C BRANCH 19 22 ATOM 22 S LIG 1 5.740 -0.408 1.449 0.00 0.00 +0.048 S ATOM 23 O LIG 1 5.977 -1.567 2.288 0.00 0.00 -0.155 OA ATOM 24 O LIG 1 6.042 0.917 1.936 0.00 0.00 -0.155 OA BRANCH 22 25 ATOM 25 N LIG 1 6.636 -0.725 0.092 0.00 0.00 -0.190 N ATOM 26 H LIG 1 7.095 -1.630 0.145 0.00 0.00 +0.176 HD ATOM 27 C LIG 1 7.077 0.227 -0.841 0.00 0.00 +0.229 C ATOM 28 O LIG 1 6.600 1.346 -0.945 0.00 0.00 -0.275 OA ATOM 29 C LIG 1 8.169 -0.270 -1.746 0.00 0.00 +0.111 C ENDBRANCH 22 25 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 31 ATOM 30 C LIG 1 -5.892 7.461 1.068 0.00 0.00 +0.282 C ATOM 31 O LIG 1 -5.871 6.060 0.795 0.00 0.00 -0.454 OA ENDBRANCH 1 31 BRANCH 9 32 ATOM 32 C LIG 1 -0.428 -1.798 -0.745 0.00 0.00 +0.090 C ATOM 33 C LIG 1 -0.453 -1.979 -2.267 0.00 0.00 +0.031 C BRANCH 32 34 ATOM 34 C LIG 1 -1.143 -2.928 0.028 0.00 0.00 +0.060 C BRANCH 34 35 ATOM 35 C LIG 1 -0.392 -4.240 -0.008 0.00 0.00 -0.045 A ATOM 36 C LIG 1 -0.682 -5.202 -0.985 0.00 0.00 +0.004 A ATOM 37 C LIG 1 0.028 -6.403 -1.028 0.00 0.00 +0.000 A ATOM 38 C LIG 1 1.030 -6.656 -0.094 0.00 0.00 +0.000 A ATOM 39 C LIG 1 1.323 -5.710 0.885 0.00 0.00 +0.000 A ATOM 40 C LIG 1 0.616 -4.507 0.929 0.00 0.00 +0.004 A ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 9 32 TORSDOF 7