REMARK Name = BDB048609 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.223 0.357 0.174 0.00 0.00 +0.206 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.766 0.459 1.589 0.00 0.00 -0.007 A ATOM 3 C LIG 1 -1.864 1.305 1.828 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -2.408 1.437 3.107 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -1.864 0.721 4.169 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -0.780 -0.125 3.952 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -0.235 -0.256 2.671 0.00 0.00 +0.007 A ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 1.183 -0.218 -0.068 0.00 0.00 +0.054 C BRANCH 8 9 ATOM 9 C LIG 1 2.287 0.711 0.449 0.00 0.00 +0.039 C BRANCH 9 13 ATOM 10 C LIG 1 6.207 -0.993 -0.237 0.00 0.00 -0.044 A ATOM 11 C LIG 1 5.503 -1.274 0.941 0.00 0.00 +0.004 A ATOM 12 C LIG 1 4.239 -0.721 1.163 0.00 0.00 +0.004 A ATOM 13 C LIG 1 3.657 0.126 0.212 0.00 0.00 -0.047 A ATOM 14 C LIG 1 4.355 0.400 -0.969 0.00 0.00 +0.004 A ATOM 15 C LIG 1 5.618 -0.154 -1.190 0.00 0.00 +0.004 A BRANCH 10 16 ATOM 16 C LIG 1 7.574 -1.594 -0.478 0.00 0.00 +0.078 C BRANCH 16 17 ATOM 17 C LIG 1 8.754 -0.600 -0.474 0.00 0.00 +0.230 C BRANCH 17 18 ATOM 18 C LIG 1 8.741 0.266 0.804 0.00 0.00 +0.334 C ATOM 19 O LIG 1 8.636 1.484 0.833 0.00 0.00 -0.248 OA BRANCH 18 20 ATOM 20 O LIG 1 8.938 -0.448 1.944 0.00 0.00 -0.479 OA ATOM 21 H LIG 1 9.041 -1.408 1.819 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 17 18 BRANCH 17 22 ATOM 22 O LIG 1 8.724 0.125 -1.704 0.00 0.00 -0.365 OA BRANCH 22 24 ATOM 23 C LIG 1 10.764 1.483 -1.505 0.00 0.00 +0.034 C ATOM 24 C LIG 1 9.998 0.421 -2.271 0.00 0.00 +0.157 C ENDBRANCH 22 24 ENDBRANCH 17 22 ENDBRANCH 16 17 ENDBRANCH 10 16 ENDBRANCH 9 13 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 1 25 ATOM 25 O LIG 1 -1.219 -0.226 -0.726 0.00 0.00 -0.466 OA BRANCH 25 26 ATOM 26 C LIG 1 -1.712 -1.482 -0.750 0.00 0.00 +0.229 C ATOM 27 S LIG 1 -1.156 -2.767 0.136 0.00 0.00 +0.006 S BRANCH 26 28 ATOM 28 N LIG 1 -2.753 -1.646 -1.616 0.00 0.00 -0.305 N ATOM 29 H LIG 1 -3.184 -2.562 -1.609 0.00 0.00 +0.150 HD BRANCH 28 30 ATOM 30 C LIG 1 -3.447 -0.589 -2.324 0.00 0.00 +0.140 C BRANCH 30 31 ATOM 31 C LIG 1 -4.830 -0.366 -1.767 0.00 0.00 -0.030 A ATOM 32 C LIG 1 -5.027 -0.100 -0.408 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -6.311 0.125 0.098 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -7.446 0.102 -0.734 0.00 0.00 -0.042 A ATOM 35 C LIG 1 -7.234 -0.158 -2.097 0.00 0.00 +0.004 A ATOM 36 C LIG 1 -5.948 -0.385 -2.606 0.00 0.00 +0.005 A BRANCH 34 37 ATOM 37 C LIG 1 -8.843 0.353 -0.141 0.00 0.00 -0.013 C ATOM 38 C LIG 1 -9.153 -0.717 0.927 0.00 0.00 +0.015 C ATOM 39 C LIG 1 -8.885 1.751 0.514 0.00 0.00 +0.015 C ATOM 40 C LIG 1 -9.982 0.303 -1.183 0.00 0.00 +0.015 C ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 16