REMARK Name = BDB060697 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.946 -0.077 0.231 0.00 0.00 +0.027 A ATOM 2 S LIG 1 -0.299 1.096 0.144 0.00 0.00 -0.093 S ATOM 3 C LIG 1 -1.308 0.216 1.212 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.700 -0.953 1.629 0.00 0.00 +0.013 A ATOM 5 C LIG 1 0.594 -1.123 1.061 0.00 0.00 +0.015 A ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 2.211 0.101 -0.554 0.00 0.00 +0.271 C BRANCH 6 7 ATOM 7 O LIG 1 3.287 0.025 0.382 0.00 0.00 -0.487 OA BRANCH 7 11 ATOM 8 C LIG 1 7.272 0.342 -0.870 0.00 0.00 -0.032 A ATOM 9 C LIG 1 6.909 0.174 0.474 0.00 0.00 +0.008 A ATOM 10 C LIG 1 5.565 0.075 0.843 0.00 0.00 +0.046 A ATOM 11 C LIG 1 4.554 0.137 -0.117 0.00 0.00 +0.121 A ATOM 12 C LIG 1 4.901 0.298 -1.458 0.00 0.00 +0.046 A ATOM 13 C LIG 1 6.248 0.396 -1.830 0.00 0.00 +0.008 A BRANCH 8 14 ATOM 14 C LIG 1 8.726 0.423 -1.314 0.00 0.00 +0.104 C BRANCH 14 17 ATOM 15 C LIG 1 11.162 2.564 1.264 0.00 0.00 +0.106 C ATOM 16 C LIG 1 10.303 1.815 0.347 0.00 0.00 -0.105 C ATOM 17 C LIG 1 9.594 1.192 -0.396 0.00 0.00 -0.094 C ENDBRANCH 14 17 BRANCH 14 18 ATOM 18 C LIG 1 9.313 -0.951 -1.655 0.00 0.00 +0.141 C BRANCH 18 19 ATOM 19 C LIG 1 9.291 -1.928 -0.512 0.00 0.00 +0.306 C ATOM 20 O LIG 1 9.673 -1.748 0.631 0.00 0.00 -0.251 OA BRANCH 19 21 ATOM 21 O LIG 1 8.822 -3.138 -0.883 0.00 0.00 -0.481 OA ATOM 22 H LIG 1 8.859 -3.666 -0.059 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 8 14 ENDBRANCH 7 11 ENDBRANCH 6 7 ENDBRANCH 1 6 BRANCH 3 23 ATOM 23 C LIG 1 -2.661 0.751 1.599 0.00 0.00 +0.126 C BRANCH 23 24 ATOM 24 N LIG 1 -3.753 -0.186 1.279 0.00 0.00 -0.298 NA ATOM 25 C LIG 1 -5.017 0.216 1.915 0.00 0.00 +0.085 C ATOM 26 C LIG 1 -5.955 0.979 0.979 0.00 0.00 +0.027 C ATOM 27 C LIG 1 -6.341 0.121 -0.251 0.00 0.00 -0.001 C ATOM 28 C LIG 1 -7.729 -0.470 -0.074 0.00 0.00 -0.038 A ATOM 29 C LIG 1 -8.694 0.321 -0.715 0.00 0.00 -0.044 A ATOM 30 C LIG 1 -10.042 0.007 -0.655 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -10.426 -1.133 0.052 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -9.468 -1.928 0.696 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -8.067 1.507 -1.377 0.00 0.00 +0.036 C ATOM 34 C LIG 1 -8.112 -1.596 0.641 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -6.612 1.034 -1.485 0.00 0.00 +0.016 C ATOM 36 C LIG 1 -5.255 -0.928 -0.564 0.00 0.00 +0.027 C ATOM 37 C LIG 1 -3.873 -0.404 -0.173 0.00 0.00 +0.085 C ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 10