REMARK Name = BDB063225 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.980 0.755 -0.975 0.00 0.00 -0.011 A ATOM 2 C LIG 1 -0.410 1.957 -1.420 0.00 0.00 +0.012 A ATOM 3 C LIG 1 0.918 1.996 -1.851 0.00 0.00 +0.047 A ATOM 4 C LIG 1 1.693 0.837 -1.821 0.00 0.00 +0.128 A ATOM 5 C LIG 1 1.134 -0.371 -1.400 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -0.195 -0.409 -0.970 0.00 0.00 +0.012 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -2.383 0.731 -0.514 0.00 0.00 +0.067 C ATOM 8 C LIG 1 -3.258 -0.113 -1.098 0.00 0.00 +0.023 C BRANCH 8 9 ATOM 9 C LIG 1 -4.668 -0.291 -0.734 0.00 0.00 -0.017 A ATOM 10 C LIG 1 -5.664 -0.015 -1.674 0.00 0.00 +0.053 A ATOM 11 C LIG 1 -7.013 -0.194 -1.357 0.00 0.00 +0.124 A ATOM 12 C LIG 1 -7.371 -0.665 -0.090 0.00 0.00 +0.091 A ATOM 13 C LIG 1 -6.382 -0.954 0.855 0.00 0.00 +0.124 A ATOM 14 C LIG 1 -5.036 -0.771 0.526 0.00 0.00 +0.053 A BRANCH 11 15 ATOM 15 O LIG 1 -7.878 0.117 -2.373 0.00 0.00 -0.495 OA ATOM 16 C LIG 1 -9.268 0.044 -2.084 0.00 0.00 +0.277 C ENDBRANCH 11 15 BRANCH 13 17 ATOM 17 O LIG 1 -6.595 -1.427 2.123 0.00 0.00 -0.495 OA ATOM 18 C LIG 1 -7.946 -1.559 2.546 0.00 0.00 +0.277 C ENDBRANCH 13 17 ENDBRANCH 8 9 BRANCH 7 19 ATOM 19 C LIG 1 -2.828 1.668 0.558 0.00 0.00 +0.340 C ATOM 20 O LIG 1 -3.793 2.411 0.483 0.00 0.00 -0.245 OA BRANCH 19 22 ATOM 21 C LIG 1 -2.318 2.410 2.709 0.00 0.00 +0.280 C ATOM 22 O LIG 1 -1.980 1.560 1.614 0.00 0.00 -0.464 OA ENDBRANCH 19 22 ENDBRANCH 7 19 ENDBRANCH 1 7 BRANCH 4 23 ATOM 23 O LIG 1 2.983 0.936 -2.288 0.00 0.00 -0.456 OA BRANCH 23 24 ATOM 24 C LIG 1 3.974 0.347 -1.536 0.00 0.00 +0.128 A ATOM 25 C LIG 1 4.932 -0.397 -2.223 0.00 0.00 +0.046 A ATOM 26 C LIG 1 5.984 -0.993 -1.525 0.00 0.00 +0.007 A ATOM 27 C LIG 1 6.093 -0.837 -0.135 0.00 0.00 -0.046 A ATOM 28 C LIG 1 5.136 -0.068 0.542 0.00 0.00 +0.007 A ATOM 29 C LIG 1 4.085 0.530 -0.157 0.00 0.00 +0.046 A BRANCH 27 30 ATOM 30 C LIG 1 7.241 -1.472 0.614 0.00 0.00 +0.059 C BRANCH 30 31 ATOM 31 C LIG 1 8.553 -0.694 0.493 0.00 0.00 +0.146 C ATOM 32 C LIG 1 9.707 -1.507 1.043 0.00 0.00 +0.234 C ATOM 33 O LIG 1 9.942 -2.673 0.756 0.00 0.00 -0.274 OA ATOM 34 N LIG 1 10.477 -0.788 1.905 0.00 0.00 -0.246 N ATOM 35 H LIG 1 11.260 -1.217 2.372 0.00 0.00 +0.158 HD ATOM 36 C LIG 1 10.021 0.412 2.329 0.00 0.00 +0.279 C ATOM 37 O LIG 1 10.522 1.087 3.212 0.00 0.00 -0.263 OA ATOM 38 S LIG 1 8.572 0.853 1.468 0.00 0.00 -0.054 S ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 23 24 ENDBRANCH 4 23 TORSDOF 10