REMARK Name = BDB038939 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.268 -0.965 -2.169 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.137 -0.172 -2.089 0.00 0.00 -0.263 N ATOM 3 C LIG 1 4.016 -0.550 -1.231 0.00 0.00 +0.148 C ATOM 4 C LIG 1 2.946 0.502 -1.088 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.025 1.746 -1.757 0.00 0.00 -0.039 A ATOM 6 C LIG 1 2.027 2.716 -1.589 0.00 0.00 +0.006 A ATOM 7 C LIG 1 0.911 2.484 -0.781 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.833 1.243 -0.141 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.099 0.671 0.697 0.00 0.00 -0.326 N ATOM 10 C LIG 1 0.347 -0.590 1.042 0.00 0.00 +0.114 A ATOM 11 N LIG 1 1.496 -0.848 0.450 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 4.227 2.051 -2.616 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.815 0.269 -0.280 0.00 0.00 +0.094 A ATOM 14 C LIG 1 4.865 0.775 -3.158 0.00 0.00 +0.116 C ATOM 15 O LIG 1 7.156 -0.811 -3.001 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -0.369 -1.531 1.974 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -0.360 -2.966 1.422 0.00 0.00 +0.011 C ATOM 18 C LIG 1 -1.040 -3.939 2.382 0.00 0.00 +0.001 C ATOM 19 C LIG 1 -0.418 -3.882 3.774 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -0.413 -2.461 4.330 0.00 0.00 +0.001 C ATOM 21 C LIG 1 0.264 -1.482 3.373 0.00 0.00 +0.011 C ENDBRANCH 10 16 BRANCH 1 23 ATOM 22 C LIG 1 7.444 -2.777 -1.263 0.00 0.00 +0.282 C ATOM 23 O LIG 1 6.289 -1.940 -1.220 0.00 0.00 -0.454 OA ENDBRANCH 1 23 BRANCH 9 24 ATOM 24 C LIG 1 -1.336 1.296 1.141 0.00 0.00 +0.141 C BRANCH 24 25 ATOM 25 C LIG 1 -2.544 0.874 0.288 0.00 0.00 +0.126 C BRANCH 25 26 ATOM 26 C LIG 1 -2.601 1.593 -1.050 0.00 0.00 -0.034 A ATOM 27 C LIG 1 -2.223 0.917 -2.220 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -2.256 1.566 -3.455 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -2.663 2.896 -3.536 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -3.032 3.581 -2.381 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -2.998 2.937 -1.143 0.00 0.00 +0.004 A ENDBRANCH 25 26 BRANCH 25 32 ATOM 32 C LIG 1 -3.829 1.071 1.084 0.00 0.00 +0.241 C ATOM 33 N LIG 1 -4.944 0.390 0.573 0.00 0.00 -0.190 N ATOM 34 H LIG 1 -4.903 -0.105 -0.315 0.00 0.00 +0.176 HD ATOM 35 O LIG 1 -3.898 1.790 2.071 0.00 0.00 -0.274 OA BRANCH 33 36 ATOM 36 S LIG 1 -6.376 0.177 1.377 0.00 0.00 +0.042 S ATOM 37 O LIG 1 -6.087 -0.289 2.714 0.00 0.00 -0.155 OA ATOM 38 O LIG 1 -7.194 -0.607 0.477 0.00 0.00 -0.155 OA ATOM 39 C LIG 1 -7.055 1.823 1.441 0.00 0.00 +0.218 C ENDBRANCH 33 36 ENDBRANCH 25 32 ENDBRANCH 24 25 ENDBRANCH 9 24 TORSDOF 7