REMARK Name = BDB006568 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.031 -2.553 -5.268 0.00 0.00 +0.046 C ATOM 2 C LIG 1 0.297 -1.526 -4.239 0.00 0.00 -0.022 A ATOM 3 C LIG 1 -0.610 -0.950 -3.297 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.106 -0.039 -2.518 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -0.508 0.702 -1.492 0.00 0.00 +0.027 A ATOM 6 C LIG 1 -1.872 0.503 -1.250 0.00 0.00 +0.015 A ATOM 7 C LIG 1 -2.605 -0.413 -2.006 0.00 0.00 +0.037 A ATOM 8 N LIG 1 1.416 -0.060 -2.972 0.00 0.00 -0.339 N ATOM 9 C LIG 1 -1.986 -1.129 -3.040 0.00 0.00 +0.023 A ATOM 10 C LIG 1 1.541 -0.951 -4.021 0.00 0.00 +0.020 A ATOM 11 C LIG 1 2.829 -1.201 -4.730 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -4.055 -0.647 -1.765 0.00 0.00 +0.245 C ATOM 13 N LIG 1 -4.484 -0.502 -0.465 0.00 0.00 -0.305 N ATOM 14 H LIG 1 -3.806 -0.393 0.276 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -4.790 -0.981 -2.688 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 -5.859 -0.770 -0.075 0.00 0.00 +0.100 C ATOM 17 C LIG 1 -6.136 -2.276 -0.011 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 -6.151 -0.048 1.230 0.00 0.00 -0.027 A ATOM 19 C LIG 1 -6.776 1.212 1.194 0.00 0.00 +0.009 A ATOM 20 C LIG 1 -7.040 1.936 2.369 0.00 0.00 -0.044 A ATOM 21 C LIG 1 -6.663 1.378 3.598 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -6.027 0.138 3.650 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -5.766 -0.567 2.475 0.00 0.00 +0.005 A BRANCH 20 24 ATOM 24 C LIG 1 -7.718 3.292 2.284 0.00 0.00 +0.013 C ATOM 25 C LIG 1 -9.095 3.271 2.954 0.00 0.00 +0.012 C ATOM 26 C LIG 1 -6.843 4.402 2.873 0.00 0.00 +0.012 C ENDBRANCH 20 24 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 27 ATOM 27 C LIG 1 2.492 0.776 -2.440 0.00 0.00 +0.157 C BRANCH 27 28 ATOM 28 C LIG 1 3.442 0.014 -1.544 0.00 0.00 -0.028 A ATOM 29 C LIG 1 2.978 -0.707 -0.435 0.00 0.00 +0.006 A ATOM 30 C LIG 1 3.870 -1.381 0.403 0.00 0.00 +0.009 A ATOM 31 C LIG 1 5.252 -1.340 0.165 0.00 0.00 -0.017 A ATOM 32 C LIG 1 5.713 -0.625 -0.951 0.00 0.00 +0.009 A ATOM 33 C LIG 1 4.821 0.049 -1.790 0.00 0.00 +0.006 A BRANCH 31 34 ATOM 34 C LIG 1 6.191 -2.014 1.074 0.00 0.00 -0.006 A ATOM 35 C LIG 1 7.153 -1.331 1.851 0.00 0.00 +0.046 A ATOM 36 C LIG 1 8.073 -2.049 2.635 0.00 0.00 +0.014 A ATOM 37 C LIG 1 8.032 -3.441 2.679 0.00 0.00 +0.001 A ATOM 38 C LIG 1 7.075 -4.127 1.939 0.00 0.00 +0.001 A ATOM 39 C LIG 1 6.169 -3.422 1.143 0.00 0.00 +0.009 A BRANCH 35 40 ATOM 40 C LIG 1 7.263 0.151 1.922 0.00 0.00 +0.263 C ATOM 41 N LIG 1 6.056 0.846 2.047 0.00 0.00 -0.186 N ATOM 42 H LIG 1 5.160 0.368 2.046 0.00 0.00 +0.176 HD ATOM 43 O LIG 1 8.354 0.697 1.871 0.00 0.00 -0.269 OA BRANCH 41 44 ATOM 44 S LIG 1 5.907 2.482 2.239 0.00 0.00 +0.043 S ATOM 45 O LIG 1 6.706 2.906 3.365 0.00 0.00 -0.155 OA ATOM 46 O LIG 1 4.479 2.730 2.209 0.00 0.00 -0.155 OA ATOM 47 C LIG 1 6.597 3.132 0.731 0.00 0.00 +0.218 C ENDBRANCH 41 44 ENDBRANCH 35 40 ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 8 27 TORSDOF 9