REMARK Name = BDB001841 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.324 -0.366 1.115 0.00 0.00 -0.047 A ATOM 2 C LIG 1 0.211 0.431 2.260 0.00 0.00 +0.004 A ATOM 3 C LIG 1 -0.702 1.488 2.304 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -1.524 1.767 1.207 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -1.405 0.971 0.059 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -0.494 -0.087 0.015 0.00 0.00 +0.004 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 1.319 -1.499 1.064 0.00 0.00 +0.035 C BRANCH 7 8 ATOM 8 C LIG 1 2.775 -1.028 0.989 0.00 0.00 +0.011 C BRANCH 8 9 ATOM 9 C LIG 1 3.100 -0.312 -0.325 0.00 0.00 +0.059 C BRANCH 9 12 ATOM 10 C LIG 1 4.656 2.526 0.605 0.00 0.00 +0.088 C ATOM 11 C LIG 1 5.128 1.268 0.001 0.00 0.00 +0.126 A ATOM 12 C LIG 1 4.529 0.092 -0.395 0.00 0.00 +0.083 A ATOM 13 N LIG 1 5.482 -0.760 -0.906 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 6.611 -0.081 -0.811 0.00 0.00 +0.228 A ATOM 15 O LIG 1 6.464 1.169 -0.265 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 7.962 -0.478 -1.200 0.00 0.00 +0.037 A ATOM 17 C LIG 1 9.065 0.371 -1.028 0.00 0.00 +0.013 A ATOM 18 C LIG 1 10.347 -0.036 -1.410 0.00 0.00 +0.001 A ATOM 19 C LIG 1 10.541 -1.297 -1.969 0.00 0.00 +0.000 A ATOM 20 C LIG 1 9.456 -2.153 -2.147 0.00 0.00 +0.001 A ATOM 21 C LIG 1 8.176 -1.745 -1.765 0.00 0.00 +0.013 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 22 ATOM 22 C LIG 1 -2.525 2.901 1.252 0.00 0.00 +0.054 C BRANCH 22 23 ATOM 23 C LIG 1 -3.930 2.572 1.807 0.00 0.00 +0.132 C BRANCH 23 24 ATOM 24 C LIG 1 -4.636 1.473 1.021 0.00 0.00 -0.033 A ATOM 25 C LIG 1 -5.460 1.813 -0.061 0.00 0.00 +0.005 A ATOM 26 C LIG 1 -6.092 0.820 -0.818 0.00 0.00 +0.009 A ATOM 27 C LIG 1 -5.916 -0.540 -0.524 0.00 0.00 -0.018 A ATOM 28 C LIG 1 -5.085 -0.874 0.556 0.00 0.00 +0.009 A ATOM 29 C LIG 1 -4.454 0.115 1.317 0.00 0.00 +0.005 A BRANCH 27 30 ATOM 30 C LIG 1 -6.577 -1.583 -1.326 0.00 0.00 -0.018 A ATOM 31 C LIG 1 -7.965 -1.563 -1.538 0.00 0.00 +0.008 A ATOM 32 C LIG 1 -8.593 -2.553 -2.299 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -7.841 -3.580 -2.863 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -6.463 -3.619 -2.666 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -5.837 -2.629 -1.903 0.00 0.00 +0.008 A ENDBRANCH 27 30 ENDBRANCH 23 24 BRANCH 23 36 ATOM 36 C LIG 1 -3.930 2.399 3.319 0.00 0.00 +0.313 C ATOM 37 O LIG 1 -3.055 2.751 4.096 0.00 0.00 -0.250 OA BRANCH 36 38 ATOM 38 O LIG 1 -5.082 1.899 3.813 0.00 0.00 -0.480 OA ATOM 39 H LIG 1 -4.944 1.882 4.783 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 23 36 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 11