REMARK Name = BDB051364 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.007 -2.428 0.593 0.00 0.00 +0.009 A ATOM 2 C LIG 1 -2.016 -1.737 1.298 0.00 0.00 +0.018 A ATOM 3 C LIG 1 -0.667 -2.021 1.075 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -0.313 -2.995 0.142 0.00 0.00 +0.121 A ATOM 5 C LIG 1 -1.291 -3.722 -0.529 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -2.639 -3.437 -0.305 0.00 0.00 +0.018 A ENDROOT BRANCH 1 7 ATOM 7 S LIG 1 -4.729 -2.073 0.880 0.00 0.00 -0.111 S BRANCH 7 8 ATOM 8 C LIG 1 -5.033 -0.740 -0.365 0.00 0.00 +0.160 C BRANCH 8 9 ATOM 9 C LIG 1 -4.710 -1.260 -1.760 0.00 0.00 +0.318 C ATOM 10 O LIG 1 -5.281 -2.177 -2.334 0.00 0.00 -0.250 OA BRANCH 9 11 ATOM 11 O LIG 1 -3.685 -0.640 -2.375 0.00 0.00 -0.480 OA ATOM 12 H LIG 1 -3.590 -1.126 -3.221 0.00 0.00 +0.295 HD ENDBRANCH 9 11 ENDBRANCH 8 9 BRANCH 8 13 ATOM 13 C LIG 1 -4.329 0.566 0.040 0.00 0.00 +0.026 C BRANCH 13 14 ATOM 14 C LIG 1 -4.911 1.784 -0.693 0.00 0.00 +0.001 C BRANCH 14 16 ATOM 15 C LIG 1 -2.822 3.248 -0.595 0.00 0.00 +0.004 C ATOM 16 C LIG 1 -4.295 3.111 -0.240 0.00 0.00 -0.003 C ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 8 13 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 17 ATOM 17 O LIG 1 0.998 -3.319 -0.070 0.00 0.00 -0.492 OA BRANCH 17 18 ATOM 18 C LIG 1 1.682 -2.286 -0.790 0.00 0.00 +0.232 C BRANCH 18 19 ATOM 19 C LIG 1 3.181 -2.421 -0.531 0.00 0.00 +0.082 C BRANCH 19 20 ATOM 20 C LIG 1 3.540 -2.176 0.936 0.00 0.00 +0.232 C BRANCH 20 21 ATOM 21 O LIG 1 3.103 -0.891 1.381 0.00 0.00 -0.492 OA BRANCH 21 22 ATOM 22 C LIG 1 3.896 0.198 1.152 0.00 0.00 +0.121 A ATOM 23 C LIG 1 3.373 1.402 1.629 0.00 0.00 +0.046 A ATOM 24 C LIG 1 4.069 2.601 1.464 0.00 0.00 +0.007 A ATOM 25 C LIG 1 5.302 2.615 0.805 0.00 0.00 -0.050 A ATOM 26 C LIG 1 6.073 3.892 0.654 0.00 0.00 +0.044 C ATOM 27 C LIG 1 5.831 1.407 0.339 0.00 0.00 +0.007 A ATOM 28 C LIG 1 5.131 0.206 0.506 0.00 0.00 +0.046 A ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 4 17 TORSDOF 13