REMARK Name = BDB053622 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.044 1.383 1.521 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -0.761 0.199 1.271 0.00 0.00 +0.128 A ATOM 3 C LIG 1 -0.088 -0.896 0.722 0.00 0.00 +0.050 A ATOM 4 C LIG 1 1.283 -0.826 0.439 0.00 0.00 +0.049 A ATOM 5 C LIG 1 1.999 0.339 0.703 0.00 0.00 +0.121 A ATOM 6 C LIG 1 1.331 1.437 1.246 0.00 0.00 +0.057 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -0.991 3.704 1.427 0.00 0.00 +0.037 C ATOM 8 C LIG 1 -0.703 2.567 2.094 0.00 0.00 +0.022 C BRANCH 7 9 ATOM 9 C LIG 1 -1.642 4.830 2.145 0.00 0.00 +0.333 C ATOM 10 O LIG 1 -1.851 5.938 1.680 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 -2.007 4.545 3.406 0.00 0.00 -0.477 OA ATOM 12 H LIG 1 -2.414 5.378 3.720 0.00 0.00 +0.295 HD ENDBRANCH 9 11 ENDBRANCH 7 9 BRANCH 7 13 ATOM 13 C LIG 1 -0.678 3.974 -0.028 0.00 0.00 +0.042 C BRANCH 13 14 ATOM 14 C LIG 1 -1.907 4.017 -0.948 0.00 0.00 +0.005 C BRANCH 14 16 ATOM 15 C LIG 1 -3.787 2.740 -2.037 0.00 0.00 +0.004 C ATOM 16 C LIG 1 -2.647 2.681 -1.033 0.00 0.00 -0.003 C ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 7 13 ENDBRANCH 1 8 BRANCH 2 17 ATOM 17 O LIG 1 -2.094 0.226 1.587 0.00 0.00 -0.491 OA BRANCH 17 18 ATOM 18 C LIG 1 -2.886 -0.948 1.401 0.00 0.00 +0.233 C BRANCH 18 19 ATOM 19 C LIG 1 -3.443 -1.007 -0.021 0.00 0.00 +0.076 C BRANCH 19 20 ATOM 20 C LIG 1 -4.269 -2.245 -0.253 0.00 0.00 -0.044 A ATOM 21 C LIG 1 -3.682 -3.402 -0.783 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -4.443 -4.555 -0.977 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -5.796 -4.564 -0.641 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -6.388 -3.420 -0.110 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.629 -2.265 0.085 0.00 0.00 +0.004 A ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 2 17 BRANCH 5 26 ATOM 26 O LIG 1 3.333 0.534 0.478 0.00 0.00 -0.492 OA BRANCH 26 27 ATOM 27 C LIG 1 4.069 -0.560 -0.074 0.00 0.00 +0.233 C BRANCH 27 28 ATOM 28 C LIG 1 5.523 -0.119 -0.233 0.00 0.00 +0.076 C BRANCH 28 29 ATOM 29 C LIG 1 6.383 -1.212 -0.814 0.00 0.00 -0.044 A ATOM 30 C LIG 1 6.536 -1.333 -2.201 0.00 0.00 +0.004 A ATOM 31 C LIG 1 7.314 -2.359 -2.739 0.00 0.00 +0.000 A ATOM 32 C LIG 1 7.943 -3.274 -1.896 0.00 0.00 +0.000 A ATOM 33 C LIG 1 7.794 -3.164 -0.515 0.00 0.00 +0.000 A ATOM 34 C LIG 1 7.016 -2.139 0.025 0.00 0.00 +0.004 A ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 5 26 TORSDOF 14