REMARK Name = BDB053625 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.677 -0.927 0.554 0.00 0.00 -0.043 A ATOM 2 C LIG 1 -1.040 0.320 0.456 0.00 0.00 +0.053 A ATOM 3 C LIG 1 0.323 0.408 0.146 0.00 0.00 +0.162 A ATOM 4 C LIG 1 1.067 -0.771 -0.055 0.00 0.00 +0.162 A ATOM 5 C LIG 1 0.431 -2.013 0.040 0.00 0.00 +0.050 A ATOM 6 C LIG 1 -0.931 -2.089 0.339 0.00 0.00 +0.007 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -3.153 -1.010 0.871 0.00 0.00 +0.050 C BRANCH 7 8 ATOM 8 C LIG 1 -4.046 -0.696 -0.342 0.00 0.00 +0.102 C BRANCH 8 9 ATOM 9 C LIG 1 -3.902 -1.796 -1.369 0.00 0.00 +0.308 C ATOM 10 O LIG 1 -3.983 -2.997 -1.169 0.00 0.00 -0.251 OA BRANCH 9 11 ATOM 11 O LIG 1 -3.692 -1.320 -2.611 0.00 0.00 -0.480 OA ATOM 12 H LIG 1 -3.605 -2.122 -3.167 0.00 0.00 +0.295 HD ENDBRANCH 9 11 ENDBRANCH 8 9 BRANCH 8 13 ATOM 13 C LIG 1 -5.518 -0.578 0.091 0.00 0.00 +0.015 C BRANCH 13 14 ATOM 14 C LIG 1 -6.425 -0.071 -1.037 0.00 0.00 +0.001 C BRANCH 14 16 ATOM 15 C LIG 1 -8.610 -1.029 -0.131 0.00 0.00 +0.004 C ATOM 16 C LIG 1 -7.857 0.214 -0.578 0.00 0.00 -0.003 C ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 8 13 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 17 ATOM 17 O LIG 1 1.023 1.584 0.040 0.00 0.00 -0.488 OA BRANCH 17 18 ATOM 18 C LIG 1 0.310 2.819 -0.006 0.00 0.00 +0.234 C BRANCH 18 19 ATOM 19 C LIG 1 0.169 3.408 1.398 0.00 0.00 +0.076 C BRANCH 19 20 ATOM 20 C LIG 1 -0.614 4.696 1.393 0.00 0.00 -0.044 A ATOM 21 C LIG 1 -1.995 4.688 1.628 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -2.723 5.878 1.601 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -2.079 7.085 1.336 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -0.706 7.103 1.098 0.00 0.00 +0.000 A ATOM 25 C LIG 1 0.024 5.914 1.124 0.00 0.00 +0.004 A ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 3 17 BRANCH 4 26 ATOM 26 O LIG 1 2.398 -0.601 -0.344 0.00 0.00 -0.488 OA BRANCH 26 27 ATOM 27 C LIG 1 3.198 -1.770 -0.516 0.00 0.00 +0.229 C BRANCH 27 28 ATOM 28 C LIG 1 4.630 -1.315 -0.802 0.00 0.00 +0.044 C BRANCH 28 29 ATOM 29 C LIG 1 5.598 -2.475 -1.101 0.00 0.00 -0.008 C ATOM 30 C LIG 1 5.683 -3.462 0.080 0.00 0.00 +0.003 C ATOM 31 C LIG 1 6.996 -4.234 0.081 0.00 0.00 +0.000 C ATOM 32 C LIG 1 8.198 -3.301 0.236 0.00 0.00 +0.000 C ATOM 33 C LIG 1 7.964 -1.907 -0.346 0.00 0.00 +0.000 C ATOM 34 C LIG 1 6.985 -1.939 -1.514 0.00 0.00 +0.003 C ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 4 26 TORSDOF 15