REMARK Name = BDB046127 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.482 0.997 -0.630 0.00 0.00 +0.022 C ATOM 2 C LIG 1 -2.810 1.211 -0.495 0.00 0.00 -0.011 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 -3.719 0.097 -0.141 0.00 0.00 -0.017 A ATOM 4 C LIG 1 -3.644 -0.525 1.110 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -4.520 -1.566 1.440 0.00 0.00 +0.012 A ATOM 6 C LIG 1 -5.496 -2.002 0.531 0.00 0.00 +0.017 A ATOM 7 C LIG 1 -5.571 -1.362 -0.715 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -4.696 -0.322 -1.048 0.00 0.00 +0.009 A BRANCH 6 9 ATOM 9 C LIG 1 -6.407 -3.089 0.883 0.00 0.00 +0.135 A ATOM 10 O LIG 1 -7.324 -3.448 -0.069 0.00 0.00 -0.463 OA ATOM 11 C LIG 1 -8.067 -4.462 0.442 0.00 0.00 +0.196 A ATOM 12 C LIG 1 -7.649 -4.771 1.713 0.00 0.00 +0.042 A ATOM 13 C LIG 1 -6.579 -3.888 1.999 0.00 0.00 +0.050 A ENDBRANCH 6 9 ENDBRANCH 2 3 BRANCH 2 14 ATOM 14 C LIG 1 -3.301 2.601 -0.691 0.00 0.00 -0.018 A ATOM 15 C LIG 1 -3.033 3.309 -1.873 0.00 0.00 +0.008 A ATOM 16 C LIG 1 -3.519 4.607 -2.050 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -4.283 5.207 -1.051 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -4.566 4.511 0.122 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -4.080 3.213 0.300 0.00 0.00 +0.008 A ENDBRANCH 2 14 BRANCH 1 20 ATOM 20 C LIG 1 -0.732 -0.302 -0.538 0.00 0.00 +0.257 C BRANCH 20 21 ATOM 21 O LIG 1 0.112 -0.288 0.614 0.00 0.00 -0.488 OA BRANCH 21 25 ATOM 22 C LIG 1 4.157 0.753 0.482 0.00 0.00 -0.044 A ATOM 23 C LIG 1 3.354 1.032 -0.630 0.00 0.00 +0.007 A ATOM 24 C LIG 1 1.994 0.701 -0.632 0.00 0.00 +0.046 A ATOM 25 C LIG 1 1.420 0.080 0.476 0.00 0.00 +0.121 A ATOM 26 C LIG 1 2.217 -0.189 1.591 0.00 0.00 +0.046 A ATOM 27 C LIG 1 3.575 0.139 1.597 0.00 0.00 +0.007 A BRANCH 22 28 ATOM 28 C LIG 1 5.627 1.093 0.475 0.00 0.00 +0.078 C BRANCH 28 29 ATOM 29 C LIG 1 6.534 -0.109 0.174 0.00 0.00 +0.230 C BRANCH 29 30 ATOM 30 C LIG 1 6.375 -0.520 -1.290 0.00 0.00 +0.334 C ATOM 31 O LIG 1 5.905 -1.574 -1.693 0.00 0.00 -0.248 OA BRANCH 30 32 ATOM 32 O LIG 1 6.831 0.393 -2.173 0.00 0.00 -0.479 OA ATOM 33 H LIG 1 6.704 -0.034 -3.044 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 29 30 BRANCH 29 34 ATOM 34 O LIG 1 7.877 0.283 0.486 0.00 0.00 -0.365 OA BRANCH 34 36 ATOM 35 C LIG 1 9.128 -1.738 -0.118 0.00 0.00 +0.034 C ATOM 36 C LIG 1 8.707 -0.769 0.972 0.00 0.00 +0.157 C ENDBRANCH 34 36 ENDBRANCH 29 34 ENDBRANCH 28 29 ENDBRANCH 22 28 ENDBRANCH 21 25 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 12