REMARK Name = BDB048427 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.704 -1.027 -0.817 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -0.466 -1.794 -0.848 0.00 0.00 +0.050 A ATOM 3 C LIG 1 -1.625 -1.319 -1.480 0.00 0.00 -0.030 A ATOM 4 C LIG 1 -1.591 -0.063 -2.098 0.00 0.00 +0.005 A ATOM 5 C LIG 1 -0.427 0.705 -2.071 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.719 0.225 -1.432 0.00 0.00 +0.045 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 1.751 -1.614 -0.160 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 2.964 -0.862 -0.071 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 3.980 -1.692 0.707 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 5.346 -0.477 3.531 0.00 0.00 +0.088 C ATOM 11 C LIG 1 5.772 -0.468 2.121 0.00 0.00 +0.126 A ATOM 12 C LIG 1 5.244 -0.952 0.944 0.00 0.00 +0.086 A ATOM 13 N LIG 1 6.089 -0.644 -0.098 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 7.089 0.004 0.471 0.00 0.00 +0.228 A ATOM 15 O LIG 1 6.955 0.149 1.828 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 8.286 0.575 -0.141 0.00 0.00 +0.037 A ATOM 17 C LIG 1 8.481 0.454 -1.526 0.00 0.00 +0.013 A ATOM 18 C LIG 1 9.616 0.991 -2.139 0.00 0.00 +0.001 A ATOM 19 C LIG 1 10.572 1.656 -1.375 0.00 0.00 +0.000 A ATOM 20 C LIG 1 10.395 1.785 0.001 0.00 0.00 +0.001 A ATOM 21 C LIG 1 9.259 1.248 0.614 0.00 0.00 +0.013 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 22 ATOM 22 C LIG 1 -2.883 -2.163 -1.518 0.00 0.00 +0.120 C BRANCH 22 23 ATOM 23 N LIG 1 -4.071 -1.450 -1.008 0.00 0.00 -0.284 NA BRANCH 23 24 ATOM 24 C LIG 1 -3.986 -1.282 0.456 0.00 0.00 +0.120 C BRANCH 24 25 ATOM 25 C LIG 1 -5.024 -0.328 1.012 0.00 0.00 -0.033 A ATOM 26 C LIG 1 -5.160 0.965 0.479 0.00 0.00 +0.013 A ATOM 27 C LIG 1 -6.104 1.870 0.991 0.00 0.00 -0.018 A ATOM 28 C LIG 1 -6.927 1.474 2.069 0.00 0.00 -0.018 A ATOM 29 C LIG 1 -7.870 2.380 2.581 0.00 0.00 +0.008 A ATOM 30 C LIG 1 -8.001 3.658 2.036 0.00 0.00 +0.001 A ATOM 31 C LIG 1 -7.191 4.047 0.973 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -6.782 0.185 2.605 0.00 0.00 +0.009 A ATOM 33 C LIG 1 -6.248 3.159 0.453 0.00 0.00 +0.008 A ATOM 34 C LIG 1 -5.839 -0.705 2.085 0.00 0.00 +0.005 A ENDBRANCH 24 25 ENDBRANCH 23 24 BRANCH 23 35 ATOM 35 C LIG 1 -5.311 -2.175 -1.377 0.00 0.00 +0.206 C BRANCH 35 36 ATOM 36 C LIG 1 -5.561 -2.158 -2.877 0.00 0.00 +0.319 C ATOM 37 O LIG 1 -5.772 -3.140 -3.573 0.00 0.00 -0.250 OA BRANCH 36 38 ATOM 38 O LIG 1 -5.559 -0.925 -3.425 0.00 0.00 -0.480 OA ATOM 39 H LIG 1 -5.732 -1.082 -4.374 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 23 35 ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 12