REMARK Name = BDB046674 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.248 0.486 -2.253 0.00 0.00 -0.492 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.040 0.536 -1.802 0.00 0.00 +0.121 A ATOM 3 C LIG 1 -2.173 0.118 -2.498 0.00 0.00 +0.046 A ATOM 4 C LIG 1 -3.440 0.227 -1.913 0.00 0.00 +0.007 A ATOM 5 C LIG 1 -3.590 0.752 -0.623 0.00 0.00 -0.043 A ATOM 6 C LIG 1 -2.450 1.185 0.064 0.00 0.00 +0.007 A ATOM 7 C LIG 1 -1.188 1.075 -0.523 0.00 0.00 +0.046 A BRANCH 5 8 ATOM 8 C LIG 1 -4.960 0.858 0.014 0.00 0.00 +0.094 C BRANCH 8 9 ATOM 9 C LIG 1 -5.393 -0.336 0.914 0.00 0.00 +0.207 C ATOM 10 C LIG 1 -5.417 -1.647 0.108 0.00 0.00 +0.068 C BRANCH 9 11 ATOM 11 C LIG 1 -4.446 -0.424 2.120 0.00 0.00 +0.349 C ATOM 12 O LIG 1 -4.311 0.420 2.997 0.00 0.00 -0.246 OA BRANCH 11 13 ATOM 13 O LIG 1 -3.690 -1.541 2.173 0.00 0.00 -0.478 OA ATOM 14 H LIG 1 -3.146 -1.421 2.979 0.00 0.00 +0.295 HD ENDBRANCH 11 13 ENDBRANCH 9 11 BRANCH 9 15 ATOM 15 O LIG 1 -6.733 -0.262 1.480 0.00 0.00 -0.474 OA BRANCH 15 16 ATOM 16 C LIG 1 -7.391 0.926 1.397 0.00 0.00 +0.122 A ATOM 17 C LIG 1 -7.183 1.922 2.347 0.00 0.00 +0.046 A ATOM 18 C LIG 1 -7.900 3.116 2.264 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -8.836 3.299 1.246 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -9.066 2.284 0.316 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -8.349 1.090 0.398 0.00 0.00 +0.046 A ENDBRANCH 15 16 ENDBRANCH 9 15 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 22 ATOM 22 C LIG 1 0.481 -0.177 -3.496 0.00 0.00 +0.235 C BRANCH 22 23 ATOM 23 C LIG 1 1.984 -0.208 -3.779 0.00 0.00 +0.100 C BRANCH 23 26 ATOM 24 C LIG 1 1.964 -3.579 -3.500 0.00 0.00 +0.088 C ATOM 25 C LIG 1 2.703 -2.510 -2.808 0.00 0.00 +0.126 A ATOM 26 C LIG 1 2.736 -1.133 -2.886 0.00 0.00 +0.086 A ATOM 27 N LIG 1 3.653 -0.648 -1.980 0.00 0.00 -0.214 NA ATOM 28 C LIG 1 4.117 -1.724 -1.371 0.00 0.00 +0.228 A ATOM 29 O LIG 1 3.580 -2.897 -1.835 0.00 0.00 -0.440 OA BRANCH 28 30 ATOM 30 C LIG 1 5.105 -1.825 -0.301 0.00 0.00 +0.037 A ATOM 31 C LIG 1 5.662 -0.652 0.239 0.00 0.00 +0.021 A ATOM 32 C LIG 1 6.618 -0.691 1.270 0.00 0.00 -0.017 A ATOM 33 C LIG 1 7.010 -1.948 1.756 0.00 0.00 +0.008 A ATOM 34 C LIG 1 6.468 -3.123 1.233 0.00 0.00 +0.001 A ATOM 35 C LIG 1 5.521 -3.061 0.210 0.00 0.00 +0.013 A BRANCH 32 36 ATOM 36 C LIG 1 7.191 0.549 1.822 0.00 0.00 -0.018 A ATOM 37 C LIG 1 7.194 0.794 3.205 0.00 0.00 +0.008 A ATOM 38 C LIG 1 7.738 1.971 3.729 0.00 0.00 +0.001 A ATOM 39 C LIG 1 8.289 2.923 2.876 0.00 0.00 +0.000 A ATOM 40 C LIG 1 8.296 2.701 1.502 0.00 0.00 +0.001 A ATOM 41 C LIG 1 7.751 1.525 0.980 0.00 0.00 +0.008 A ENDBRANCH 32 36 ENDBRANCH 28 30 ENDBRANCH 23 26 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 12