REMARK Name = BDB049124 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.100 1.811 -0.420 0.00 0.00 -0.326 N ATOM 2 C LIG 1 -3.179 1.011 -0.043 0.00 0.00 +0.034 A ATOM 3 C LIG 1 -4.302 1.554 0.630 0.00 0.00 -0.020 A ATOM 4 C LIG 1 -5.394 0.716 0.967 0.00 0.00 +0.012 A ATOM 5 C LIG 1 -5.389 -0.662 0.709 0.00 0.00 -0.015 A ATOM 6 C LIG 1 -4.267 -1.194 0.073 0.00 0.00 +0.008 A ATOM 7 C LIG 1 -4.375 3.048 0.975 0.00 0.00 -0.007 C ATOM 8 C LIG 1 -4.877 3.294 2.417 0.00 0.00 +0.016 C ATOM 9 C LIG 1 -5.343 3.742 -0.005 0.00 0.00 +0.016 C ATOM 10 C LIG 1 -2.973 3.679 0.883 0.00 0.00 +0.030 C ATOM 11 C LIG 1 -3.191 -0.374 -0.287 0.00 0.00 +0.024 A ATOM 12 C LIG 1 -2.266 3.260 -0.389 0.00 0.00 +0.106 C ENDROOT BRANCH 1 13 ATOM 13 C LIG 1 -1.008 1.308 -1.266 0.00 0.00 +0.146 C BRANCH 13 14 ATOM 14 C LIG 1 0.122 0.714 -0.418 0.00 0.00 +0.248 C BRANCH 14 15 ATOM 15 O LIG 1 1.156 0.262 -1.298 0.00 0.00 -0.490 OA BRANCH 15 19 ATOM 16 C LIG 1 4.645 -1.476 0.207 0.00 0.00 -0.044 A ATOM 17 C LIG 1 4.433 -1.287 -1.162 0.00 0.00 +0.007 A ATOM 18 C LIG 1 3.250 -0.702 -1.618 0.00 0.00 +0.046 A ATOM 19 C LIG 1 2.262 -0.296 -0.718 0.00 0.00 +0.121 A ATOM 20 C LIG 1 2.468 -0.483 0.648 0.00 0.00 +0.046 A ATOM 21 C LIG 1 3.653 -1.070 1.108 0.00 0.00 +0.007 A BRANCH 16 22 ATOM 22 C LIG 1 5.931 -2.089 0.707 0.00 0.00 +0.078 C BRANCH 22 23 ATOM 23 C LIG 1 6.918 -1.067 1.291 0.00 0.00 +0.230 C BRANCH 23 24 ATOM 24 C LIG 1 7.387 -0.085 0.210 0.00 0.00 +0.337 C ATOM 25 O LIG 1 7.293 1.134 0.311 0.00 0.00 -0.248 OA BRANCH 24 26 ATOM 26 O LIG 1 7.966 -0.735 -0.839 0.00 0.00 -0.463 OA BRANCH 26 28 ATOM 27 C LIG 1 9.040 -0.733 -2.971 0.00 0.00 +0.048 C ATOM 28 C LIG 1 8.445 0.129 -1.875 0.00 0.00 +0.229 C ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 23 24 BRANCH 23 29 ATOM 29 O LIG 1 7.992 -1.802 1.890 0.00 0.00 -0.365 OA BRANCH 29 30 ATOM 30 C LIG 1 8.841 -0.980 2.691 0.00 0.00 +0.157 C ATOM 31 C LIG 1 9.901 -1.864 3.319 0.00 0.00 +0.034 C ENDBRANCH 29 30 ENDBRANCH 23 29 ENDBRANCH 22 23 ENDBRANCH 16 22 ENDBRANCH 15 19 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 1 13 BRANCH 5 32 ATOM 32 C LIG 1 -6.565 -1.573 1.054 0.00 0.00 +0.210 C BRANCH 32 33 ATOM 33 C LIG 1 -7.494 -1.863 -0.122 0.00 0.00 -0.015 A ATOM 34 C LIG 1 -7.982 -0.841 -0.956 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -8.835 -1.135 -2.021 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -9.220 -2.450 -2.268 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -8.755 -3.475 -1.448 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -7.902 -3.184 -0.381 0.00 0.00 +0.006 A ENDBRANCH 32 33 BRANCH 32 39 ATOM 39 N LIG 1 -7.263 -1.151 2.330 0.00 0.00 -0.056 NA ATOM 40 O LIG 1 -8.439 -0.798 2.181 0.00 0.00 -0.148 OA ENDBRANCH 32 39 ENDBRANCH 5 32 TORSDOF 14