REMARK Name = BDB049126 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.716 0.173 0.376 0.00 0.00 -0.326 N ATOM 2 C LIG 1 -2.076 -0.063 0.165 0.00 0.00 +0.034 A ATOM 3 C LIG 1 -3.056 0.384 1.094 0.00 0.00 -0.020 A ATOM 4 C LIG 1 -4.420 0.099 0.865 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -4.828 -0.573 -0.285 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -3.892 -0.983 -1.222 0.00 0.00 +0.012 A ATOM 7 C LIG 1 -2.659 1.142 2.367 0.00 0.00 -0.007 C ATOM 8 C LIG 1 -2.776 0.190 3.576 0.00 0.00 +0.016 C ATOM 9 C LIG 1 -3.562 2.370 2.623 0.00 0.00 +0.016 C ATOM 10 C LIG 1 -1.219 1.671 2.236 0.00 0.00 +0.030 C ATOM 11 C LIG 1 -2.538 -0.723 -0.994 0.00 0.00 +0.024 A ATOM 12 C LIG 1 -0.290 0.599 1.707 0.00 0.00 +0.106 C ENDROOT BRANCH 5 13 ATOM 13 C LIG 1 -6.273 -0.831 -0.515 0.00 0.00 +0.117 C ATOM 14 N LIG 1 -6.972 -1.671 0.198 0.00 0.00 -0.084 NA BRANCH 13 15 ATOM 15 C LIG 1 -6.959 -0.089 -1.626 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -8.188 -0.565 -2.105 0.00 0.00 +0.010 A ATOM 17 C LIG 1 -8.851 0.100 -3.139 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -8.295 1.248 -3.699 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -7.078 1.735 -3.224 0.00 0.00 +0.001 A ATOM 20 C LIG 1 -6.412 1.072 -2.189 0.00 0.00 +0.010 A ENDBRANCH 13 15 BRANCH 14 21 ATOM 21 O LIG 1 -6.195 -2.317 1.171 0.00 0.00 -0.397 OA ATOM 22 C LIG 1 -7.022 -3.241 1.867 0.00 0.00 +0.313 C ENDBRANCH 14 21 ENDBRANCH 5 13 BRANCH 1 23 ATOM 23 C LIG 1 0.325 -0.458 -0.451 0.00 0.00 +0.146 C BRANCH 23 24 ATOM 24 C LIG 1 0.712 0.442 -1.632 0.00 0.00 +0.248 C BRANCH 24 25 ATOM 25 O LIG 1 1.779 -0.134 -2.391 0.00 0.00 -0.490 OA BRANCH 25 29 ATOM 26 C LIG 1 5.808 0.404 -1.419 0.00 0.00 -0.044 A ATOM 27 C LIG 1 4.835 1.000 -0.607 0.00 0.00 +0.007 A ATOM 28 C LIG 1 3.473 0.850 -0.894 0.00 0.00 +0.046 A ATOM 29 C LIG 1 3.066 0.101 -1.997 0.00 0.00 +0.121 A ATOM 30 C LIG 1 4.036 -0.491 -2.809 0.00 0.00 +0.046 A ATOM 31 C LIG 1 5.396 -0.343 -2.527 0.00 0.00 +0.007 A BRANCH 26 32 ATOM 32 C LIG 1 7.275 0.562 -1.098 0.00 0.00 +0.078 C BRANCH 32 33 ATOM 33 C LIG 1 7.751 -0.266 0.105 0.00 0.00 +0.230 C BRANCH 33 34 ATOM 34 C LIG 1 7.834 -1.740 -0.305 0.00 0.00 +0.334 C ATOM 35 O LIG 1 8.791 -2.318 -0.794 0.00 0.00 -0.248 OA BRANCH 34 36 ATOM 36 O LIG 1 6.696 -2.420 -0.050 0.00 0.00 -0.479 OA ATOM 37 H LIG 1 6.881 -3.327 -0.372 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 38 ATOM 38 O LIG 1 9.017 0.279 0.500 0.00 0.00 -0.365 OA BRANCH 38 40 ATOM 39 C LIG 1 10.793 0.439 2.083 0.00 0.00 +0.034 C ATOM 40 C LIG 1 9.483 -0.242 1.743 0.00 0.00 +0.157 C ENDBRANCH 38 40 ENDBRANCH 33 38 ENDBRANCH 32 33 ENDBRANCH 26 32 ENDBRANCH 25 29 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 13