REMARK Name = BDB043233 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.315 -0.862 -2.016 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.781 -1.558 -0.925 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.960 -2.095 -1.766 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.703 -0.701 -0.870 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.567 0.126 0.031 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.892 -1.473 0.022 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 3.320 -2.890 0.468 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 2.381 -3.642 1.439 0.00 0.00 -0.009 C ATOM 9 C LIG 1 0.966 -3.881 0.904 0.00 0.00 +0.003 C ATOM 10 C LIG 1 0.192 -4.858 1.795 0.00 0.00 +0.000 C ATOM 11 C LIG 1 0.533 -4.727 3.282 0.00 0.00 +0.000 C ATOM 12 C LIG 1 1.068 -3.344 3.631 0.00 0.00 +0.000 C ATOM 13 C LIG 1 2.338 -3.004 2.844 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 4.089 -0.727 -0.634 0.00 0.00 +0.144 C BRANCH 14 15 ATOM 15 O LIG 1 4.492 -1.442 -1.817 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 5.181 -0.892 -2.239 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 3.747 0.725 -1.006 0.00 0.00 +0.102 C BRANCH 17 18 ATOM 18 S LIG 1 5.233 1.604 -1.622 0.00 0.00 -0.147 S BRANCH 18 19 ATOM 19 C LIG 1 5.879 2.213 -0.033 0.00 0.00 +0.189 C BRANCH 19 20 ATOM 20 C LIG 1 7.128 3.033 -0.259 0.00 0.00 +0.317 C ATOM 21 O LIG 1 8.263 2.574 -0.272 0.00 0.00 -0.250 OA BRANCH 20 22 ATOM 22 O LIG 1 6.810 4.345 -0.452 0.00 0.00 -0.464 OA BRANCH 22 24 ATOM 23 C LIG 1 7.425 6.619 -0.827 0.00 0.00 +0.048 C ATOM 24 C LIG 1 7.932 5.195 -0.712 0.00 0.00 +0.229 C ENDBRANCH 22 24 ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 25 ATOM 25 N LIG 1 -1.581 -0.241 -1.639 0.00 0.00 -0.302 N ATOM 26 H LIG 1 -1.666 0.041 -0.657 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 -2.745 -0.493 -2.324 0.00 0.00 +0.234 C ATOM 28 O LIG 1 -2.777 -1.201 -3.332 0.00 0.00 -0.274 OA BRANCH 27 29 ATOM 29 C LIG 1 -4.026 0.115 -1.720 0.00 0.00 +0.166 C BRANCH 29 30 ATOM 30 N LIG 1 -4.485 -0.682 -0.585 0.00 0.00 -0.269 N ATOM 31 H LIG 1 -5.434 -1.034 -0.594 0.00 0.00 +0.153 HD ATOM 32 C LIG 1 -3.856 -0.732 0.617 0.00 0.00 +0.401 C ATOM 33 O LIG 1 -2.767 -0.233 0.848 0.00 0.00 -0.226 OA BRANCH 32 34 ATOM 34 O LIG 1 -4.629 -1.411 1.491 0.00 0.00 -0.445 OA BRANCH 34 35 ATOM 35 C LIG 1 -4.187 -1.622 2.857 0.00 0.00 +0.107 C ATOM 36 C LIG 1 -2.917 -2.481 2.899 0.00 0.00 +0.055 C ATOM 37 C LIG 1 -5.332 -2.402 3.521 0.00 0.00 +0.055 C ATOM 38 C LIG 1 -4.006 -0.293 3.599 0.00 0.00 +0.055 C ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 29 30 BRANCH 29 39 ATOM 39 C LIG 1 -3.880 1.621 -1.441 0.00 0.00 +0.067 C BRANCH 39 40 ATOM 40 C LIG 1 -5.201 2.278 -1.111 0.00 0.00 -0.045 A ATOM 41 C LIG 1 -6.074 2.673 -2.134 0.00 0.00 +0.004 A ATOM 42 C LIG 1 -7.302 3.262 -1.827 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -7.670 3.460 -0.497 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -6.809 3.069 0.528 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -5.580 2.481 0.224 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 29 39 ENDBRANCH 27 29 ENDBRANCH 1 25 BRANCH 1 46 ATOM 46 C LIG 1 0.253 -0.351 -3.353 0.00 0.00 +0.086 C BRANCH 46 47 ATOM 47 C LIG 1 0.506 1.122 -3.454 0.00 0.00 +0.038 A ATOM 48 N LIG 1 1.023 1.686 -4.599 0.00 0.00 -0.348 N ATOM 49 H LIG 1 1.267 1.198 -5.450 0.00 0.00 +0.166 HD ATOM 50 C LIG 1 1.149 3.028 -4.386 0.00 0.00 +0.196 A ATOM 51 N LIG 1 0.740 3.364 -3.187 0.00 0.00 -0.244 NA ATOM 52 C LIG 1 0.336 2.193 -2.599 0.00 0.00 +0.133 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 21