REMARK Name = BDB044445 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.760 0.568 -1.046 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -0.908 1.363 -1.656 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.779 0.172 -0.210 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.603 -0.582 0.750 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -3.191 0.671 -0.575 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -4.105 -0.058 0.306 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -3.672 -0.454 1.138 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -5.466 -0.051 0.152 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -6.023 0.516 -0.784 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -6.222 -0.785 1.274 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -7.613 -0.372 1.265 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -8.183 -0.651 0.478 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -7.966 0.848 1.764 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -7.229 1.576 2.417 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -9.241 1.108 1.403 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -9.913 2.313 1.849 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -9.220 3.570 1.314 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -11.320 2.219 1.242 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -10.040 2.337 3.377 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -6.036 -2.306 1.201 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -6.526 -2.962 -0.069 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -5.658 -3.135 -1.158 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -6.105 -3.751 -2.328 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -7.423 -4.197 -2.421 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -8.298 -4.026 -1.348 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -7.851 -3.412 -0.176 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -3.345 2.201 -0.482 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 C LIG 1 -3.227 2.743 0.903 0.00 0.00 +0.038 A ATOM 29 N LIG 1 -4.264 2.776 1.806 0.00 0.00 -0.348 N ATOM 30 H LIG 1 -5.219 2.473 1.663 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 -3.780 3.326 2.962 0.00 0.00 +0.196 A ATOM 32 N LIG 1 -2.510 3.646 2.852 0.00 0.00 -0.244 NA ATOM 33 C LIG 1 -2.163 3.311 1.571 0.00 0.00 +0.133 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 0.655 0.219 -0.815 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 1.174 0.929 0.468 0.00 0.00 +0.143 C BRANCH 35 36 ATOM 36 O LIG 1 1.105 2.354 0.262 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 1.324 2.777 1.111 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 2.566 0.546 0.974 0.00 0.00 +0.129 C BRANCH 38 39 ATOM 39 C LIG 1 3.688 0.617 -0.044 0.00 0.00 +0.216 C ATOM 40 N LIG 1 4.935 0.583 0.544 0.00 0.00 -0.304 N ATOM 41 H LIG 1 5.001 0.292 1.511 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 3.525 0.657 -1.257 0.00 0.00 -0.276 OA BRANCH 40 43 ATOM 43 C LIG 1 6.144 0.390 -0.250 0.00 0.00 +0.159 C BRANCH 43 44 ATOM 44 C LIG 1 6.732 -0.982 0.143 0.00 0.00 +0.234 C ATOM 45 N LIG 1 7.575 -1.530 -0.800 0.00 0.00 -0.307 N ATOM 46 H LIG 1 7.869 -0.949 -1.577 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 6.489 -1.514 1.227 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 8.381 -2.708 -0.520 0.00 0.00 +0.100 C ATOM 49 C LIG 1 8.318 -3.673 -1.705 0.00 0.00 +0.033 C BRANCH 48 50 ATOM 50 C LIG 1 9.783 -2.261 -0.139 0.00 0.00 -0.027 A ATOM 51 C LIG 1 10.046 -1.934 1.204 0.00 0.00 +0.005 A ATOM 52 C LIG 1 11.301 -1.463 1.593 0.00 0.00 +0.000 A ATOM 53 C LIG 1 12.312 -1.310 0.647 0.00 0.00 +0.000 A ATOM 54 C LIG 1 12.073 -1.639 -0.684 0.00 0.00 +0.000 A ATOM 55 C LIG 1 10.814 -2.100 -1.078 0.00 0.00 +0.005 A ENDBRANCH 48 50 ENDBRANCH 45 48 ENDBRANCH 43 44 BRANCH 43 56 ATOM 56 C LIG 1 7.174 1.494 0.030 0.00 0.00 +0.034 C BRANCH 56 57 ATOM 57 C LIG 1 6.720 2.904 -0.395 0.00 0.00 -0.015 C ATOM 58 C LIG 1 6.507 3.022 -1.905 0.00 0.00 +0.007 C ATOM 59 C LIG 1 7.754 3.939 0.059 0.00 0.00 +0.007 C ENDBRANCH 56 57 ENDBRANCH 43 56 ENDBRANCH 40 43 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 34 35 BRANCH 34 60 ATOM 60 C LIG 1 0.892 -1.310 -0.826 0.00 0.00 +0.028 C BRANCH 60 62 ATOM 61 C LIG 1 1.059 -1.560 -3.359 0.00 0.00 +0.007 C ATOM 62 C LIG 1 0.369 -2.041 -2.082 0.00 0.00 -0.015 C ATOM 63 C LIG 1 0.570 -3.551 -1.925 0.00 0.00 +0.007 C ENDBRANCH 60 62 ENDBRANCH 34 60 ENDBRANCH 1 34 TORSDOF 23