REMARK Name = BDB020413 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.501 0.746 0.539 0.00 0.00 -0.282 N ATOM 2 C LIG 1 -3.497 -0.576 1.182 0.00 0.00 +0.141 C ATOM 3 C LIG 1 -2.548 -1.600 0.538 0.00 0.00 +0.179 C ATOM 4 N LIG 1 -1.216 -1.050 0.212 0.00 0.00 -0.286 N ATOM 5 C LIG 1 -0.168 -1.954 0.151 0.00 0.00 +0.233 C ATOM 6 O LIG 1 -0.414 -3.159 0.333 0.00 0.00 -0.274 OA ATOM 7 C LIG 1 -1.185 0.341 -0.243 0.00 0.00 +0.127 C ATOM 8 C LIG 1 -2.558 0.963 -0.560 0.00 0.00 +0.128 C ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 -6.165 3.404 2.973 0.00 0.00 +0.037 C ATOM 10 C LIG 1 -6.261 2.672 1.637 0.00 0.00 +0.152 C ATOM 11 C LIG 1 -5.672 3.488 0.487 0.00 0.00 +0.231 C ATOM 12 O LIG 1 -4.500 2.771 0.111 0.00 0.00 -0.455 OA ATOM 13 C LIG 1 -4.510 1.623 0.831 0.00 0.00 +0.282 C ATOM 14 N LIG 1 -5.442 1.451 1.711 0.00 0.00 -0.230 NA BRANCH 11 15 ATOM 15 C LIG 1 -6.588 3.634 -0.710 0.00 0.00 -0.005 A ATOM 16 C LIG 1 -7.033 4.906 -1.103 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -7.886 5.055 -2.198 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -8.312 3.935 -2.910 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -7.883 2.667 -2.531 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -7.023 2.518 -1.441 0.00 0.00 +0.007 A ENDBRANCH 11 15 ENDBRANCH 1 13 BRANCH 3 21 ATOM 21 C LIG 1 -3.192 -2.235 -0.720 0.00 0.00 +0.235 C ATOM 22 N LIG 1 -4.192 -3.147 -0.458 0.00 0.00 -0.309 N ATOM 23 H LIG 1 -4.298 -3.527 0.478 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 -2.869 -1.937 -1.870 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 -4.810 -3.867 -1.548 0.00 0.00 +0.146 C BRANCH 25 26 ATOM 26 C LIG 1 -5.921 -4.702 -1.001 0.00 0.00 +0.007 A ATOM 27 S LIG 1 -7.498 -4.043 -0.845 0.00 0.00 -0.100 S ATOM 28 C LIG 1 -8.118 -5.520 -0.243 0.00 0.00 +0.045 A ATOM 29 C LIG 1 -7.143 -6.483 -0.123 0.00 0.00 +0.008 A ATOM 30 C LIG 1 -5.869 -6.007 -0.550 0.00 0.00 +0.013 A ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 3 21 BRANCH 5 31 ATOM 31 C LIG 1 1.291 -1.522 -0.251 0.00 0.00 +0.141 C BRANCH 31 32 ATOM 32 N LIG 1 2.206 -2.702 -0.107 0.00 0.00 -0.303 NA ATOM 33 H LIG 1 1.662 -3.516 -0.407 0.00 0.00 +0.123 HD BRANCH 32 34 ATOM 34 C LIG 1 2.746 -2.980 1.237 0.00 0.00 +0.054 C ATOM 35 C LIG 1 4.045 -3.789 1.069 0.00 0.00 +0.019 C ATOM 36 C LIG 1 4.779 -3.973 2.404 0.00 0.00 +0.002 C ATOM 37 C LIG 1 3.865 -3.881 3.626 0.00 0.00 +0.000 C ATOM 38 C LIG 1 2.483 -4.452 3.335 0.00 0.00 +0.002 C ATOM 39 C LIG 1 1.785 -3.749 2.164 0.00 0.00 +0.019 C ENDBRANCH 32 34 ENDBRANCH 31 32 BRANCH 31 40 ATOM 40 C LIG 1 1.863 -0.232 0.371 0.00 0.00 +0.031 C BRANCH 40 41 ATOM 41 C LIG 1 3.315 0.129 -0.041 0.00 0.00 -0.007 C ATOM 42 C LIG 1 3.488 0.239 -1.564 0.00 0.00 +0.019 C ATOM 43 C LIG 1 4.880 0.746 -1.944 0.00 0.00 +0.085 C ATOM 44 N LIG 1 5.159 2.042 -1.303 0.00 0.00 -0.299 NA ATOM 45 C LIG 1 5.121 1.907 0.158 0.00 0.00 +0.085 C ATOM 46 C LIG 1 3.732 1.454 0.619 0.00 0.00 +0.019 C BRANCH 44 47 ATOM 47 C LIG 1 6.394 2.659 -1.833 0.00 0.00 +0.057 C ATOM 48 C LIG 1 6.370 4.189 -1.606 0.00 0.00 +0.019 C ATOM 49 C LIG 1 7.744 4.801 -1.856 0.00 0.00 +0.002 C ATOM 50 C LIG 1 8.787 4.264 -0.873 0.00 0.00 +0.000 C ATOM 51 C LIG 1 8.478 2.858 -0.359 0.00 0.00 +0.002 C ATOM 52 C LIG 1 7.733 2.021 -1.392 0.00 0.00 +0.019 C ENDBRANCH 44 47 ENDBRANCH 40 41 ENDBRANCH 31 40 ENDBRANCH 5 31 TORSDOF 11