REMARK Name = BDB044136 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.225 -1.823 0.305 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.538 -1.115 -0.217 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.810 -1.755 0.518 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.195 -0.926 -0.500 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.831 -0.142 -1.376 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.564 -0.260 -0.808 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -3.598 1.142 -0.119 0.00 0.00 +0.144 C BRANCH 7 8 ATOM 8 O LIG 1 -4.384 2.024 -0.932 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 -3.854 2.212 -1.729 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -4.190 1.097 1.300 0.00 0.00 +0.102 C BRANCH 10 11 ATOM 11 S LIG 1 -3.438 2.261 2.503 0.00 0.00 -0.155 S BRANCH 11 13 ATOM 12 C LIG 1 -5.583 3.905 1.656 0.00 0.00 +0.018 C ATOM 13 C LIG 1 -4.103 3.904 2.015 0.00 0.00 +0.040 C ATOM 14 C LIG 1 -3.239 4.562 0.946 0.00 0.00 +0.018 C ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 15 ATOM 15 C LIG 1 -4.941 -0.960 -0.809 0.00 0.00 +0.028 C BRANCH 15 16 ATOM 16 C LIG 1 -4.995 -2.291 -1.601 0.00 0.00 -0.009 C ATOM 17 C LIG 1 -4.710 -2.136 -3.104 0.00 0.00 +0.003 C ATOM 18 C LIG 1 -5.830 -1.413 -3.848 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -7.176 -2.098 -3.632 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -7.496 -2.283 -2.151 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -6.359 -2.982 -1.407 0.00 0.00 +0.003 C ENDBRANCH 15 16 ENDBRANCH 6 15 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 22 ATOM 22 N LIG 1 1.151 -1.669 -0.180 0.00 0.00 -0.302 N ATOM 23 H LIG 1 1.493 -2.386 -0.806 0.00 0.00 +0.150 HD ATOM 24 C LIG 1 1.931 -0.558 0.058 0.00 0.00 +0.234 C ATOM 25 O LIG 1 1.556 0.399 0.732 0.00 0.00 -0.274 OA BRANCH 24 26 ATOM 26 C LIG 1 3.342 -0.637 -0.555 0.00 0.00 +0.166 C BRANCH 26 27 ATOM 27 N LIG 1 3.907 0.697 -0.653 0.00 0.00 -0.269 N ATOM 28 H LIG 1 3.564 1.411 -0.020 0.00 0.00 +0.153 HD ATOM 29 C LIG 1 5.037 0.970 -1.349 0.00 0.00 +0.401 C ATOM 30 O LIG 1 5.630 0.164 -2.049 0.00 0.00 -0.226 OA BRANCH 29 31 ATOM 31 O LIG 1 5.396 2.252 -1.118 0.00 0.00 -0.445 OA BRANCH 31 32 ATOM 32 C LIG 1 6.614 2.797 -1.685 0.00 0.00 +0.107 C ATOM 33 C LIG 1 6.549 2.821 -3.216 0.00 0.00 +0.055 C ATOM 34 C LIG 1 7.848 2.046 -1.173 0.00 0.00 +0.055 C ATOM 35 C LIG 1 6.670 4.243 -1.169 0.00 0.00 +0.055 C ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 26 27 BRANCH 26 36 ATOM 36 C LIG 1 4.230 -1.639 0.215 0.00 0.00 +0.067 C BRANCH 36 37 ATOM 37 C LIG 1 4.900 -1.103 1.464 0.00 0.00 -0.045 A ATOM 38 C LIG 1 4.158 -0.779 2.605 0.00 0.00 +0.004 A ATOM 39 C LIG 1 4.790 -0.276 3.744 0.00 0.00 +0.000 A ATOM 40 C LIG 1 6.171 -0.098 3.757 0.00 0.00 +0.000 A ATOM 41 C LIG 1 6.921 -0.417 2.628 0.00 0.00 +0.000 A ATOM 42 C LIG 1 6.290 -0.917 1.488 0.00 0.00 +0.004 A ENDBRANCH 36 37 ENDBRANCH 26 36 ENDBRANCH 24 26 ENDBRANCH 1 22 BRANCH 1 43 ATOM 43 C LIG 1 -0.389 -1.646 1.825 0.00 0.00 +0.088 C BRANCH 43 44 ATOM 44 C LIG 1 0.396 -2.634 2.622 0.00 0.00 +0.061 A ATOM 45 N LIG 1 0.620 -3.912 2.159 0.00 0.00 -0.241 NA ATOM 46 C LIG 1 1.346 -4.498 3.083 0.00 0.00 +0.196 A ATOM 47 N LIG 1 1.582 -3.664 4.138 0.00 0.00 -0.351 N ATOM 48 H LIG 1 2.118 -3.890 4.966 0.00 0.00 +0.166 HD ATOM 49 C LIG 1 0.971 -2.472 3.864 0.00 0.00 +0.107 A ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 18