REMARK Name = BDB044397 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.752 0.745 1.819 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.637 -0.581 0.924 0.00 0.00 -0.308 N ATOM 3 H LIG 1 3.188 0.245 1.125 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.258 -0.488 1.030 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.510 -1.329 0.529 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.259 -1.662 0.150 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 3.244 -1.337 -1.378 0.00 0.00 +0.144 C BRANCH 7 8 ATOM 8 O LIG 1 3.491 -2.536 -2.120 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 2.682 -3.077 -2.047 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 4.264 -0.252 -1.768 0.00 0.00 +0.102 C BRANCH 10 11 ATOM 11 S LIG 1 3.879 0.639 -3.326 0.00 0.00 -0.155 S BRANCH 11 12 ATOM 12 C LIG 1 4.030 -0.692 -4.581 0.00 0.00 +0.040 C ATOM 13 C LIG 1 3.627 -0.099 -5.932 0.00 0.00 +0.018 C ATOM 14 C LIG 1 5.451 -1.245 -4.657 0.00 0.00 +0.018 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 15 ATOM 15 C LIG 1 4.637 -2.005 0.770 0.00 0.00 +0.028 C BRANCH 15 17 ATOM 16 C LIG 1 6.377 -3.276 -0.588 0.00 0.00 +0.007 C ATOM 17 C LIG 1 5.187 -3.393 0.366 0.00 0.00 -0.015 C ATOM 18 C LIG 1 5.618 -4.185 1.606 0.00 0.00 +0.007 C ENDBRANCH 15 17 ENDBRANCH 6 15 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 19 ATOM 19 N LIG 1 -0.705 0.798 1.753 0.00 0.00 -0.302 N ATOM 20 H LIG 1 -1.178 0.130 2.362 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 -1.359 1.266 0.638 0.00 0.00 +0.234 C ATOM 22 O LIG 1 -0.780 1.857 -0.273 0.00 0.00 -0.274 OA BRANCH 21 23 ATOM 23 C LIG 1 -2.862 0.932 0.608 0.00 0.00 +0.166 C BRANCH 23 24 ATOM 24 N LIG 1 -3.516 1.860 -0.309 0.00 0.00 -0.269 N ATOM 25 H LIG 1 -3.162 1.916 -1.257 0.00 0.00 +0.153 HD ATOM 26 C LIG 1 -4.066 3.023 0.138 0.00 0.00 +0.401 C ATOM 27 O LIG 1 -4.263 3.303 1.311 0.00 0.00 -0.226 OA BRANCH 26 28 ATOM 28 O LIG 1 -4.343 3.807 -0.928 0.00 0.00 -0.445 OA BRANCH 28 29 ATOM 29 C LIG 1 -4.943 5.113 -0.748 0.00 0.00 +0.107 C ATOM 30 C LIG 1 -5.117 5.663 -2.172 0.00 0.00 +0.055 C ATOM 31 C LIG 1 -6.324 5.010 -0.092 0.00 0.00 +0.055 C ATOM 32 C LIG 1 -4.011 6.051 0.029 0.00 0.00 +0.055 C ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 23 24 BRANCH 23 33 ATOM 33 C LIG 1 -3.038 -0.530 0.165 0.00 0.00 +0.067 C BRANCH 33 34 ATOM 34 C LIG 1 -4.438 -1.044 0.408 0.00 0.00 -0.045 A ATOM 35 C LIG 1 -5.383 -1.062 -0.624 0.00 0.00 +0.004 A ATOM 36 C LIG 1 -6.682 -1.514 -0.386 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -7.048 -1.948 0.887 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -6.116 -1.936 1.923 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -4.816 -1.487 1.686 0.00 0.00 +0.004 A ENDBRANCH 33 34 ENDBRANCH 23 33 ENDBRANCH 21 23 ENDBRANCH 1 19 BRANCH 1 40 ATOM 40 C LIG 1 1.235 0.705 3.276 0.00 0.00 +0.088 C BRANCH 40 41 ATOM 41 C LIG 1 0.770 -0.505 4.021 0.00 0.00 +0.061 A ATOM 42 N LIG 1 -0.570 -0.829 4.067 0.00 0.00 -0.241 NA ATOM 43 C LIG 1 -0.638 -1.935 4.771 0.00 0.00 +0.196 A ATOM 44 N LIG 1 0.597 -2.346 5.182 0.00 0.00 -0.351 N ATOM 45 H LIG 1 0.795 -3.172 5.731 0.00 0.00 +0.166 HD ATOM 46 C LIG 1 1.509 -1.438 4.716 0.00 0.00 +0.107 A ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 18