REMARK Name = BDB036619 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.431 -3.789 2.291 0.00 0.00 -0.196 N ATOM 2 H LIG 1 -0.843 -4.657 1.953 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.539 -3.257 1.451 0.00 0.00 +0.188 A ATOM 4 C LIG 1 1.279 -2.042 1.515 0.00 0.00 +0.068 A ATOM 5 C LIG 1 2.057 -2.080 0.366 0.00 0.00 +0.171 A ATOM 6 C LIG 1 2.950 -1.085 -0.036 0.00 0.00 +0.076 A ATOM 7 C LIG 1 3.075 0.026 0.806 0.00 0.00 +0.078 A ATOM 8 C LIG 1 2.300 0.089 1.976 0.00 0.00 +0.139 A ATOM 9 O LIG 1 1.814 -3.231 -0.309 0.00 0.00 -0.353 OA ATOM 10 C LIG 1 1.415 -0.925 2.358 0.00 0.00 +0.062 A ATOM 11 N LIG 1 0.881 -3.979 0.377 0.00 0.00 -0.061 NA BRANCH 8 12 ATOM 12 O LIG 1 2.422 1.171 2.809 0.00 0.00 -0.505 OA ATOM 13 H LIG 1 3.235 1.632 2.526 0.00 0.00 +0.292 HD ENDBRANCH 8 12 BRANCH 7 14 ATOM 14 N LIG 1 3.879 1.152 0.470 0.00 0.00 -0.297 N ATOM 15 H LIG 1 3.263 1.925 0.206 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 5.056 1.076 -0.201 0.00 0.00 +0.119 A ATOM 17 N LIG 1 5.965 0.064 -0.009 0.00 0.00 -0.264 N ATOM 18 H LIG 1 5.886 -0.725 0.622 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 7.071 0.180 -0.764 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 6.868 1.319 -1.429 0.00 0.00 +0.068 A ATOM 21 C LIG 1 5.641 1.930 -1.106 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 7.895 1.906 -2.430 0.00 0.00 +0.040 C ATOM 23 C LIG 1 7.510 2.059 -3.880 0.00 0.00 +0.010 C ATOM 24 C LIG 1 8.499 1.005 -3.477 0.00 0.00 +0.010 C ENDBRANCH 20 22 ENDBRANCH 14 16 ENDBRANCH 7 14 ENDBRANCH 1 3 BRANCH 1 25 ATOM 25 S LIG 1 -1.527 -2.901 3.194 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -2.615 -3.805 3.517 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -0.775 -2.271 4.257 0.00 0.00 -0.150 OA BRANCH 25 29 ATOM 28 C LIG 1 -2.171 -0.334 2.326 0.00 0.00 +0.151 A ATOM 29 C LIG 1 -2.178 -1.706 2.049 0.00 0.00 +0.191 A ATOM 30 C LIG 1 -2.717 -2.170 0.840 0.00 0.00 +0.151 A ATOM 31 C LIG 1 -3.173 -1.272 -0.131 0.00 0.00 +0.053 A ATOM 32 C LIG 1 -3.150 0.105 0.111 0.00 0.00 -0.021 A ATOM 33 C LIG 1 -2.663 0.553 1.356 0.00 0.00 +0.053 A BRANCH 32 34 ATOM 34 C LIG 1 -3.650 1.140 -0.892 0.00 0.00 +0.113 C ATOM 35 N LIG 1 -4.867 1.857 -0.412 0.00 0.00 -0.294 NA ATOM 36 C LIG 1 -6.007 0.970 -0.167 0.00 0.00 +0.105 C ATOM 37 C LIG 1 -5.214 2.903 -1.401 0.00 0.00 +0.113 C ATOM 38 C LIG 1 -5.303 2.395 -2.850 0.00 0.00 +0.175 C ATOM 39 O LIG 1 -4.093 1.740 -3.249 0.00 0.00 -0.377 OA ATOM 40 C LIG 1 -3.786 0.653 -2.362 0.00 0.00 +0.183 C ENDBRANCH 32 34 BRANCH 28 42 ATOM 41 C LIG 1 -1.372 1.450 3.704 0.00 0.00 +0.277 C ATOM 42 O LIG 1 -1.731 0.081 3.548 0.00 0.00 -0.493 OA ENDBRANCH 28 42 BRANCH 30 43 ATOM 43 O LIG 1 -2.740 -3.510 0.549 0.00 0.00 -0.493 OA ATOM 44 C LIG 1 -4.078 -4.018 0.565 0.00 0.00 +0.277 C ENDBRANCH 30 43 ENDBRANCH 25 29 ENDBRANCH 1 25 TORSDOF 10