REMARK Name = BDB017531 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.257 -1.770 -1.006 0.00 0.00 +0.060 A ATOM 2 C LIG 1 -1.154 -1.501 -2.075 0.00 0.00 +0.008 A ATOM 3 C LIG 1 -1.979 -0.348 -2.005 0.00 0.00 +0.026 A ATOM 4 C LIG 1 -2.854 -0.068 -3.078 0.00 0.00 +0.012 A ATOM 5 C LIG 1 -2.940 -0.907 -4.188 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -2.152 -2.046 -4.252 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -1.895 0.477 -0.861 0.00 0.00 +0.130 A ATOM 8 C LIG 1 -1.003 0.205 0.174 0.00 0.00 +0.048 A ATOM 9 C LIG 1 -1.272 -2.338 -3.209 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -0.196 -0.923 0.108 0.00 0.00 +0.029 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 0.625 -2.909 -1.052 0.00 0.00 -0.192 N BRANCH 11 12 ATOM 12 S LIG 1 2.127 -2.745 -1.823 0.00 0.00 +0.075 S ATOM 13 O LIG 1 2.838 -3.992 -1.589 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 1.922 -2.271 -3.174 0.00 0.00 -0.150 OA BRANCH 12 18 ATOM 15 C LIG 1 4.303 0.631 0.395 0.00 0.00 +0.033 A ATOM 16 C LIG 1 4.548 -0.708 0.730 0.00 0.00 +0.025 A ATOM 17 C LIG 1 3.895 -1.749 0.060 0.00 0.00 +0.030 A ATOM 18 C LIG 1 2.970 -1.451 -0.938 0.00 0.00 +0.109 A ATOM 19 C LIG 1 2.751 -0.121 -1.312 0.00 0.00 +0.030 A ATOM 20 C LIG 1 3.408 0.914 -0.637 0.00 0.00 +0.025 A BRANCH 15 23 ATOM 21 C LIG 1 5.807 3.718 1.958 0.00 0.00 +0.109 C ATOM 22 C LIG 1 4.896 2.988 1.002 0.00 0.00 +0.214 C ATOM 23 N LIG 1 4.995 1.614 1.131 0.00 0.00 -0.286 N ATOM 24 H LIG 1 5.628 1.271 1.843 0.00 0.00 +0.155 HD ATOM 25 O LIG 1 4.190 3.606 0.213 0.00 0.00 -0.276 OA ENDBRANCH 15 23 ENDBRANCH 12 18 ENDBRANCH 11 12 BRANCH 11 26 ATOM 26 C LIG 1 0.445 -3.963 -0.037 0.00 0.00 +0.251 C BRANCH 26 27 ATOM 27 C LIG 1 1.428 -3.984 1.107 0.00 0.00 +0.324 C ATOM 28 O LIG 1 1.245 -3.408 2.171 0.00 0.00 -0.249 OA BRANCH 27 29 ATOM 29 O LIG 1 2.564 -4.676 0.860 0.00 0.00 -0.479 OA ATOM 30 H LIG 1 2.688 -4.912 -0.094 0.00 0.00 +0.295 HD ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 11 26 ENDBRANCH 1 11 BRANCH 7 31 ATOM 31 O LIG 1 -2.657 1.619 -0.760 0.00 0.00 -0.472 OA BRANCH 31 32 ATOM 32 C LIG 1 -3.902 1.361 -0.062 0.00 0.00 +0.311 C BRANCH 32 33 ATOM 33 C LIG 1 -3.766 1.695 1.411 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -4.203 0.780 2.381 0.00 0.00 +0.008 A ATOM 35 C LIG 1 -4.077 1.073 3.740 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -3.518 2.283 4.145 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -3.086 3.203 3.193 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -3.210 2.913 1.833 0.00 0.00 +0.008 A ENDBRANCH 32 33 BRANCH 32 39 ATOM 39 C LIG 1 -4.982 2.224 -0.733 0.00 0.00 +0.351 C ATOM 40 O LIG 1 -6.180 2.153 -0.496 0.00 0.00 -0.246 OA BRANCH 39 41 ATOM 41 O LIG 1 -4.480 3.095 -1.650 0.00 0.00 -0.478 OA ATOM 42 H LIG 1 -3.502 3.009 -1.692 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 32 39 ENDBRANCH 31 32 ENDBRANCH 7 31 TORSDOF 12