REMARK Name = BDB036448 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.654 -2.089 -0.842 0.00 0.00 +0.078 A ATOM 2 C LIG 1 0.327 -2.050 -1.867 0.00 0.00 +0.142 A ATOM 3 C LIG 1 1.647 -2.474 -1.632 0.00 0.00 +0.062 A ATOM 4 C LIG 1 2.001 -2.920 -0.343 0.00 0.00 +0.068 A ATOM 5 C LIG 1 1.010 -2.960 0.622 0.00 0.00 +0.171 A ATOM 6 O LIG 1 1.526 -3.435 1.784 0.00 0.00 -0.353 OA ATOM 7 N LIG 1 2.869 -3.705 1.615 0.00 0.00 -0.061 NA ATOM 8 C LIG 1 3.160 -3.360 0.355 0.00 0.00 +0.188 A ATOM 9 C LIG 1 -0.310 -2.563 0.430 0.00 0.00 +0.076 A ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 -1.962 -1.643 -1.165 0.00 0.00 -0.297 N ATOM 11 H LIG 1 -1.936 -1.146 -2.057 0.00 0.00 +0.154 HD BRANCH 10 13 ATOM 12 N LIG 1 -4.257 -1.098 -0.755 0.00 0.00 -0.246 N ATOM 13 C LIG 1 -3.140 -1.884 -0.539 0.00 0.00 +0.122 A ATOM 14 C LIG 1 -3.557 -2.860 0.343 0.00 0.00 +0.068 A ATOM 15 C LIG 1 -4.915 -2.588 0.587 0.00 0.00 +0.068 A ATOM 16 N LIG 1 -5.353 -1.522 -0.081 0.00 0.00 -0.174 NA BRANCH 15 17 ATOM 17 C LIG 1 -5.807 -3.450 1.526 0.00 0.00 +0.040 C ATOM 18 C LIG 1 -7.307 -3.311 1.481 0.00 0.00 +0.010 C ATOM 19 C LIG 1 -6.541 -2.770 2.654 0.00 0.00 +0.010 C ENDBRANCH 15 17 BRANCH 12 20 ATOM 20 C LIG 1 -4.366 0.090 -1.591 0.00 0.00 +0.180 C BRANCH 20 24 ATOM 21 C LIG 1 -2.953 3.643 0.439 0.00 0.00 +0.120 A ATOM 22 C LIG 1 -4.141 3.031 0.834 0.00 0.00 +0.046 A ATOM 23 C LIG 1 -4.592 1.882 0.176 0.00 0.00 +0.009 A ATOM 24 C LIG 1 -3.863 1.326 -0.885 0.00 0.00 -0.026 A ATOM 25 C LIG 1 -2.666 1.941 -1.272 0.00 0.00 +0.009 A ATOM 26 C LIG 1 -2.219 3.090 -0.613 0.00 0.00 +0.046 A BRANCH 21 28 ATOM 27 C LIG 1 -3.154 5.408 2.018 0.00 0.00 +0.277 C ATOM 28 O LIG 1 -2.404 4.767 0.993 0.00 0.00 -0.495 OA ENDBRANCH 21 28 ENDBRANCH 20 24 ENDBRANCH 12 20 ENDBRANCH 10 13 ENDBRANCH 1 10 BRANCH 2 29 ATOM 29 O LIG 1 -0.125 -1.555 -3.073 0.00 0.00 -0.493 OA ATOM 30 C LIG 1 0.793 -1.560 -4.161 0.00 0.00 +0.277 C ENDBRANCH 2 29 BRANCH 8 31 ATOM 31 N LIG 1 4.489 -3.450 -0.043 0.00 0.00 -0.196 N ATOM 32 H LIG 1 5.126 -3.705 0.710 0.00 0.00 +0.175 HD BRANCH 31 33 ATOM 33 S LIG 1 5.234 -2.424 -1.140 0.00 0.00 +0.081 S ATOM 34 O LIG 1 4.773 -2.828 -2.453 0.00 0.00 -0.150 OA ATOM 35 O LIG 1 6.651 -2.438 -0.838 0.00 0.00 -0.150 OA BRANCH 33 36 ATOM 36 C LIG 1 4.644 -0.789 -0.759 0.00 0.00 +0.191 A ATOM 37 C LIG 1 4.168 0.050 -1.771 0.00 0.00 +0.151 A ATOM 38 C LIG 1 3.548 1.260 -1.450 0.00 0.00 +0.056 A ATOM 39 C LIG 1 3.440 1.682 -0.120 0.00 0.00 -0.009 A ATOM 40 C LIG 1 3.999 0.869 0.882 0.00 0.00 +0.056 A ATOM 41 C LIG 1 4.604 -0.360 0.579 0.00 0.00 +0.151 A BRANCH 39 42 ATOM 42 C LIG 1 2.740 2.926 0.218 0.00 0.00 +0.000 A ATOM 43 C LIG 1 3.115 4.158 -0.319 0.00 0.00 +0.119 A ATOM 44 N LIG 1 2.493 5.334 -0.064 0.00 0.00 -0.263 NA ATOM 45 C LIG 1 1.435 5.289 0.772 0.00 0.00 +0.111 A ATOM 46 C LIG 1 0.979 4.126 1.368 0.00 0.00 +0.020 A ATOM 47 C LIG 1 1.640 2.933 1.085 0.00 0.00 +0.011 A ENDBRANCH 39 42 BRANCH 37 48 ATOM 48 O LIG 1 4.195 -0.275 -3.099 0.00 0.00 -0.493 OA ATOM 49 C LIG 1 5.434 0.128 -3.690 0.00 0.00 +0.277 C ENDBRANCH 37 48 BRANCH 41 50 ATOM 50 O LIG 1 5.168 -1.179 1.519 0.00 0.00 -0.493 OA ATOM 51 C LIG 1 5.005 -0.841 2.892 0.00 0.00 +0.277 C ENDBRANCH 41 50 ENDBRANCH 33 36 ENDBRANCH 31 33 ENDBRANCH 8 31 TORSDOF 13