REMARK Name = BDB044372 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.148 0.150 -1.706 0.00 0.00 +0.156 C ATOM 2 C LIG 1 -1.137 1.587 -2.213 0.00 0.00 +0.038 C ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 -2.166 -0.037 -0.680 0.00 0.00 -0.303 N ATOM 4 H LIG 1 -1.845 0.001 0.284 0.00 0.00 +0.149 HD ATOM 5 C LIG 1 -3.498 -0.199 -0.974 0.00 0.00 +0.234 C ATOM 6 O LIG 1 -3.923 -0.235 -2.128 0.00 0.00 -0.274 OA BRANCH 5 7 ATOM 7 C LIG 1 -4.401 -0.407 0.255 0.00 0.00 +0.166 C BRANCH 7 8 ATOM 8 N LIG 1 -5.752 -0.004 -0.115 0.00 0.00 -0.269 N ATOM 9 H LIG 1 -6.178 -0.462 -0.910 0.00 0.00 +0.153 HD ATOM 10 C LIG 1 -6.154 1.289 0.029 0.00 0.00 +0.401 C ATOM 11 O LIG 1 -5.558 2.142 0.666 0.00 0.00 -0.226 OA BRANCH 10 12 ATOM 12 O LIG 1 -7.298 1.464 -0.670 0.00 0.00 -0.445 OA BRANCH 12 13 ATOM 13 C LIG 1 -7.948 2.760 -0.713 0.00 0.00 +0.107 C ATOM 14 C LIG 1 -8.405 3.201 0.682 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -7.053 3.810 -1.382 0.00 0.00 +0.055 C ATOM 16 C LIG 1 -9.190 2.544 -1.590 0.00 0.00 +0.055 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 7 8 BRANCH 7 17 ATOM 17 C LIG 1 -4.330 -1.884 0.668 0.00 0.00 +0.067 C BRANCH 17 18 ATOM 18 C LIG 1 -4.882 -2.130 2.053 0.00 0.00 -0.045 A ATOM 19 C LIG 1 -6.249 -2.367 2.245 0.00 0.00 +0.004 A ATOM 20 C LIG 1 -6.758 -2.577 3.527 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -5.906 -2.550 4.630 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.545 -2.311 4.451 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -4.034 -2.100 3.169 0.00 0.00 +0.004 A ENDBRANCH 17 18 ENDBRANCH 7 17 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 26 ATOM 24 N LIG 1 1.238 -0.367 -1.991 0.00 0.00 -0.308 N ATOM 25 H LIG 1 1.099 0.035 -2.910 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 0.212 -0.217 -1.083 0.00 0.00 +0.233 C ATOM 27 O LIG 1 0.351 -0.353 0.133 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 2.646 -0.530 -1.598 0.00 0.00 +0.102 C BRANCH 28 29 ATOM 29 C LIG 1 3.173 0.763 -0.911 0.00 0.00 +0.144 C BRANCH 29 30 ATOM 30 O LIG 1 2.882 1.867 -1.802 0.00 0.00 -0.389 OA ATOM 31 H LIG 1 2.926 2.676 -1.260 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 4.693 0.761 -0.659 0.00 0.00 +0.102 C BRANCH 32 33 ATOM 33 S LIG 1 5.114 0.282 1.053 0.00 0.00 -0.158 S BRANCH 33 34 ATOM 34 C LIG 1 6.924 0.106 0.887 0.00 0.00 +0.074 C BRANCH 34 35 ATOM 35 C LIG 1 7.631 1.455 0.764 0.00 0.00 +0.046 C BRANCH 35 36 ATOM 36 C LIG 1 9.129 1.279 0.674 0.00 0.00 -0.047 A ATOM 37 C LIG 1 9.755 1.138 -0.571 0.00 0.00 +0.003 A ATOM 38 C LIG 1 11.137 0.955 -0.650 0.00 0.00 +0.000 A ATOM 39 C LIG 1 11.902 0.907 0.513 0.00 0.00 +0.000 A ATOM 40 C LIG 1 11.288 1.041 1.757 0.00 0.00 +0.000 A ATOM 41 C LIG 1 9.907 1.224 1.838 0.00 0.00 +0.003 A ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 28 29 BRANCH 28 42 ATOM 42 C LIG 1 2.895 -1.815 -0.782 0.00 0.00 +0.028 C BRANCH 42 44 ATOM 43 C LIG 1 2.904 -3.413 -2.775 0.00 0.00 +0.007 C ATOM 44 C LIG 1 2.317 -3.109 -1.396 0.00 0.00 -0.015 C ATOM 45 C LIG 1 2.580 -4.287 -0.453 0.00 0.00 +0.007 C ENDBRANCH 42 44 ENDBRANCH 28 42 ENDBRANCH 24 28 ENDBRANCH 1 26 TORSDOF 18