REMARK Name = BDB020299 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.706 -1.084 -1.029 0.00 0.00 +0.179 C ATOM 2 N LIG 1 0.109 -0.078 -0.320 0.00 0.00 -0.286 N ATOM 3 C LIG 1 1.379 0.180 -0.812 0.00 0.00 +0.234 C ATOM 4 O LIG 1 1.774 -0.341 -1.861 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -0.516 0.616 0.813 0.00 0.00 +0.127 C ATOM 6 C LIG 1 -2.046 0.490 0.882 0.00 0.00 +0.130 C ATOM 7 N LIG 1 -2.533 -0.874 0.670 0.00 0.00 -0.263 N ATOM 8 C LIG 1 -3.842 -1.244 0.940 0.00 0.00 +0.408 C ATOM 9 O LIG 1 -4.285 -2.361 0.692 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 -1.670 -1.795 -0.066 0.00 0.00 +0.143 C ENDROOT BRANCH 1 12 ATOM 11 O LIG 1 -1.686 0.749 -2.317 0.00 0.00 -0.274 OA ATOM 12 C LIG 1 -1.496 -0.461 -2.204 0.00 0.00 +0.235 C ATOM 13 N LIG 1 -2.024 -1.381 -3.087 0.00 0.00 -0.309 N ATOM 14 H LIG 1 -1.871 -2.369 -2.949 0.00 0.00 +0.149 HD BRANCH 13 15 ATOM 15 C LIG 1 -2.944 -0.986 -4.131 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 -4.352 -1.082 -3.621 0.00 0.00 +0.007 A ATOM 17 S LIG 1 -5.508 0.089 -4.112 0.00 0.00 -0.100 S ATOM 18 C LIG 1 -6.751 -0.655 -3.208 0.00 0.00 +0.045 A ATOM 19 C LIG 1 -6.306 -1.774 -2.542 0.00 0.00 +0.008 A ATOM 20 C LIG 1 -4.924 -2.024 -2.784 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 1 12 BRANCH 3 21 ATOM 21 C LIG 1 2.333 1.100 0.002 0.00 0.00 +0.144 C BRANCH 21 22 ATOM 22 C LIG 1 3.514 0.239 0.535 0.00 0.00 +0.017 C ATOM 23 C LIG 1 4.581 1.071 1.267 0.00 0.00 +0.022 C ATOM 24 C LIG 1 5.791 0.213 1.649 0.00 0.00 +0.110 C ATOM 25 N LIG 1 5.400 -1.185 1.982 0.00 0.00 -0.176 NA ATOM 26 C LIG 1 4.040 -1.284 2.543 0.00 0.00 +0.110 C ATOM 27 C LIG 1 3.023 -0.893 1.469 0.00 0.00 +0.022 C BRANCH 25 28 ATOM 28 S LIG 1 6.604 -2.043 2.825 0.00 0.00 +0.064 S ATOM 29 O LIG 1 7.862 -1.880 2.130 0.00 0.00 -0.153 OA ATOM 30 O LIG 1 6.460 -1.750 4.235 0.00 0.00 -0.153 OA BRANCH 28 31 ATOM 31 C LIG 1 6.269 -3.713 2.683 0.00 0.00 +0.142 A ATOM 32 C LIG 1 6.229 -4.681 3.660 0.00 0.00 +0.133 A ATOM 33 N LIG 1 5.912 -5.838 3.012 0.00 0.00 -0.283 N ATOM 34 H LIG 1 5.804 -6.769 3.404 0.00 0.00 +0.188 HD ATOM 35 N LIG 1 5.721 -5.678 1.689 0.00 0.00 -0.180 NA ATOM 36 C LIG 1 5.964 -4.378 1.488 0.00 0.00 +0.162 A ENDBRANCH 28 31 ENDBRANCH 25 28 ENDBRANCH 21 22 BRANCH 21 37 ATOM 37 N LIG 1 2.882 2.144 -0.889 0.00 0.00 -0.303 NA ATOM 38 H LIG 1 3.058 1.724 -1.808 0.00 0.00 +0.123 HD BRANCH 37 39 ATOM 39 C LIG 1 2.058 3.348 -1.031 0.00 0.00 +0.054 C ATOM 40 C LIG 1 0.888 3.175 -2.010 0.00 0.00 +0.019 C ATOM 41 C LIG 1 0.133 4.484 -2.232 0.00 0.00 +0.002 C ATOM 42 C LIG 1 1.062 5.603 -2.689 0.00 0.00 +0.000 C ATOM 43 C LIG 1 2.229 5.785 -1.726 0.00 0.00 +0.002 C ATOM 44 C LIG 1 2.987 4.476 -1.513 0.00 0.00 +0.019 C ENDBRANCH 37 39 ENDBRANCH 21 37 ENDBRANCH 3 21 BRANCH 8 45 ATOM 45 O LIG 1 -4.573 -0.204 1.504 0.00 0.00 -0.410 OA BRANCH 45 46 ATOM 46 C LIG 1 -5.900 -0.549 1.773 0.00 0.00 +0.151 A ATOM 47 C LIG 1 -6.257 -1.174 2.970 0.00 0.00 +0.083 A ATOM 48 CL LIG 1 -5.083 -1.567 4.170 0.00 0.00 -0.080 Cl ATOM 49 C LIG 1 -7.599 -1.471 3.212 0.00 0.00 +0.024 A ATOM 50 C LIG 1 -8.572 -1.131 2.267 0.00 0.00 +0.002 A ATOM 51 C LIG 1 -8.207 -0.486 1.083 0.00 0.00 +0.004 A ATOM 52 C LIG 1 -6.868 -0.185 0.836 0.00 0.00 +0.048 A ENDBRANCH 45 46 ENDBRANCH 8 45 TORSDOF 11