REMARK Name = BDB024095 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.508 0.174 1.225 0.00 0.00 +0.171 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.460 -0.244 2.694 0.00 0.00 -0.022 A ATOM 3 C LIG 1 -0.748 -0.177 3.407 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -0.805 -0.570 4.746 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.340 -1.038 5.387 0.00 0.00 +0.000 A ATOM 6 C LIG 1 1.544 -1.117 4.691 0.00 0.00 +0.000 A ATOM 7 C LIG 1 1.604 -0.727 3.353 0.00 0.00 +0.005 A ENDBRANCH 1 2 BRANCH 1 10 ATOM 8 N LIG 1 -0.466 -1.632 -0.296 0.00 0.00 -0.284 N ATOM 9 H LIG 1 -0.286 -2.593 -0.565 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 0.630 -1.099 0.332 0.00 0.00 +0.239 C ATOM 11 O LIG 1 1.685 -1.740 0.233 0.00 0.00 -0.273 OA BRANCH 8 15 ATOM 12 C LIG 1 -4.350 -0.288 -1.290 0.00 0.00 -0.015 A ATOM 13 C LIG 1 -3.310 0.638 -1.151 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.013 0.221 -0.822 0.00 0.00 +0.024 A ATOM 15 C LIG 1 -1.735 -1.126 -0.605 0.00 0.00 +0.033 A ATOM 16 C LIG 1 -2.760 -2.059 -0.790 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -4.058 -1.645 -1.116 0.00 0.00 +0.010 A BRANCH 12 22 ATOM 18 C LIG 1 -8.514 2.389 -1.716 0.00 0.00 +0.172 C ATOM 19 N LIG 1 -7.533 1.335 -1.801 0.00 0.00 -0.274 N ATOM 20 N LIG 1 -7.859 0.175 -2.398 0.00 0.00 -0.179 NA ATOM 21 C LIG 1 -6.744 -0.553 -2.293 0.00 0.00 +0.142 A ATOM 22 C LIG 1 -5.699 0.134 -1.630 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -6.255 1.359 -1.321 0.00 0.00 +0.116 A ENDBRANCH 12 22 ENDBRANCH 8 15 ENDBRANCH 1 10 BRANCH 1 24 ATOM 24 N LIG 1 1.643 1.097 0.993 0.00 0.00 -0.302 NA ATOM 25 H LIG 1 1.648 1.806 1.724 0.00 0.00 +0.123 HD BRANCH 24 26 ATOM 26 C LIG 1 1.615 1.735 -0.325 0.00 0.00 +0.086 C BRANCH 26 27 ATOM 27 C LIG 1 2.963 2.399 -0.653 0.00 0.00 +0.050 C BRANCH 27 28 ATOM 28 C LIG 1 4.055 1.380 -0.892 0.00 0.00 -0.046 A ATOM 29 C LIG 1 4.862 0.951 0.173 0.00 0.00 +0.005 A ATOM 30 C LIG 1 5.796 -0.067 -0.013 0.00 0.00 +0.029 A ATOM 31 C LIG 1 5.914 -0.664 -1.269 0.00 0.00 +0.105 A ATOM 32 C LIG 1 5.148 -0.223 -2.350 0.00 0.00 +0.029 A ATOM 33 C LIG 1 4.217 0.798 -2.158 0.00 0.00 +0.005 A BRANCH 31 34 ATOM 34 S LIG 1 7.019 -2.029 -1.490 0.00 0.00 +0.056 S ATOM 35 O LIG 1 7.984 -2.023 -0.414 0.00 0.00 -0.153 OA ATOM 36 O LIG 1 7.407 -2.091 -2.879 0.00 0.00 -0.153 OA BRANCH 34 37 ATOM 37 N LIG 1 5.993 -3.331 -1.177 0.00 0.00 -0.204 NA ATOM 38 H LIG 1 5.015 -3.047 -1.084 0.00 0.00 +0.144 HD ATOM 39 H LIG 1 6.317 -3.806 -0.333 0.00 0.00 +0.144 HD ENDBRANCH 34 37 ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 1 24 TORSDOF 10