REMARK Name = BDB050198 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.435 -1.849 -0.272 0.00 0.00 +0.182 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.535 -0.393 -0.301 0.00 0.00 -0.300 N ATOM 3 H LIG 1 -1.940 0.070 -1.115 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -0.760 0.389 0.530 0.00 0.00 +0.244 C ATOM 5 O LIG 1 -0.038 -0.076 1.411 0.00 0.00 -0.273 OA BRANCH 4 6 ATOM 6 C LIG 1 -0.857 1.894 0.231 0.00 0.00 +0.217 C BRANCH 6 7 ATOM 7 O LIG 1 -1.130 2.121 -1.157 0.00 0.00 -0.381 OA ATOM 8 H LIG 1 -0.348 1.816 -1.653 0.00 0.00 +0.210 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 -1.885 2.639 1.125 0.00 0.00 +0.093 C BRANCH 9 10 ATOM 10 N LIG 1 -1.325 2.937 2.466 0.00 0.00 -0.324 NA ATOM 11 H LIG 1 -0.477 3.493 2.370 0.00 0.00 +0.119 HD ATOM 12 H LIG 1 -1.048 2.067 2.927 0.00 0.00 +0.119 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 -3.252 1.933 1.325 0.00 0.00 +0.056 C BRANCH 13 14 ATOM 14 C LIG 1 -4.096 1.639 0.104 0.00 0.00 -0.046 A ATOM 15 C LIG 1 -4.862 0.462 0.071 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -5.672 0.162 -1.028 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -5.739 1.042 -2.103 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -5.010 2.229 -2.072 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -4.203 2.531 -0.971 0.00 0.00 +0.004 A ENDBRANCH 13 14 ENDBRANCH 9 13 ENDBRANCH 6 9 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 -0.063 -2.209 -0.844 0.00 0.00 +0.328 C ATOM 21 O LIG 1 0.425 -1.727 -1.859 0.00 0.00 -0.249 OA BRANCH 20 22 ATOM 22 O LIG 1 0.566 -3.084 -0.014 0.00 0.00 -0.462 OA BRANCH 22 23 ATOM 23 C LIG 1 1.966 -3.281 -0.265 0.00 0.00 +0.249 C BRANCH 23 24 ATOM 24 C LIG 1 2.790 -2.050 0.140 0.00 0.00 +0.147 C BRANCH 24 25 ATOM 25 N LIG 1 2.511 -1.706 1.544 0.00 0.00 -0.187 NA ATOM 26 H LIG 1 1.553 -1.381 1.743 0.00 0.00 +0.148 HD BRANCH 25 27 ATOM 27 S LIG 1 3.652 -0.859 2.439 0.00 0.00 +0.059 S ATOM 28 O LIG 1 3.080 -0.697 3.760 0.00 0.00 -0.153 OA ATOM 29 O LIG 1 4.938 -1.497 2.275 0.00 0.00 -0.153 OA BRANCH 27 30 ATOM 30 C LIG 1 3.668 0.756 1.659 0.00 0.00 +0.113 A ATOM 31 C LIG 1 4.521 1.104 0.565 0.00 0.00 +0.011 A ATOM 32 C LIG 1 4.437 2.436 0.060 0.00 0.00 +0.012 A ATOM 33 C LIG 1 5.253 2.844 -1.032 0.00 0.00 +0.108 A ATOM 34 C LIG 1 6.115 1.934 -1.648 0.00 0.00 +0.031 A ATOM 35 C LIG 1 6.216 0.638 -1.171 0.00 0.00 +0.003 A ATOM 36 C LIG 1 3.537 3.347 0.659 0.00 0.00 +0.011 A ATOM 37 C LIG 1 2.735 2.992 1.737 0.00 0.00 +0.003 A ATOM 38 C LIG 1 5.442 0.239 -0.081 0.00 0.00 +0.010 A ATOM 39 C LIG 1 2.797 1.702 2.233 0.00 0.00 +0.029 A BRANCH 33 40 ATOM 40 N LIG 1 5.197 4.153 -1.554 0.00 0.00 -0.071 NA ATOM 41 N LIG 1 6.041 4.904 -1.024 0.00 0.00 -0.162 NA ATOM 42 N LIG 1 6.805 5.603 -0.542 0.00 0.00 +0.068 NA ENDBRANCH 33 40 ENDBRANCH 27 30 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 1 20 BRANCH 1 43 ATOM 43 C LIG 1 -2.557 -2.490 -1.092 0.00 0.00 +0.036 C BRANCH 43 45 ATOM 44 C LIG 1 -2.786 -4.592 0.337 0.00 0.00 +0.007 C ATOM 45 C LIG 1 -2.580 -4.031 -1.070 0.00 0.00 -0.015 C ATOM 46 C LIG 1 -3.689 -4.540 -1.996 0.00 0.00 +0.007 C ENDBRANCH 43 45 ENDBRANCH 1 43 TORSDOF 17