REMARK Name = BDB019433 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.592 -3.017 0.091 0.00 0.00 +0.143 C ATOM 2 N LIG 1 -1.115 -1.650 0.059 0.00 0.00 -0.288 N ATOM 3 C LIG 1 -1.492 -1.052 1.252 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -1.157 -1.579 2.318 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -1.506 -1.271 -1.287 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -0.795 -2.267 -2.198 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -0.722 -3.531 -1.347 0.00 0.00 +0.063 C ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 0.866 -3.177 0.646 0.00 0.00 +0.129 C ATOM 9 N LIG 1 1.337 -4.322 1.072 0.00 0.00 -0.161 NA BRANCH 8 10 ATOM 10 N LIG 1 1.750 -2.114 0.728 0.00 0.00 -0.326 N ATOM 11 H LIG 1 2.613 -2.407 1.184 0.00 0.00 +0.148 HD BRANCH 10 12 ATOM 12 C LIG 1 1.997 -1.182 -0.347 0.00 0.00 +0.138 C BRANCH 12 16 ATOM 13 C LIG 1 5.676 0.952 0.448 0.00 0.00 -0.010 A ATOM 14 C LIG 1 4.449 1.476 0.875 0.00 0.00 +0.009 A ATOM 15 C LIG 1 3.259 0.791 0.619 0.00 0.00 +0.006 A ATOM 16 C LIG 1 3.277 -0.424 -0.081 0.00 0.00 -0.030 A ATOM 17 C LIG 1 4.510 -0.954 -0.495 0.00 0.00 +0.006 A ATOM 18 C LIG 1 5.699 -0.270 -0.235 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 7.079 3.209 -1.358 0.00 0.00 +0.067 C ATOM 20 C LIG 1 7.549 2.647 -0.065 0.00 0.00 +0.053 A ATOM 21 C LIG 1 6.916 1.677 0.696 0.00 0.00 +0.042 A ATOM 22 S LIG 1 7.827 1.359 2.115 0.00 0.00 -0.075 S ATOM 23 C LIG 1 8.986 2.514 1.609 0.00 0.00 +0.156 A ATOM 24 N LIG 1 8.743 3.115 0.467 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 10 12 ENDBRANCH 8 10 BRANCH 9 25 ATOM 25 C LIG 1 0.559 -5.407 1.030 0.00 0.00 +0.207 C ATOM 26 N LIG 1 -0.119 -6.344 0.950 0.00 0.00 -0.169 NA ENDBRANCH 9 25 ENDBRANCH 1 8 BRANCH 6 27 ATOM 27 O LIG 1 -1.490 -2.490 -3.414 0.00 0.00 -0.390 OA ATOM 28 H LIG 1 -2.327 -2.949 -3.215 0.00 0.00 +0.210 HD ENDBRANCH 6 27 BRANCH 3 29 ATOM 29 C LIG 1 -2.137 0.376 1.241 0.00 0.00 +0.165 C BRANCH 29 30 ATOM 30 N LIG 1 -3.208 0.584 0.261 0.00 0.00 -0.281 N ATOM 31 C LIG 1 -4.362 -0.182 0.185 0.00 0.00 +0.248 C ATOM 32 O LIG 1 -4.612 -1.229 0.747 0.00 0.00 -0.270 OA ATOM 33 C LIG 1 -5.247 0.479 -0.779 0.00 0.00 +0.042 A ATOM 34 C LIG 1 -4.615 1.638 -1.227 0.00 0.00 -0.018 A ATOM 35 C LIG 1 -5.234 2.455 -2.157 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -6.497 2.076 -2.629 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -7.120 0.899 -2.171 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -6.491 0.083 -1.230 0.00 0.00 +0.013 A ATOM 39 C LIG 1 -3.292 1.788 -0.557 0.00 0.00 +0.144 C ENDBRANCH 29 30 BRANCH 29 40 ATOM 40 C LIG 1 -2.477 0.855 2.687 0.00 0.00 +0.012 C ATOM 41 C LIG 1 -3.660 0.132 3.338 0.00 0.00 +0.009 C ATOM 42 C LIG 1 -2.705 2.368 2.770 0.00 0.00 +0.009 C ENDBRANCH 29 40 ENDBRANCH 3 29 TORSDOF 10