REMARK Name = BDB036559 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.175 -1.801 -0.857 0.00 0.00 +0.142 A ATOM 2 C LIG 1 3.458 -0.411 -0.747 0.00 0.00 +0.078 A ATOM 3 C LIG 1 2.523 0.531 -1.206 0.00 0.00 +0.076 A ATOM 4 C LIG 1 1.343 0.032 -1.749 0.00 0.00 +0.171 A ATOM 5 C LIG 1 1.034 -1.309 -1.861 0.00 0.00 +0.068 A ATOM 6 C LIG 1 -0.255 -1.313 -2.459 0.00 0.00 +0.188 A ATOM 7 N LIG 1 -0.685 -0.070 -2.692 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 0.320 0.772 -2.250 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 1.967 -2.260 -1.410 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 3.937 -4.029 -0.423 0.00 0.00 +0.277 C ATOM 11 O LIG 1 4.176 -2.627 -0.393 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 4.679 -0.031 -0.130 0.00 0.00 -0.297 N ATOM 13 H LIG 1 5.361 -0.790 -0.196 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 5.050 1.143 0.426 0.00 0.00 +0.119 A ATOM 15 N LIG 1 4.177 2.045 0.976 0.00 0.00 -0.264 N ATOM 16 H LIG 1 3.171 1.960 1.056 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 4.769 3.139 1.489 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 6.067 2.889 1.310 0.00 0.00 +0.068 A ATOM 19 C LIG 1 6.303 1.659 0.668 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 7.184 3.867 1.754 0.00 0.00 +0.040 C ATOM 21 C LIG 1 8.185 3.424 2.791 0.00 0.00 +0.010 C ATOM 22 C LIG 1 7.145 4.445 3.146 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 -0.979 -2.462 -2.746 0.00 0.00 -0.196 N ATOM 24 H LIG 1 -0.683 -3.352 -2.361 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -2.592 -2.462 -3.204 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -3.025 -3.843 -3.094 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -2.671 -1.772 -4.474 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -3.420 -1.562 -1.924 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -4.308 -0.526 -2.215 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -4.928 0.180 -1.174 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -4.653 -0.110 0.171 0.00 0.00 -0.011 A ATOM 32 C LIG 1 -3.766 -1.160 0.448 0.00 0.00 +0.056 A ATOM 33 C LIG 1 -3.179 -1.900 -0.586 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 -5.283 0.658 1.256 0.00 0.00 -0.018 A ATOM 35 C LIG 1 -5.182 2.059 1.303 0.00 0.00 +0.008 A ATOM 36 C LIG 1 -5.778 2.790 2.334 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -6.487 2.132 3.336 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -6.600 0.745 3.308 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -6.003 0.014 2.277 0.00 0.00 +0.008 A ENDBRANCH 31 34 BRANCH 29 40 ATOM 40 O LIG 1 -4.694 -0.250 -3.497 0.00 0.00 -0.493 OA ATOM 41 C LIG 1 -4.160 0.998 -3.945 0.00 0.00 +0.277 C ENDBRANCH 29 40 BRANCH 33 42 ATOM 42 O LIG 1 -2.317 -2.919 -0.261 0.00 0.00 -0.493 OA ATOM 43 C LIG 1 -3.029 -4.024 0.306 0.00 0.00 +0.277 C ENDBRANCH 33 42 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 10