REMARK Name = BDB053519 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.589 -1.671 -0.036 0.00 0.00 +0.120 A ATOM 2 N LIG 1 1.354 -2.803 -0.006 0.00 0.00 -0.263 N ATOM 3 H LIG 1 1.160 -3.669 0.479 0.00 0.00 +0.190 HD ATOM 4 N LIG 1 2.489 -2.722 -0.719 0.00 0.00 -0.172 NA ATOM 5 C LIG 1 2.466 -1.485 -1.247 0.00 0.00 +0.094 A ATOM 6 C LIG 1 1.284 -0.802 -0.845 0.00 0.00 +0.073 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 3.551 -0.999 -2.109 0.00 0.00 +0.004 A ATOM 8 C LIG 1 4.660 -1.818 -2.379 0.00 0.00 +0.034 A ATOM 9 C LIG 1 5.699 -1.366 -3.194 0.00 0.00 +0.049 A ATOM 10 C LIG 1 5.646 -0.093 -3.755 0.00 0.00 +0.024 A ATOM 11 C LIG 1 4.552 0.732 -3.498 0.00 0.00 +0.002 A ATOM 12 C LIG 1 3.512 0.282 -2.680 0.00 0.00 +0.010 A BRANCH 9 13 ATOM 13 N LIG 1 6.822 -2.213 -3.414 0.00 0.00 -0.216 N ATOM 14 H LIG 1 6.672 -3.218 -3.334 0.00 0.00 +0.174 HD BRANCH 13 15 ATOM 15 S LIG 1 8.328 -1.760 -2.792 0.00 0.00 +0.072 S ATOM 16 O LIG 1 8.728 -0.494 -3.369 0.00 0.00 -0.150 OA ATOM 17 O LIG 1 9.175 -2.930 -2.899 0.00 0.00 -0.150 OA BRANCH 15 18 ATOM 18 C LIG 1 7.991 -1.503 -1.064 0.00 0.00 +0.108 A ATOM 19 C LIG 1 8.001 -2.597 -0.193 0.00 0.00 +0.029 A ATOM 20 C LIG 1 7.744 -2.394 1.163 0.00 0.00 +0.002 A ATOM 21 C LIG 1 7.489 -1.108 1.642 0.00 0.00 +0.000 A ATOM 22 C LIG 1 7.497 -0.017 0.770 0.00 0.00 +0.002 A ATOM 23 C LIG 1 7.755 -0.210 -0.587 0.00 0.00 +0.029 A ENDBRANCH 15 18 ENDBRANCH 13 15 ENDBRANCH 9 13 ENDBRANCH 5 7 BRANCH 1 24 ATOM 24 N LIG 1 -0.595 -1.606 0.623 0.00 0.00 -0.285 N ATOM 25 H LIG 1 -0.842 -2.339 1.282 0.00 0.00 +0.155 HD BRANCH 24 31 ATOM 26 C LIG 1 -0.772 3.206 1.014 0.00 0.00 +0.088 C ATOM 27 C LIG 1 -1.423 1.866 1.148 0.00 0.00 +0.130 A ATOM 28 N LIG 1 -2.704 1.836 1.550 0.00 0.00 -0.218 NA ATOM 29 C LIG 1 -3.312 0.642 1.625 0.00 0.00 +0.127 A ATOM 30 C LIG 1 -2.611 -0.515 1.336 0.00 0.00 +0.087 A ATOM 31 C LIG 1 -1.288 -0.407 0.940 0.00 0.00 +0.129 A ATOM 32 N LIG 1 -0.697 0.789 0.817 0.00 0.00 -0.217 NA BRANCH 29 33 ATOM 33 N LIG 1 -4.639 0.587 2.045 0.00 0.00 -0.313 N ATOM 34 C LIG 1 -5.564 -0.333 1.359 0.00 0.00 +0.122 C ATOM 35 C LIG 1 -6.868 0.380 0.926 0.00 0.00 +0.103 C ATOM 36 N LIG 1 -7.604 1.032 2.032 0.00 0.00 -0.297 NA ATOM 37 C LIG 1 -6.664 1.624 3.017 0.00 0.00 +0.103 C ATOM 38 C LIG 1 -5.226 1.858 2.502 0.00 0.00 +0.122 C BRANCH 36 39 ATOM 39 C LIG 1 -8.560 2.036 1.538 0.00 0.00 +0.112 C BRANCH 39 40 ATOM 40 C LIG 1 -9.667 1.462 0.639 0.00 0.00 +0.171 C BRANCH 40 41 ATOM 41 O LIG 1 -10.629 2.468 0.332 0.00 0.00 -0.394 OA ATOM 42 H LIG 1 -11.085 2.692 1.161 0.00 0.00 +0.209 HD ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 29 33 ENDBRANCH 24 31 ENDBRANCH 1 24 TORSDOF 10