REMARK Name = BDB053524 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.516 -1.330 4.548 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -1.813 -1.542 4.933 0.00 0.00 -0.263 N ATOM 3 H LIG 1 -2.192 -1.522 5.872 0.00 0.00 +0.190 HD ATOM 4 N LIG 1 -2.659 -1.770 3.920 0.00 0.00 -0.172 NA ATOM 5 C LIG 1 -1.887 -1.746 2.821 0.00 0.00 +0.094 A ATOM 6 C LIG 1 -0.533 -1.493 3.182 0.00 0.00 +0.073 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -2.444 -1.963 1.480 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -3.774 -2.383 1.321 0.00 0.00 +0.012 A ATOM 9 C LIG 1 -4.319 -2.582 0.048 0.00 0.00 +0.025 A ATOM 10 C LIG 1 -3.539 -2.365 -1.084 0.00 0.00 +0.048 A ATOM 11 C LIG 1 -2.215 -1.951 -0.947 0.00 0.00 +0.025 A ATOM 12 C LIG 1 -1.671 -1.750 0.328 0.00 0.00 +0.012 A BRANCH 10 13 ATOM 13 N LIG 1 -4.085 -2.516 -2.388 0.00 0.00 -0.216 N ATOM 14 H LIG 1 -3.450 -2.757 -3.146 0.00 0.00 +0.174 HD BRANCH 13 15 ATOM 15 S LIG 1 -5.298 -1.456 -2.901 0.00 0.00 +0.072 S ATOM 16 O LIG 1 -6.447 -1.577 -2.031 0.00 0.00 -0.150 OA ATOM 17 O LIG 1 -5.417 -1.651 -4.331 0.00 0.00 -0.150 OA BRANCH 15 18 ATOM 18 C LIG 1 -4.567 0.146 -2.640 0.00 0.00 +0.108 A ATOM 19 C LIG 1 -3.759 0.704 -3.636 0.00 0.00 +0.029 A ATOM 20 C LIG 1 -3.192 1.962 -3.434 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -3.440 2.658 -2.249 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.262 2.104 -1.266 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -4.835 0.848 -1.461 0.00 0.00 +0.029 A ENDBRANCH 15 18 ENDBRANCH 13 15 ENDBRANCH 10 13 ENDBRANCH 5 7 BRANCH 1 25 ATOM 24 C LIG 1 1.794 -0.773 5.260 0.00 0.00 +0.249 C ATOM 25 N LIG 1 0.465 -1.061 5.481 0.00 0.00 -0.267 N ATOM 26 H LIG 1 0.259 -1.209 6.463 0.00 0.00 +0.157 HD ATOM 27 O LIG 1 2.601 -0.862 6.184 0.00 0.00 -0.270 OA BRANCH 24 31 ATOM 28 C LIG 1 3.217 0.594 1.434 0.00 0.00 +0.030 A ATOM 29 C LIG 1 3.788 -0.517 2.085 0.00 0.00 +0.024 A ATOM 30 C LIG 1 3.330 -0.961 3.330 0.00 0.00 +0.015 A ATOM 31 C LIG 1 2.273 -0.298 3.948 0.00 0.00 +0.037 A ATOM 32 C LIG 1 1.723 0.841 3.358 0.00 0.00 +0.015 A ATOM 33 C LIG 1 2.192 1.274 2.111 0.00 0.00 +0.024 A BRANCH 28 38 ATOM 34 C LIG 1 4.829 2.033 -3.818 0.00 0.00 +0.105 C ATOM 35 N LIG 1 4.012 1.673 -2.661 0.00 0.00 -0.302 NA ATOM 36 C LIG 1 4.156 2.684 -1.590 0.00 0.00 +0.103 C ATOM 37 C LIG 1 3.336 2.327 -0.328 0.00 0.00 +0.120 C ATOM 38 N LIG 1 3.714 0.991 0.182 0.00 0.00 -0.327 N ATOM 39 C LIG 1 3.618 -0.055 -0.867 0.00 0.00 +0.120 C ATOM 40 C LIG 1 4.417 0.355 -2.127 0.00 0.00 +0.103 C ENDBRANCH 28 38 ENDBRANCH 24 31 ENDBRANCH 1 25 TORSDOF 7