REMARK Name = BDB003745 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.179 -0.388 -0.794 0.00 0.00 +0.116 A ATOM 2 C LIG 1 -0.775 0.787 -0.320 0.00 0.00 +0.155 A ATOM 3 C LIG 1 -1.806 0.782 0.626 0.00 0.00 +0.063 A ATOM 4 C LIG 1 -2.272 -0.450 1.090 0.00 0.00 +0.111 A ATOM 5 C LIG 1 -1.700 -1.645 0.642 0.00 0.00 +0.031 A ATOM 6 C LIG 1 -0.670 -1.609 -0.306 0.00 0.00 +0.034 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -0.328 2.064 -0.827 0.00 0.00 +0.059 N ATOM 8 O LIG 1 0.802 2.441 -0.493 0.00 0.00 -0.126 OA ATOM 9 O LIG 1 -1.139 2.706 -1.508 0.00 0.00 -0.126 OA ENDBRANCH 2 7 BRANCH 4 10 ATOM 10 S LIG 1 -3.588 -0.499 2.294 0.00 0.00 +0.072 S ATOM 11 O LIG 1 -3.435 -1.730 3.039 0.00 0.00 -0.150 OA ATOM 12 O LIG 1 -3.607 0.786 2.958 0.00 0.00 -0.150 OA BRANCH 10 13 ATOM 13 N LIG 1 -4.974 -0.670 1.342 0.00 0.00 -0.215 N ATOM 14 H LIG 1 -5.119 -1.657 1.093 0.00 0.00 +0.174 HD BRANCH 13 15 ATOM 15 C LIG 1 -5.185 0.246 0.260 0.00 0.00 +0.062 A ATOM 16 C LIG 1 -5.087 -0.155 -1.086 0.00 0.00 +0.081 A ATOM 17 C LIG 1 -5.215 0.808 -2.101 0.00 0.00 +0.017 A ATOM 18 C LIG 1 -5.451 2.147 -1.784 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -5.569 2.535 -0.453 0.00 0.00 +0.002 A ATOM 20 C LIG 1 -5.438 1.589 0.564 0.00 0.00 +0.025 A BRANCH 16 21 ATOM 21 C LIG 1 -4.842 -1.551 -1.531 0.00 0.00 +0.339 C ATOM 22 O LIG 1 -4.617 -1.904 -2.673 0.00 0.00 -0.245 OA BRANCH 21 23 ATOM 23 O LIG 1 -4.904 -2.462 -0.539 0.00 0.00 -0.477 OA ATOM 24 H LIG 1 -4.787 -3.315 -1.018 0.00 0.00 +0.295 HD ENDBRANCH 21 23 ENDBRANCH 16 21 ENDBRANCH 13 15 ENDBRANCH 10 13 ENDBRANCH 4 10 BRANCH 1 26 ATOM 25 N LIG 1 2.008 -0.509 -1.487 0.00 0.00 -0.182 NA ATOM 26 N LIG 1 0.800 -0.388 -1.801 0.00 0.00 -0.152 NA BRANCH 25 27 ATOM 27 C LIG 1 2.471 -0.587 -0.092 0.00 0.00 +0.201 C BRANCH 27 31 ATOM 28 C LIG 1 6.755 -0.005 0.119 0.00 0.00 +0.008 A ATOM 29 C LIG 1 5.901 1.076 -0.120 0.00 0.00 +0.015 A ATOM 30 C LIG 1 4.518 0.884 -0.183 0.00 0.00 +0.006 A ATOM 31 C LIG 1 3.967 -0.393 -0.011 0.00 0.00 -0.024 A ATOM 32 C LIG 1 4.826 -1.478 0.203 0.00 0.00 +0.006 A ATOM 33 C LIG 1 6.209 -1.283 0.266 0.00 0.00 +0.015 A BRANCH 28 35 ATOM 34 C LIG 1 8.656 1.507 1.430 0.00 0.00 +0.090 C ATOM 35 S LIG 1 8.527 0.188 0.194 0.00 0.00 -0.129 S ENDBRANCH 28 35 ENDBRANCH 27 31 ENDBRANCH 25 27 ENDBRANCH 1 26 TORSDOF 10