REMARK Name = BDB002778 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.176 -0.192 -0.257 0.00 0.00 -0.194 N ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 3.458 1.982 1.339 0.00 0.00 +0.121 A ATOM 3 C LIG 1 3.547 1.434 0.059 0.00 0.00 +0.047 A ATOM 4 C LIG 1 2.470 0.716 -0.476 0.00 0.00 +0.028 A ATOM 5 C LIG 1 1.292 0.554 0.261 0.00 0.00 +0.052 A ATOM 6 C LIG 1 1.210 1.087 1.547 0.00 0.00 +0.028 A ATOM 7 C LIG 1 2.286 1.802 2.078 0.00 0.00 +0.047 A BRANCH 2 8 ATOM 8 O LIG 1 4.428 2.704 1.976 0.00 0.00 -0.492 OA BRANCH 8 10 ATOM 9 C LIG 1 6.608 3.633 2.213 0.00 0.00 +0.048 C ATOM 10 C LIG 1 5.679 2.847 1.306 0.00 0.00 +0.225 C ENDBRANCH 8 10 ENDBRANCH 2 8 ENDBRANCH 1 5 BRANCH 1 11 ATOM 11 S LIG 1 -0.007 -1.814 0.319 0.00 0.00 +0.082 S ATOM 12 O LIG 1 -1.274 -2.265 -0.229 0.00 0.00 -0.150 OA ATOM 13 O LIG 1 0.090 -1.773 1.765 0.00 0.00 -0.150 OA BRANCH 11 14 ATOM 14 C LIG 1 1.280 -2.780 -0.340 0.00 0.00 +0.192 A ATOM 15 C LIG 1 2.596 -2.756 0.344 0.00 0.00 +0.281 A ATOM 16 O LIG 1 2.876 -2.000 1.264 0.00 0.00 -0.266 OA ATOM 17 N LIG 1 3.549 -3.617 -0.131 0.00 0.00 -0.273 N ATOM 18 H LIG 1 4.451 -3.602 0.322 0.00 0.00 +0.173 HD ATOM 19 C LIG 1 3.422 -4.397 -1.236 0.00 0.00 +0.327 A ATOM 20 O LIG 1 4.338 -5.084 -1.669 0.00 0.00 -0.247 OA ATOM 21 N LIG 1 2.200 -4.355 -1.841 0.00 0.00 -0.310 N ATOM 22 H LIG 1 2.109 -4.967 -2.646 0.00 0.00 +0.170 HD ATOM 23 C LIG 1 1.130 -3.590 -1.413 0.00 0.00 +0.049 A ATOM 24 C LIG 1 -0.114 -3.780 -2.244 0.00 0.00 +0.065 C ENDBRANCH 11 14 ENDBRANCH 1 11 BRANCH 1 25 ATOM 25 C LIG 1 -0.205 0.057 -1.673 0.00 0.00 +0.227 C BRANCH 25 26 ATOM 26 C LIG 1 -1.710 0.122 -1.895 0.00 0.00 +0.236 C ATOM 27 N LIG 1 -2.397 0.553 -0.774 0.00 0.00 -0.284 N ATOM 28 H LIG 1 -1.829 0.607 0.064 0.00 0.00 +0.155 HD ATOM 29 O LIG 1 -2.176 -0.127 -3.004 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 -3.779 0.791 -0.622 0.00 0.00 +0.037 A ATOM 31 C LIG 1 -4.274 1.098 0.664 0.00 0.00 -0.029 A ATOM 32 C LIG 1 -3.386 1.151 1.879 0.00 0.00 +0.045 C ATOM 33 C LIG 1 -5.646 1.357 0.829 0.00 0.00 +0.005 A ATOM 34 C LIG 1 -6.519 1.310 -0.256 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -6.041 0.993 -1.528 0.00 0.00 -0.049 A ATOM 36 C LIG 1 -6.967 0.970 -2.708 0.00 0.00 +0.044 C ATOM 37 C LIG 1 -4.670 0.749 -1.702 0.00 0.00 +0.027 A ENDBRANCH 27 30 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 8