REMARK Name = BDB048460 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.076 -1.818 1.439 0.00 0.00 +0.100 A ATOM 2 C LIG 1 -2.359 -1.262 1.127 0.00 0.00 +0.029 A ATOM 3 C LIG 1 -3.151 -2.352 0.780 0.00 0.00 +0.066 A ATOM 4 C LIG 1 -4.493 -2.240 0.404 0.00 0.00 +0.029 A ATOM 5 C LIG 1 -5.040 -0.954 0.377 0.00 0.00 +0.026 A ATOM 6 C LIG 1 -4.272 0.160 0.714 0.00 0.00 +0.049 A ATOM 7 N LIG 1 -2.330 -3.439 0.889 0.00 0.00 -0.276 N ATOM 8 H LIG 1 -2.565 -4.409 0.712 0.00 0.00 +0.189 HD ATOM 9 C LIG 1 -2.929 0.027 1.081 0.00 0.00 +0.036 A ATOM 10 N LIG 1 -1.075 -3.151 1.261 0.00 0.00 -0.173 NA ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 2.564 -0.870 1.784 0.00 0.00 +0.034 A ATOM 12 C LIG 1 1.386 -1.514 1.379 0.00 0.00 +0.033 A ATOM 13 C LIG 1 0.134 -1.126 1.883 0.00 0.00 +0.004 A ATOM 14 C LIG 1 0.072 -0.090 2.820 0.00 0.00 +0.010 A ATOM 15 C LIG 1 1.239 0.557 3.227 0.00 0.00 +0.002 A ATOM 16 C LIG 1 2.478 0.171 2.708 0.00 0.00 +0.023 A BRANCH 11 18 ATOM 17 C LIG 1 5.050 -0.851 1.455 0.00 0.00 +0.218 C ATOM 18 N LIG 1 3.772 -1.328 1.218 0.00 0.00 -0.285 N ATOM 19 H LIG 1 3.684 -2.092 0.560 0.00 0.00 +0.155 HD ATOM 20 O LIG 1 5.364 0.057 2.216 0.00 0.00 -0.275 OA BRANCH 17 21 ATOM 21 C LIG 1 6.088 -1.617 0.650 0.00 0.00 +0.107 C BRANCH 21 22 ATOM 22 C LIG 1 7.484 -1.015 0.780 0.00 0.00 +0.130 C BRANCH 22 23 ATOM 23 C LIG 1 7.632 0.373 0.199 0.00 0.00 +0.308 C ATOM 24 O LIG 1 8.554 1.124 0.496 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 6.685 0.637 -0.741 0.00 0.00 -0.465 OA BRANCH 25 27 ATOM 26 C LIG 1 7.659 1.930 -2.541 0.00 0.00 +0.048 C ATOM 27 C LIG 1 6.740 1.943 -1.334 0.00 0.00 +0.229 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 11 18 ENDBRANCH 1 13 BRANCH 6 28 ATOM 28 N LIG 1 -4.850 1.457 0.626 0.00 0.00 -0.216 N ATOM 29 H LIG 1 -4.673 2.103 1.395 0.00 0.00 +0.174 HD BRANCH 28 30 ATOM 30 S LIG 1 -4.748 2.268 -0.857 0.00 0.00 +0.072 S ATOM 31 O LIG 1 -5.101 3.645 -0.579 0.00 0.00 -0.150 OA ATOM 32 O LIG 1 -3.497 1.936 -1.502 0.00 0.00 -0.150 OA BRANCH 30 33 ATOM 33 C LIG 1 -6.084 1.557 -1.782 0.00 0.00 +0.108 A ATOM 34 C LIG 1 -7.397 1.947 -1.501 0.00 0.00 +0.029 A ATOM 35 C LIG 1 -8.447 1.397 -2.235 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -8.184 0.470 -3.245 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -6.870 0.094 -3.531 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -5.813 0.640 -2.802 0.00 0.00 +0.029 A ENDBRANCH 30 33 ENDBRANCH 28 30 ENDBRANCH 6 28 TORSDOF 10