REMARK Name = BDB053518 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.325 0.600 0.537 0.00 0.00 +0.120 A ATOM 2 N LIG 1 1.486 1.312 0.644 0.00 0.00 -0.263 N ATOM 3 H LIG 1 1.593 2.314 0.726 0.00 0.00 +0.190 HD ATOM 4 N LIG 1 2.597 0.561 0.637 0.00 0.00 -0.172 NA ATOM 5 C LIG 1 2.150 -0.703 0.533 0.00 0.00 +0.094 A ATOM 6 C LIG 1 0.728 -0.715 0.478 0.00 0.00 +0.073 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 3.074 -1.844 0.495 0.00 0.00 +0.004 A ATOM 8 C LIG 1 4.459 -1.639 0.611 0.00 0.00 +0.034 A ATOM 9 C LIG 1 5.342 -2.717 0.575 0.00 0.00 +0.049 A ATOM 10 C LIG 1 4.864 -4.015 0.411 0.00 0.00 +0.024 A ATOM 11 C LIG 1 3.493 -4.236 0.296 0.00 0.00 +0.002 A ATOM 12 C LIG 1 2.604 -3.157 0.339 0.00 0.00 +0.010 A BRANCH 9 13 ATOM 13 N LIG 1 6.743 -2.485 0.647 0.00 0.00 -0.216 N ATOM 14 H LIG 1 7.286 -3.074 1.276 0.00 0.00 +0.174 HD BRANCH 13 15 ATOM 15 S LIG 1 7.578 -2.229 -0.801 0.00 0.00 +0.072 S ATOM 16 O LIG 1 8.983 -2.365 -0.473 0.00 0.00 -0.150 OA ATOM 17 O LIG 1 6.986 -3.028 -1.852 0.00 0.00 -0.150 OA BRANCH 15 18 ATOM 18 C LIG 1 7.274 -0.514 -1.136 0.00 0.00 +0.108 A ATOM 19 C LIG 1 6.290 -0.151 -2.060 0.00 0.00 +0.029 A ATOM 20 C LIG 1 6.067 1.198 -2.330 0.00 0.00 +0.002 A ATOM 21 C LIG 1 6.832 2.175 -1.690 0.00 0.00 +0.000 A ATOM 22 C LIG 1 7.825 1.808 -0.780 0.00 0.00 +0.002 A ATOM 23 C LIG 1 8.053 0.460 -0.502 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 -0.882 1.220 0.539 0.00 0.00 -0.285 N ATOM 25 H LIG 1 -0.925 2.230 0.457 0.00 0.00 +0.155 HD BRANCH 24 31 ATOM 26 C LIG 1 -3.352 -2.363 -1.557 0.00 0.00 +0.088 C ATOM 27 C LIG 1 -3.322 -1.037 -0.866 0.00 0.00 +0.130 A ATOM 28 N LIG 1 -4.500 -0.458 -0.582 0.00 0.00 -0.218 NA ATOM 29 C LIG 1 -4.484 0.722 0.057 0.00 0.00 +0.127 A ATOM 30 C LIG 1 -3.281 1.288 0.441 0.00 0.00 +0.087 A ATOM 31 C LIG 1 -2.104 0.634 0.113 0.00 0.00 +0.129 A ATOM 32 N LIG 1 -2.123 -0.538 -0.536 0.00 0.00 -0.217 NA BRANCH 29 33 ATOM 33 N LIG 1 -5.700 1.341 0.390 0.00 0.00 -0.315 N ATOM 34 C LIG 1 -5.843 2.752 0.023 0.00 0.00 +0.109 C ATOM 35 C LIG 1 -6.897 3.400 0.921 0.00 0.00 +0.050 C ATOM 36 C LIG 1 -7.980 2.416 1.367 0.00 0.00 +0.118 C ATOM 37 C LIG 1 -8.181 1.309 0.342 0.00 0.00 +0.050 C ATOM 38 C LIG 1 -6.891 0.516 0.120 0.00 0.00 +0.109 C BRANCH 36 39 ATOM 39 O LIG 1 -9.198 3.133 1.560 0.00 0.00 -0.392 OA ATOM 40 H LIG 1 -9.851 2.507 1.919 0.00 0.00 +0.210 HD ENDBRANCH 36 39 ENDBRANCH 29 33 ENDBRANCH 24 31 ENDBRANCH 1 24 TORSDOF 8