REMARK Name = BDB037182 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.501 -0.243 1.398 0.00 0.00 -0.180 N ATOM 2 H LIG 1 0.258 0.323 1.773 0.00 0.00 +0.177 HD ATOM 3 C LIG 1 -0.361 -0.787 0.115 0.00 0.00 +0.281 C ATOM 4 O LIG 1 -1.224 -1.423 -0.466 0.00 0.00 -0.267 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.965 -0.475 -0.502 0.00 0.00 +0.131 A ATOM 6 N LIG 1 1.792 0.323 0.229 0.00 0.00 -0.208 NA ATOM 7 C LIG 1 2.994 0.609 -0.319 0.00 0.00 +0.220 A ATOM 8 C LIG 1 3.409 0.151 -1.570 0.00 0.00 +0.035 A ATOM 9 C LIG 1 2.525 -0.664 -2.291 0.00 0.00 +0.013 A ATOM 10 C LIG 1 1.283 -0.984 -1.753 0.00 0.00 +0.033 A BRANCH 7 11 ATOM 11 O LIG 1 3.854 1.440 0.363 0.00 0.00 -0.479 OA ATOM 12 C LIG 1 3.484 1.673 1.717 0.00 0.00 +0.279 C ENDBRANCH 7 11 BRANCH 8 13 ATOM 13 C LIG 1 4.769 0.490 -2.122 0.00 0.00 +0.184 C BRANCH 13 14 ATOM 14 N LIG 1 5.824 -0.312 -1.513 0.00 0.00 -0.267 N ATOM 15 N LIG 1 6.838 0.290 -0.859 0.00 0.00 -0.179 NA ATOM 16 C LIG 1 7.617 -0.723 -0.475 0.00 0.00 +0.134 A ATOM 17 C LIG 1 7.128 -1.968 -0.906 0.00 0.00 +0.041 A ATOM 18 C LIG 1 5.974 -1.671 -1.591 0.00 0.00 +0.108 A ENDBRANCH 13 14 ENDBRANCH 8 13 ENDBRANCH 3 5 BRANCH 1 19 ATOM 19 S LIG 1 -1.815 -0.423 2.391 0.00 0.00 +0.078 S ATOM 20 O LIG 1 -1.560 0.443 3.525 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 -2.019 -1.843 2.567 0.00 0.00 -0.150 OA BRANCH 19 25 ATOM 22 C LIG 1 -5.139 1.595 -0.025 0.00 0.00 +0.124 A ATOM 23 C LIG 1 -5.357 0.327 0.515 0.00 0.00 +0.093 A ATOM 24 C LIG 1 -4.348 -0.318 1.247 0.00 0.00 +0.150 A ATOM 25 C LIG 1 -3.129 0.321 1.464 0.00 0.00 +0.150 A ATOM 26 C LIG 1 -2.913 1.602 0.937 0.00 0.00 +0.036 A ATOM 27 C LIG 1 -3.913 2.227 0.189 0.00 0.00 +0.048 A BRANCH 22 29 ATOM 28 C LIG 1 -7.312 1.738 -0.979 0.00 0.00 +0.277 C ATOM 29 O LIG 1 -6.033 2.321 -0.762 0.00 0.00 -0.495 OA ENDBRANCH 22 29 BRANCH 24 30 ATOM 30 O LIG 1 -4.646 -1.524 1.817 0.00 0.00 -0.493 OA ATOM 31 C LIG 1 -4.565 -2.577 0.853 0.00 0.00 +0.277 C ENDBRANCH 24 30 ENDBRANCH 19 25 ENDBRANCH 1 19 TORSDOF 8