REMARK Name = BDB033814 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.716 2.490 -0.489 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -1.938 1.247 0.082 0.00 0.00 +0.227 A ATOM 3 N LIG 1 -0.979 0.321 0.296 0.00 0.00 -0.179 NA ATOM 4 C LIG 1 0.275 0.644 -0.049 0.00 0.00 +0.223 A ATOM 5 N LIG 1 0.603 1.824 -0.589 0.00 0.00 -0.222 NA ATOM 6 C LIG 1 -0.391 2.717 -0.789 0.00 0.00 +0.127 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -2.768 4.456 -1.612 0.00 0.00 +0.009 C ATOM 8 C LIG 1 -2.780 3.484 -0.691 0.00 0.00 +0.007 C ENDBRANCH 1 8 BRANCH 4 9 ATOM 9 N LIG 1 1.222 -0.349 0.184 0.00 0.00 -0.284 N ATOM 10 H LIG 1 0.764 -1.148 0.596 0.00 0.00 +0.155 HD BRANCH 9 11 ATOM 11 C LIG 1 2.613 -0.416 0.053 0.00 0.00 +0.034 A ATOM 12 C LIG 1 3.411 0.658 -0.359 0.00 0.00 +0.025 A ATOM 13 C LIG 1 4.798 0.525 -0.495 0.00 0.00 +0.030 A ATOM 14 C LIG 1 5.401 -0.704 -0.232 0.00 0.00 +0.105 A ATOM 15 C LIG 1 4.635 -1.791 0.184 0.00 0.00 +0.030 A ATOM 16 C LIG 1 3.251 -1.642 0.318 0.00 0.00 +0.025 A BRANCH 14 17 ATOM 17 S LIG 1 7.156 -0.867 -0.411 0.00 0.00 +0.056 S ATOM 18 O LIG 1 7.769 0.396 -0.076 0.00 0.00 -0.153 OA ATOM 19 O LIG 1 7.566 -2.116 0.189 0.00 0.00 -0.153 OA BRANCH 17 20 ATOM 20 N LIG 1 7.305 -1.096 -2.073 0.00 0.00 -0.204 NA ATOM 21 H LIG 1 6.436 -0.932 -2.581 0.00 0.00 +0.144 HD ATOM 22 H LIG 1 7.678 -2.031 -2.244 0.00 0.00 +0.144 HD ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 9 11 ENDBRANCH 4 9 BRANCH 2 23 ATOM 23 O LIG 1 -3.244 0.930 0.420 0.00 0.00 -0.470 OA BRANCH 23 24 ATOM 24 C LIG 1 -3.407 -0.308 1.107 0.00 0.00 +0.203 C ATOM 25 C LIG 1 -3.476 -1.514 0.161 0.00 0.00 +0.155 C ATOM 26 C LIG 1 -4.127 -2.583 1.028 0.00 0.00 +0.035 C ATOM 27 C LIG 1 -5.117 -1.825 1.921 0.00 0.00 +0.006 C ATOM 28 C LIG 1 -4.784 -0.341 1.772 0.00 0.00 +0.047 C BRANCH 25 29 ATOM 29 O LIG 1 -4.326 -1.251 -0.958 0.00 0.00 -0.388 OA ATOM 30 H LIG 1 -4.049 -0.386 -1.313 0.00 0.00 +0.210 HD ENDBRANCH 25 29 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 8