REMARK Name = BDB037281 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.900 -0.130 1.926 0.00 0.00 +0.192 A ATOM 2 C LIG 1 0.413 0.096 1.444 0.00 0.00 +0.106 A ATOM 3 C LIG 1 0.946 -1.169 1.327 0.00 0.00 +0.173 A ATOM 4 C LIG 1 2.235 -1.434 0.885 0.00 0.00 +0.055 A ATOM 5 C LIG 1 3.030 -0.327 0.507 0.00 0.00 -0.016 A ATOM 6 C LIG 1 2.503 0.990 0.582 0.00 0.00 +0.000 A ATOM 7 C LIG 1 3.328 2.186 0.163 0.00 0.00 +0.042 C ATOM 8 C LIG 1 2.476 3.436 -0.004 0.00 0.00 +0.046 C ATOM 9 C LIG 1 1.527 3.539 1.171 0.00 0.00 +0.229 C ATOM 10 O LIG 1 0.612 2.442 1.184 0.00 0.00 -0.491 OA ATOM 11 O LIG 1 0.016 -2.086 1.704 0.00 0.00 -0.353 OA ATOM 12 C LIG 1 1.195 1.204 1.079 0.00 0.00 +0.138 A ATOM 13 N LIG 1 -1.153 -1.434 2.067 0.00 0.00 -0.060 NA ENDROOT BRANCH 1 14 ATOM 14 N LIG 1 -1.809 0.889 2.179 0.00 0.00 -0.196 N ATOM 15 H LIG 1 -1.522 1.843 1.963 0.00 0.00 +0.175 HD BRANCH 14 16 ATOM 16 S LIG 1 -3.470 0.679 2.157 0.00 0.00 +0.081 S ATOM 17 O LIG 1 -3.804 -0.155 3.292 0.00 0.00 -0.150 OA ATOM 18 O LIG 1 -4.034 2.010 2.031 0.00 0.00 -0.150 OA BRANCH 16 20 ATOM 19 C LIG 1 -4.609 -1.295 0.587 0.00 0.00 +0.150 A ATOM 20 C LIG 1 -3.793 -0.157 0.617 0.00 0.00 +0.192 A ATOM 21 C LIG 1 -3.213 0.333 -0.575 0.00 0.00 +0.160 A ATOM 22 C LIG 1 -3.446 -0.358 -1.773 0.00 0.00 +0.048 A ATOM 23 C LIG 1 -4.255 -1.495 -1.795 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -4.847 -1.952 -0.623 0.00 0.00 +0.048 A BRANCH 19 26 ATOM 25 C LIG 1 -4.738 -2.945 2.197 0.00 0.00 +0.277 C ATOM 26 O LIG 1 -5.290 -1.728 1.689 0.00 0.00 -0.493 OA ENDBRANCH 19 26 BRANCH 21 27 ATOM 27 O LIG 1 -2.462 1.474 -0.490 0.00 0.00 -0.404 OA BRANCH 27 28 ATOM 28 C LIG 1 -1.824 1.975 -1.654 0.00 0.00 +0.575 C ATOM 29 F LIG 1 -0.952 1.073 -2.151 0.00 0.00 -0.133 F ATOM 30 F LIG 1 -1.131 3.087 -1.323 0.00 0.00 -0.133 F ATOM 31 F LIG 1 -2.724 2.306 -2.602 0.00 0.00 -0.133 F ENDBRANCH 27 28 ENDBRANCH 21 27 ENDBRANCH 16 20 ENDBRANCH 14 16 ENDBRANCH 1 14 BRANCH 5 32 ATOM 32 C LIG 1 4.440 -0.624 0.027 0.00 0.00 +0.179 C BRANCH 32 33 ATOM 33 N LIG 1 4.440 -1.279 -1.275 0.00 0.00 -0.267 N ATOM 34 N LIG 1 4.609 -2.616 -1.356 0.00 0.00 -0.179 NA ATOM 35 C LIG 1 4.572 -2.861 -2.668 0.00 0.00 +0.134 A ATOM 36 C LIG 1 4.393 -1.691 -3.428 0.00 0.00 +0.041 A ATOM 37 C LIG 1 4.318 -0.680 -2.499 0.00 0.00 +0.108 A ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 8