REMARK Name = BDB032677 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.107 0.430 -1.229 0.00 0.00 -0.167 N ATOM 2 H LIG 1 0.794 1.163 -1.865 0.00 0.00 +0.178 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.010 -0.452 -0.915 0.00 0.00 +0.328 A ATOM 4 O LIG 1 -1.292 -0.048 -0.864 0.00 0.00 -0.404 OA ATOM 5 C LIG 1 -1.939 -1.227 -0.596 0.00 0.00 +0.250 A ATOM 6 N LIG 1 -1.114 -2.254 -0.543 0.00 0.00 -0.106 NA ATOM 7 N LIG 1 0.152 -1.749 -0.758 0.00 0.00 -0.091 NA BRANCH 5 8 ATOM 8 C LIG 1 -3.387 -1.179 -0.439 0.00 0.00 +0.042 A ATOM 9 C LIG 1 -4.096 0.033 -0.456 0.00 0.00 +0.062 A ATOM 10 C LIG 1 -5.490 0.056 -0.305 0.00 0.00 +0.162 A ATOM 11 C LIG 1 -6.195 -1.153 -0.139 0.00 0.00 +0.162 A ATOM 12 C LIG 1 -5.492 -2.361 -0.118 0.00 0.00 +0.050 A ATOM 13 C LIG 1 -4.102 -2.371 -0.265 0.00 0.00 +0.017 A BRANCH 10 14 ATOM 14 O LIG 1 -6.250 1.199 -0.315 0.00 0.00 -0.491 OA ATOM 15 C LIG 1 -5.572 2.447 -0.332 0.00 0.00 +0.277 C ENDBRANCH 10 14 BRANCH 11 16 ATOM 16 O LIG 1 -7.556 -1.045 -0.005 0.00 0.00 -0.491 OA ATOM 17 C LIG 1 -8.298 -2.241 0.188 0.00 0.00 +0.277 C ENDBRANCH 11 16 ENDBRANCH 5 8 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 S LIG 1 1.618 1.236 0.173 0.00 0.00 +0.079 S ATOM 19 O LIG 1 1.146 0.551 1.356 0.00 0.00 -0.150 OA ATOM 20 O LIG 1 1.266 2.613 -0.110 0.00 0.00 -0.150 OA BRANCH 18 23 ATOM 21 C LIG 1 5.279 -0.353 -0.527 0.00 0.00 -0.046 A ATOM 22 C LIG 1 3.897 -0.159 -0.428 0.00 0.00 +0.036 A ATOM 23 C LIG 1 3.381 1.034 0.107 0.00 0.00 +0.150 A ATOM 24 C LIG 1 4.236 2.038 0.579 0.00 0.00 +0.147 A ATOM 25 C LIG 1 5.617 1.835 0.479 0.00 0.00 +0.048 A ATOM 26 C LIG 1 6.132 0.654 -0.069 0.00 0.00 +0.007 A BRANCH 21 28 ATOM 27 C LIG 1 6.005 -2.695 0.001 0.00 0.00 +0.009 C ATOM 28 C LIG 1 5.835 -1.640 -1.081 0.00 0.00 +0.032 C ENDBRANCH 21 28 BRANCH 24 29 ATOM 29 O LIG 1 3.666 3.144 1.141 0.00 0.00 -0.493 OA ATOM 30 C LIG 1 4.520 4.194 1.576 0.00 0.00 +0.277 C ENDBRANCH 24 29 ENDBRANCH 18 23 ENDBRANCH 1 18 TORSDOF 8