REMARK Name = BDB025437 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.937 0.404 0.013 0.00 0.00 -0.160 NA ATOM 2 C LIG 1 -2.616 1.042 -0.334 0.00 0.00 +0.168 C ATOM 3 C LIG 1 -1.531 0.003 -0.313 0.00 0.00 +0.084 A ATOM 4 N LIG 1 -0.228 0.295 -0.337 0.00 0.00 -0.166 NA ATOM 5 N LIG 1 0.399 -0.926 -0.317 0.00 0.00 -0.185 N ATOM 6 C LIG 1 -0.533 -1.972 -0.292 0.00 0.00 +0.126 A ATOM 7 C LIG 1 1.808 -1.025 -0.347 0.00 0.00 +0.257 C ATOM 8 O LIG 1 2.328 -2.137 -0.409 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -1.773 -1.387 -0.299 0.00 0.00 +0.018 A ATOM 10 C LIG 1 -3.145 -1.949 -0.266 0.00 0.00 +0.057 C ATOM 11 C LIG 1 -4.160 -0.885 -0.726 0.00 0.00 +0.116 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 2.543 0.309 -0.334 0.00 0.00 +0.113 C ATOM 13 C LIG 1 3.916 0.232 0.330 0.00 0.00 -0.014 A ATOM 14 C LIG 1 5.022 0.885 -0.244 0.00 0.00 +0.031 A ATOM 15 C LIG 1 6.276 0.767 0.370 0.00 0.00 +0.023 A ATOM 16 C LIG 1 6.423 0.092 1.582 0.00 0.00 +0.002 A ATOM 17 C LIG 1 5.317 -0.492 2.187 0.00 0.00 +0.000 A ATOM 18 N LIG 1 4.936 1.544 -1.482 0.00 0.00 -0.344 N ATOM 19 H LIG 1 5.639 2.274 -1.572 0.00 0.00 +0.146 HD ATOM 20 C LIG 1 3.603 1.971 -1.872 0.00 0.00 +0.102 C ATOM 21 C LIG 1 4.070 -0.422 1.567 0.00 0.00 +0.006 A ATOM 22 C LIG 1 2.648 0.796 -1.786 0.00 0.00 +0.036 C ENDBRANCH 7 12 BRANCH 1 23 ATOM 23 S LIG 1 -5.197 1.519 -0.085 0.00 0.00 +0.097 S ATOM 24 O LIG 1 -4.787 2.739 0.565 0.00 0.00 -0.141 OA ATOM 25 O LIG 1 -5.700 1.496 -1.436 0.00 0.00 -0.141 OA BRANCH 23 27 ATOM 26 C LIG 1 -6.006 0.564 2.288 0.00 0.00 +0.129 C ATOM 27 N LIG 1 -6.327 0.765 0.879 0.00 0.00 -0.183 NA ATOM 28 H LIG 1 -6.825 0.018 0.406 0.00 0.00 +0.149 HD ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 6 29 ATOM 29 N LIG 1 -0.188 -3.279 -0.257 0.00 0.00 -0.343 N ATOM 30 H LIG 1 -0.850 -4.022 -0.459 0.00 0.00 +0.144 HD ATOM 31 H LIG 1 0.793 -3.549 -0.393 0.00 0.00 +0.144 HD ENDBRANCH 6 29 TORSDOF 4