REMARK Name = BDB064680 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.657 0.349 0.148 0.00 0.00 +0.229 C ATOM 2 N LIG 1 -1.977 -0.648 0.829 0.00 0.00 -0.271 N ATOM 3 C LIG 1 -0.531 -0.569 0.998 0.00 0.00 +0.238 C ATOM 4 C LIG 1 -0.191 -1.773 1.886 0.00 0.00 +0.087 C ATOM 5 C LIG 1 -1.427 -1.930 2.751 0.00 0.00 +0.136 C ATOM 6 C LIG 1 -2.563 -1.573 1.793 0.00 0.00 +0.141 C ATOM 7 O LIG 1 -2.069 1.325 -0.317 0.00 0.00 -0.275 OA ENDROOT BRANCH 5 8 ATOM 8 O LIG 1 -1.400 -1.010 3.839 0.00 0.00 -0.390 OA ATOM 9 H LIG 1 -0.604 -1.189 4.369 0.00 0.00 +0.210 HD ENDBRANCH 5 8 BRANCH 1 10 ATOM 10 C LIG 1 -4.173 0.152 -0.063 0.00 0.00 +0.149 C BRANCH 10 15 ATOM 11 C LIG 1 -6.761 3.734 2.523 0.00 0.00 +0.069 C ATOM 12 C LIG 1 -5.993 2.932 1.546 0.00 0.00 +0.081 A ATOM 13 N LIG 1 -5.639 3.463 0.371 0.00 0.00 -0.083 NA ATOM 14 O LIG 1 -4.924 2.479 -0.286 0.00 0.00 -0.359 OA ATOM 15 C LIG 1 -4.882 1.355 0.479 0.00 0.00 +0.150 A ATOM 16 C LIG 1 -5.544 1.598 1.661 0.00 0.00 +0.071 A ENDBRANCH 10 15 BRANCH 10 17 ATOM 17 C LIG 1 -4.546 -0.275 -1.525 0.00 0.00 -0.020 C ATOM 18 C LIG 1 -6.079 -0.419 -1.661 0.00 0.00 +0.012 C ATOM 19 C LIG 1 -4.051 0.690 -2.619 0.00 0.00 +0.012 C ATOM 20 C LIG 1 -3.927 -1.663 -1.817 0.00 0.00 +0.012 C ENDBRANCH 10 17 ENDBRANCH 1 10 BRANCH 3 21 ATOM 21 O LIG 1 0.082 -0.661 -0.294 0.00 0.00 -0.257 OA BRANCH 21 22 ATOM 22 N LIG 1 1.469 -0.958 -0.204 0.00 0.00 -0.189 N ATOM 23 H LIG 1 1.770 -1.621 -0.910 0.00 0.00 +0.183 HD ATOM 24 C LIG 1 2.292 0.115 0.075 0.00 0.00 +0.267 C ATOM 25 O LIG 1 1.925 1.182 0.551 0.00 0.00 -0.268 OA BRANCH 24 26 ATOM 26 C LIG 1 3.733 -0.082 -0.252 0.00 0.00 +0.039 A ATOM 27 C LIG 1 4.335 -1.346 -0.240 0.00 0.00 +0.014 A ATOM 28 C LIG 1 5.693 -1.477 -0.551 0.00 0.00 +0.010 A ATOM 29 C LIG 1 6.467 -0.352 -0.871 0.00 0.00 -0.010 A ATOM 30 C LIG 1 5.862 0.911 -0.864 0.00 0.00 +0.010 A ATOM 31 C LIG 1 4.505 1.047 -0.553 0.00 0.00 +0.014 A BRANCH 29 32 ATOM 32 C LIG 1 7.889 -0.484 -1.185 0.00 0.00 +0.042 A ATOM 33 C LIG 1 9.002 0.079 -0.573 0.00 0.00 +0.053 A ATOM 34 C LIG 1 9.015 0.969 0.620 0.00 0.00 +0.067 C ATOM 35 N LIG 1 10.219 -0.247 -1.155 0.00 0.00 -0.252 NA ATOM 36 C LIG 1 10.020 -1.037 -2.184 0.00 0.00 +0.156 A ATOM 37 S LIG 1 8.393 -1.445 -2.520 0.00 0.00 -0.075 S ENDBRANCH 29 32 ENDBRANCH 24 26 ENDBRANCH 21 22 ENDBRANCH 3 21 TORSDOF 8