REMARK Name = BDB054787 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.745 -2.098 -0.413 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.307 -2.904 -1.577 0.00 0.00 -0.324 NA ATOM 3 H LIG 1 -0.241 -2.321 -2.211 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 1.127 -3.198 -2.108 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.571 -0.860 -0.908 0.00 0.00 +0.106 C BRANCH 5 10 ATOM 6 N LIG 1 4.940 0.299 -0.439 0.00 0.00 -0.265 N ATOM 7 C LIG 1 4.468 -0.813 0.274 0.00 0.00 +0.234 C ATOM 8 O LIG 1 5.071 -1.882 0.395 0.00 0.00 -0.274 OA ATOM 9 C LIG 1 3.115 -0.622 0.968 0.00 0.00 +0.181 C ATOM 10 N LIG 1 2.097 0.053 0.128 0.00 0.00 -0.286 NA ATOM 11 C LIG 1 2.634 1.350 -0.377 0.00 0.00 +0.033 C ATOM 12 C LIG 1 2.867 2.317 0.814 0.00 0.00 +0.029 C ATOM 13 C LIG 1 1.639 2.076 -1.313 0.00 0.00 +0.029 C ATOM 14 C LIG 1 3.969 1.140 -1.141 0.00 0.00 +0.135 C BRANCH 6 16 ATOM 15 C LIG 1 7.348 0.094 0.116 0.00 0.00 +0.141 A ATOM 16 C LIG 1 6.324 0.377 -0.812 0.00 0.00 +0.078 A ATOM 17 C LIG 1 6.694 0.778 -2.107 0.00 0.00 +0.027 A ATOM 18 C LIG 1 8.040 0.860 -2.479 0.00 0.00 +0.002 A ATOM 19 C LIG 1 9.039 0.566 -1.557 0.00 0.00 +0.004 A ATOM 20 C LIG 1 8.695 0.197 -0.258 0.00 0.00 +0.047 A BRANCH 15 22 ATOM 21 C LIG 1 7.655 -1.268 1.991 0.00 0.00 +0.277 C ATOM 22 O LIG 1 7.010 -0.124 1.432 0.00 0.00 -0.493 OA ENDBRANCH 15 22 ENDBRANCH 6 16 ENDBRANCH 5 10 ENDBRANCH 1 5 BRANCH 1 23 ATOM 23 C LIG 1 -0.483 -1.756 0.493 0.00 0.00 +0.133 C BRANCH 23 24 ATOM 24 O LIG 1 -0.050 -1.448 1.815 0.00 0.00 -0.390 OA ATOM 25 H LIG 1 0.452 -2.214 2.143 0.00 0.00 +0.210 HD ENDBRANCH 23 24 BRANCH 23 26 ATOM 26 C LIG 1 -1.357 -0.615 -0.050 0.00 0.00 +0.046 C BRANCH 26 27 ATOM 27 C LIG 1 -2.793 -0.545 0.527 0.00 0.00 +0.080 C BRANCH 27 28 ATOM 28 C LIG 1 -3.674 0.242 -0.459 0.00 0.00 +0.216 C ATOM 29 N LIG 1 -5.028 0.032 -0.285 0.00 0.00 -0.314 N ATOM 30 H LIG 1 -5.317 -0.748 0.298 0.00 0.00 +0.149 HD ATOM 31 O LIG 1 -3.229 0.997 -1.318 0.00 0.00 -0.276 OA BRANCH 29 32 ATOM 32 C LIG 1 -5.999 0.636 -1.178 0.00 0.00 +0.119 C BRANCH 32 33 ATOM 33 C LIG 1 -7.456 0.520 -0.690 0.00 0.00 +0.057 C ATOM 34 C LIG 1 -8.383 1.282 -1.653 0.00 0.00 +0.022 C ATOM 35 C LIG 1 -7.606 1.146 0.710 0.00 0.00 +0.022 C BRANCH 33 36 ATOM 36 C LIG 1 -7.856 -0.960 -0.639 0.00 0.00 +0.218 C ATOM 37 O LIG 1 -8.041 -1.578 0.406 0.00 0.00 -0.275 OA ATOM 38 N LIG 1 -7.939 -1.626 -1.826 0.00 0.00 -0.329 N ATOM 39 H LIG 1 -8.229 -2.595 -1.790 0.00 0.00 +0.145 HD ATOM 40 H LIG 1 -7.885 -1.182 -2.731 0.00 0.00 +0.145 HD ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 27 28 BRANCH 27 41 ATOM 41 C LIG 1 -2.987 0.054 1.952 0.00 0.00 -0.005 C ATOM 42 C LIG 1 -2.991 -1.021 3.041 0.00 0.00 +0.008 C ATOM 43 C LIG 1 -2.024 1.190 2.299 0.00 0.00 +0.008 C ENDBRANCH 27 41 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 TORSDOF 14