REMARK Name = BDB053645 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.134 0.493 -0.915 0.00 0.00 +0.153 A ATOM 2 C LIG 1 -0.200 0.985 -0.749 0.00 0.00 +0.107 A ATOM 3 N LIG 1 -0.387 2.331 -0.735 0.00 0.00 -0.232 N ATOM 4 C LIG 1 -1.717 2.605 -0.560 0.00 0.00 +0.136 A ATOM 5 C LIG 1 -2.393 1.408 -0.464 0.00 0.00 +0.054 A ATOM 6 N LIG 1 0.585 3.236 -0.869 0.00 0.00 -0.139 NA ATOM 7 C LIG 1 1.764 2.723 -1.016 0.00 0.00 +0.214 A ATOM 8 C LIG 1 -1.428 0.377 -0.587 0.00 0.00 +0.056 A ATOM 9 N LIG 1 2.076 1.383 -1.051 0.00 0.00 -0.203 NA ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 -3.760 1.332 -0.280 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.255 2.213 -0.208 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -4.482 0.151 -0.195 0.00 0.00 +0.218 C ATOM 13 O LIG 1 -4.017 -0.980 -0.283 0.00 0.00 -0.275 OA BRANCH 12 14 ATOM 14 C LIG 1 -5.960 0.419 0.033 0.00 0.00 +0.111 C BRANCH 14 15 ATOM 15 C LIG 1 -6.769 -0.881 0.068 0.00 0.00 +0.093 C BRANCH 15 16 ATOM 16 N LIG 1 -8.215 -0.747 0.316 0.00 0.00 -0.302 NA ATOM 17 C LIG 1 -8.525 -0.249 1.659 0.00 0.00 +0.084 C ATOM 18 C LIG 1 -10.028 -0.328 1.934 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -10.828 0.413 0.868 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -10.431 -0.063 -0.525 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -8.916 0.008 -0.727 0.00 0.00 +0.084 C ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 5 10 BRANCH 1 22 ATOM 22 N LIG 1 1.401 -0.868 -0.931 0.00 0.00 -0.283 N ATOM 23 H LIG 1 0.578 -1.455 -0.839 0.00 0.00 +0.155 HD BRANCH 22 29 ATOM 24 C LIG 1 5.197 -4.076 -1.297 0.00 0.00 +0.067 C ATOM 25 C LIG 1 4.323 -2.883 -1.214 0.00 0.00 +0.062 A ATOM 26 N LIG 1 4.855 -1.655 -1.259 0.00 0.00 -0.178 NA ATOM 27 N LIG 1 3.787 -0.843 -1.133 0.00 0.00 -0.264 N ATOM 28 H LIG 1 3.920 0.163 -1.113 0.00 0.00 +0.190 HD ATOM 29 C LIG 1 2.593 -1.505 -1.044 0.00 0.00 +0.120 A ATOM 30 C LIG 1 2.913 -2.841 -1.084 0.00 0.00 +0.068 A ENDBRANCH 22 29 ENDBRANCH 1 22 BRANCH 7 31 ATOM 31 S LIG 1 3.085 3.885 -1.208 0.00 0.00 -0.048 S BRANCH 31 32 ATOM 32 C LIG 1 4.472 2.950 -0.605 0.00 0.00 +0.016 A ATOM 33 C LIG 1 5.396 2.419 -1.504 0.00 0.00 +0.017 A ATOM 34 C LIG 1 6.432 1.601 -1.043 0.00 0.00 +0.024 A ATOM 35 C LIG 1 6.568 1.318 0.322 0.00 0.00 +0.033 A ATOM 36 C LIG 1 5.674 1.897 1.222 0.00 0.00 +0.024 A ATOM 37 C LIG 1 4.630 2.708 0.761 0.00 0.00 +0.017 A BRANCH 35 38 ATOM 38 N LIG 1 7.592 0.425 0.691 0.00 0.00 -0.285 N ATOM 39 H LIG 1 8.101 0.008 -0.075 0.00 0.00 +0.155 HD ATOM 40 C LIG 1 7.918 -0.009 1.958 0.00 0.00 +0.220 C ATOM 41 O LIG 1 7.425 0.368 3.011 0.00 0.00 -0.275 OA BRANCH 40 42 ATOM 42 C LIG 1 8.998 -1.044 2.029 0.00 0.00 +0.075 C ATOM 43 C LIG 1 9.106 -2.167 1.022 0.00 0.00 +0.013 C ATOM 44 C LIG 1 10.160 -1.097 1.066 0.00 0.00 +0.013 C ENDBRANCH 40 42 ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 7 31 TORSDOF 10