REMARK Name = BDB031204 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.349 -1.123 0.758 0.00 0.00 -0.025 A ATOM 2 C LIG 1 1.802 0.141 0.335 0.00 0.00 +0.036 A ATOM 3 C LIG 1 0.855 1.111 -0.033 0.00 0.00 +0.071 A ATOM 4 C LIG 1 -0.517 0.836 0.008 0.00 0.00 +0.143 A ATOM 5 C LIG 1 -0.980 -0.431 0.424 0.00 0.00 +0.076 A ATOM 6 C LIG 1 -0.034 -1.392 0.791 0.00 0.00 +0.032 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 3.184 0.411 0.303 0.00 0.00 -0.329 N ATOM 8 C LIG 1 3.635 1.153 1.495 0.00 0.00 +0.106 C ATOM 9 C LIG 1 5.033 1.747 1.285 0.00 0.00 +0.038 C ATOM 10 C LIG 1 5.878 0.856 0.362 0.00 0.00 +0.060 C ATOM 11 C LIG 1 5.206 0.705 -1.023 0.00 0.00 +0.038 C ATOM 12 C LIG 1 3.691 0.918 -0.971 0.00 0.00 +0.106 C BRANCH 10 13 ATOM 13 N LIG 1 7.293 1.268 0.322 0.00 0.00 -0.297 NA ATOM 14 C LIG 1 7.539 2.667 -0.068 0.00 0.00 +0.100 C ATOM 15 C LIG 1 8.966 2.942 -0.614 0.00 0.00 +0.099 C ATOM 16 N LIG 1 10.030 2.084 -0.064 0.00 0.00 -0.303 NA ATOM 17 C LIG 1 10.262 2.385 1.350 0.00 0.00 +0.105 C ATOM 18 C LIG 1 9.667 0.660 -0.244 0.00 0.00 +0.099 C ATOM 19 C LIG 1 8.156 0.348 -0.429 0.00 0.00 +0.100 C ENDBRANCH 10 13 ENDBRANCH 2 7 BRANCH 1 21 ATOM 20 C LIG 1 2.787 -3.004 -0.090 0.00 0.00 +0.009 C ATOM 21 C LIG 1 2.308 -2.232 1.131 0.00 0.00 +0.034 C ENDBRANCH 1 21 BRANCH 4 22 ATOM 22 O LIG 1 -1.508 1.732 -0.332 0.00 0.00 -0.493 OA ATOM 23 C LIG 1 -1.097 3.006 -0.810 0.00 0.00 +0.277 C ENDBRANCH 4 22 BRANCH 5 24 ATOM 24 N LIG 1 -2.366 -0.657 0.448 0.00 0.00 -0.281 N ATOM 25 H LIG 1 -2.916 0.138 0.146 0.00 0.00 +0.155 HD BRANCH 24 26 ATOM 26 C LIG 1 -3.182 -1.731 0.763 0.00 0.00 +0.221 A ATOM 27 N LIG 1 -4.499 -1.503 0.634 0.00 0.00 -0.198 NA ATOM 28 C LIG 1 -5.369 -2.490 0.933 0.00 0.00 +0.142 A ATOM 29 C LIG 1 -4.924 -3.741 1.332 0.00 0.00 +0.076 A ATOM 30 BR LIG 1 -6.077 -5.178 1.737 0.00 0.00 -0.045 Br ATOM 31 C LIG 1 -3.563 -3.891 1.438 0.00 0.00 +0.133 A ATOM 32 N LIG 1 -2.684 -2.908 1.167 0.00 0.00 -0.221 NA BRANCH 28 33 ATOM 33 N LIG 1 -6.764 -2.268 0.732 0.00 0.00 -0.298 N ATOM 34 H LIG 1 -7.250 -2.734 1.501 0.00 0.00 +0.154 HD BRANCH 33 35 ATOM 35 C LIG 1 -7.346 -0.982 0.579 0.00 0.00 +0.043 A ATOM 36 C LIG 1 -8.270 -0.736 -0.448 0.00 0.00 +0.033 A ATOM 37 C LIG 1 -8.907 0.519 -0.505 0.00 0.00 +0.016 A ATOM 38 C LIG 1 -8.659 1.515 0.447 0.00 0.00 -0.050 A ATOM 39 C LIG 1 -9.325 2.854 0.335 0.00 0.00 +0.044 C ATOM 40 C LIG 1 -7.739 1.259 1.462 0.00 0.00 +0.005 A ATOM 41 C LIG 1 -7.101 0.019 1.534 0.00 0.00 +0.024 A BRANCH 36 42 ATOM 42 P LIG 1 -8.645 -1.906 -1.726 0.00 0.00 +0.112 P ATOM 43 O LIG 1 -9.666 -1.437 -2.739 0.00 0.00 -0.317 OA ATOM 44 C LIG 1 -7.141 -2.377 -2.590 0.00 0.00 +0.086 C ATOM 45 C LIG 1 -9.222 -3.452 -1.012 0.00 0.00 +0.086 C ENDBRANCH 36 42 ENDBRANCH 33 35 ENDBRANCH 28 33 ENDBRANCH 24 26 ENDBRANCH 5 24 TORSDOF 9