REMARK Name = BDB012729 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.042 -2.590 -0.538 0.00 0.00 -0.363 OA ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.072 -3.678 0.129 0.00 0.00 +0.040 C ATOM 3 C LIG 1 -1.390 -2.335 -0.110 0.00 0.00 +0.136 C BRANCH 3 4 ATOM 4 C LIG 1 -2.096 -1.532 -1.215 0.00 0.00 +0.156 C BRANCH 4 5 ATOM 5 N LIG 1 -3.004 -0.539 -0.682 0.00 0.00 -0.312 N ATOM 6 C LIG 1 -2.634 0.602 -0.032 0.00 0.00 +0.169 A ATOM 7 C LIG 1 -3.814 1.235 0.275 0.00 0.00 +0.172 A ATOM 8 C LIG 1 -3.736 2.493 0.985 0.00 0.00 +0.280 A ATOM 9 N LIG 1 -2.424 2.852 1.270 0.00 0.00 -0.293 N ATOM 10 H LIG 1 -2.310 3.741 1.725 0.00 0.00 +0.172 HD ATOM 11 C LIG 1 -1.311 2.122 0.899 0.00 0.00 +0.195 A ATOM 12 O LIG 1 -4.689 3.193 1.316 0.00 0.00 -0.265 OA ATOM 13 N LIG 1 -4.896 0.515 -0.168 0.00 0.00 -0.229 NA ATOM 14 N LIG 1 -1.368 0.991 0.248 0.00 0.00 -0.196 NA ATOM 15 C LIG 1 -4.371 -0.547 -0.748 0.00 0.00 +0.201 A BRANCH 11 16 ATOM 16 N LIG 1 -0.110 2.646 1.256 0.00 0.00 -0.329 N ATOM 17 H LIG 1 -0.067 3.085 2.166 0.00 0.00 +0.145 HD ATOM 18 H LIG 1 0.645 1.954 1.157 0.00 0.00 +0.145 HD ENDBRANCH 11 16 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 19 ATOM 19 C LIG 1 0.925 -2.278 0.482 0.00 0.00 +0.287 C BRANCH 19 20 ATOM 20 P LIG 1 2.514 -2.122 -0.358 0.00 0.00 +0.364 P ATOM 21 O LIG 1 3.725 -2.146 0.520 0.00 0.00 -0.256 OA BRANCH 20 22 ATOM 22 O LIG 1 2.465 -3.326 -1.432 0.00 0.00 -0.322 OA ATOM 23 H LIG 1 1.543 -3.574 -1.651 0.00 0.00 +0.220 HD ENDBRANCH 20 22 BRANCH 20 24 ATOM 24 O LIG 1 2.369 -0.840 -1.298 0.00 0.00 -0.206 OA BRANCH 24 25 ATOM 25 P LIG 1 2.551 0.636 -0.728 0.00 0.00 +0.490 P ATOM 26 O LIG 1 1.941 0.874 0.617 0.00 0.00 -0.227 OA BRANCH 25 27 ATOM 27 O LIG 1 1.893 1.532 -1.881 0.00 0.00 -0.302 OA ATOM 28 H LIG 1 1.834 2.470 -1.609 0.00 0.00 +0.222 HD ENDBRANCH 25 27 BRANCH 25 29 ATOM 29 O LIG 1 4.100 0.927 -0.879 0.00 0.00 -0.186 OA BRANCH 29 30 ATOM 30 P LIG 1 4.814 2.257 -0.420 0.00 0.00 +0.481 P ATOM 31 O LIG 1 6.190 2.505 -0.930 0.00 0.00 -0.227 OA BRANCH 30 32 ATOM 32 O LIG 1 4.732 2.266 1.170 0.00 0.00 -0.302 OA ATOM 33 H LIG 1 5.446 1.731 1.570 0.00 0.00 +0.222 HD ENDBRANCH 30 32 BRANCH 30 34 ATOM 34 O LIG 1 3.798 3.428 -0.813 0.00 0.00 -0.302 OA ATOM 35 H LIG 1 4.277 4.280 -0.827 0.00 0.00 +0.222 HD ENDBRANCH 30 34 ENDBRANCH 29 30 ENDBRANCH 25 29 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 14