REMARK Name = BDB044646 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.347 -0.804 -1.777 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.560 -0.332 -0.280 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.123 -0.388 -1.123 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.229 -0.698 -0.346 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.435 -0.919 0.665 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.265 -0.255 1.002 0.00 0.00 +0.111 C BRANCH 6 7 ATOM 7 C LIG 1 -3.359 0.827 0.912 0.00 0.00 +0.029 C BRANCH 7 8 ATOM 8 C LIG 1 -4.041 1.240 2.238 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -3.076 1.824 3.283 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -2.548 3.204 2.899 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -3.689 4.182 2.630 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -4.675 3.640 1.599 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -5.179 2.247 1.973 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -2.704 -1.655 1.480 0.00 0.00 +0.220 C BRANCH 14 15 ATOM 15 O LIG 1 -3.040 -1.640 2.875 0.00 0.00 -0.380 OA ATOM 16 H LIG 1 -2.196 -1.603 3.362 0.00 0.00 +0.211 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 P LIG 1 -4.026 -2.496 0.585 0.00 0.00 +0.233 P ATOM 18 O LIG 1 -3.906 -3.997 0.619 0.00 0.00 -0.288 OA BRANCH 17 19 ATOM 19 O LIG 1 -3.933 -1.913 -0.929 0.00 0.00 -0.329 OA ATOM 20 C LIG 1 -4.197 -2.817 -1.990 0.00 0.00 +0.202 C ENDBRANCH 17 19 BRANCH 17 22 ATOM 21 C LIG 1 -6.812 -2.594 0.543 0.00 0.00 +0.014 C ATOM 22 C LIG 1 -5.613 -1.918 1.181 0.00 0.00 +0.096 C ENDBRANCH 17 22 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 23 ATOM 23 N LIG 1 1.803 -0.809 -1.724 0.00 0.00 -0.302 N ATOM 24 H LIG 1 2.193 -0.383 -0.874 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 2.569 -0.592 -2.843 0.00 0.00 +0.234 C ATOM 26 O LIG 1 2.089 -0.500 -3.973 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C LIG 1 4.087 -0.428 -2.598 0.00 0.00 +0.163 C BRANCH 27 28 ATOM 28 N LIG 1 4.493 0.927 -2.221 0.00 0.00 -0.303 N ATOM 29 H LIG 1 5.356 1.268 -2.623 0.00 0.00 +0.149 HD ATOM 30 C LIG 1 4.006 1.584 -1.111 0.00 0.00 +0.217 C ATOM 31 O LIG 1 3.053 1.177 -0.457 0.00 0.00 -0.275 OA BRANCH 30 32 ATOM 32 C LIG 1 4.768 2.861 -0.781 0.00 0.00 +0.075 C ATOM 33 C LIG 1 4.672 3.911 -1.901 0.00 0.00 +0.013 C ATOM 34 C LIG 1 4.106 5.170 -1.252 0.00 0.00 +0.001 C ATOM 35 C LIG 1 4.485 5.039 0.211 0.00 0.00 +0.001 C ATOM 36 C LIG 1 4.259 3.562 0.484 0.00 0.00 +0.013 C ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 37 ATOM 37 C LIG 1 4.734 -1.591 -1.812 0.00 0.00 +0.067 C BRANCH 37 38 ATOM 38 C LIG 1 4.948 -1.420 -0.328 0.00 0.00 -0.045 A ATOM 39 C LIG 1 3.997 -1.876 0.592 0.00 0.00 +0.004 A ATOM 40 C LIG 1 4.194 -1.697 1.962 0.00 0.00 +0.000 A ATOM 41 C LIG 1 5.350 -1.074 2.429 0.00 0.00 +0.000 A ATOM 42 C LIG 1 6.312 -0.631 1.525 0.00 0.00 +0.000 A ATOM 43 C LIG 1 6.114 -0.804 0.154 0.00 0.00 +0.004 A ENDBRANCH 37 38 ENDBRANCH 27 37 ENDBRANCH 25 27 ENDBRANCH 1 23 BRANCH 1 44 ATOM 44 C LIG 1 -0.251 -1.982 -2.572 0.00 0.00 +0.034 C BRANCH 44 45 ATOM 45 C LIG 1 0.335 -3.385 -2.297 0.00 0.00 -0.015 C ATOM 46 C LIG 1 -0.232 -4.380 -3.316 0.00 0.00 +0.007 C ATOM 47 C LIG 1 0.050 -3.891 -0.885 0.00 0.00 +0.007 C ENDBRANCH 44 45 ENDBRANCH 1 44 TORSDOF 17