REMARK Name = BDB055274 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.824 -1.842 0.135 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.493 -1.031 0.176 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.490 -1.581 0.951 0.00 0.00 -0.308 N ATOM 4 H LIG 1 1.413 -2.562 1.187 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.633 0.020 -0.452 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 2.827 -1.000 1.053 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 3.360 -1.071 2.504 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 3.918 -2.402 3.052 0.00 0.00 -0.015 C ATOM 9 C LIG 1 4.599 -2.134 4.402 0.00 0.00 +0.007 C ATOM 10 C LIG 1 2.856 -3.482 3.239 0.00 0.00 +0.007 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 11 ATOM 11 C LIG 1 3.803 -1.585 -0.001 0.00 0.00 +0.143 C BRANCH 11 12 ATOM 12 O LIG 1 3.721 -3.018 0.011 0.00 0.00 -0.389 OA ATOM 13 H LIG 1 4.391 -3.328 -0.637 0.00 0.00 +0.210 HD ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C LIG 1 3.497 -1.065 -1.409 0.00 0.00 +0.129 C BRANCH 14 15 ATOM 15 C LIG 1 4.620 -1.403 -2.365 0.00 0.00 +0.216 C ATOM 16 N LIG 1 4.659 -0.591 -3.475 0.00 0.00 -0.315 N ATOM 17 H LIG 1 4.125 0.271 -3.474 0.00 0.00 +0.149 HD ATOM 18 O LIG 1 5.390 -2.342 -2.181 0.00 0.00 -0.276 OA BRANCH 16 19 ATOM 19 C LIG 1 5.697 -0.704 -4.485 0.00 0.00 +0.110 C BRANCH 19 20 ATOM 20 C LIG 1 7.077 -0.248 -4.007 0.00 0.00 +0.074 C BRANCH 20 21 ATOM 21 C LIG 1 7.082 1.177 -3.511 0.00 0.00 +0.043 A ATOM 22 N LIG 1 6.598 2.127 -4.350 0.00 0.00 -0.260 NA ATOM 23 C LIG 1 6.620 3.407 -3.918 0.00 0.00 +0.111 A ATOM 24 C LIG 1 7.105 3.793 -2.681 0.00 0.00 +0.020 A ATOM 25 C LIG 1 7.603 2.810 -1.835 0.00 0.00 +0.003 A ATOM 26 C LIG 1 7.592 1.483 -2.251 0.00 0.00 +0.023 A ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 6 11 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 27 ATOM 27 N LIG 1 -1.906 -0.871 -0.052 0.00 0.00 -0.302 N ATOM 28 H LIG 1 -1.815 -0.288 -0.877 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 -2.518 -0.279 1.036 0.00 0.00 +0.234 C ATOM 30 O LIG 1 -2.330 -0.645 2.195 0.00 0.00 -0.274 OA BRANCH 29 31 ATOM 31 C LIG 1 -3.426 0.917 0.671 0.00 0.00 +0.162 C BRANCH 31 32 ATOM 32 N LIG 1 -4.348 1.141 1.772 0.00 0.00 -0.270 N ATOM 33 H LIG 1 -3.942 1.300 2.686 0.00 0.00 +0.153 HD ATOM 34 C LIG 1 -5.535 0.475 1.841 0.00 0.00 +0.401 C ATOM 35 O LIG 1 -6.063 -0.112 0.912 0.00 0.00 -0.226 OA BRANCH 34 36 ATOM 36 O LIG 1 -6.000 0.562 3.107 0.00 0.00 -0.445 OA BRANCH 36 37 ATOM 37 C LIG 1 -7.227 -0.104 3.494 0.00 0.00 +0.107 C ATOM 38 C LIG 1 -7.110 -1.624 3.334 0.00 0.00 +0.055 C ATOM 39 C LIG 1 -8.433 0.459 2.734 0.00 0.00 +0.055 C ATOM 40 C LIG 1 -7.389 0.222 4.987 0.00 0.00 +0.055 C ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 31 32 BRANCH 31 41 ATOM 41 C LIG 1 -2.558 2.161 0.425 0.00 0.00 +0.035 C BRANCH 41 42 ATOM 42 C LIG 1 -3.328 3.360 -0.170 0.00 0.00 -0.009 C ATOM 43 C LIG 1 -3.789 3.084 -1.612 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -4.461 4.299 -2.248 0.00 0.00 +0.000 C ATOM 45 C LIG 1 -3.573 5.535 -2.184 0.00 0.00 +0.000 C ATOM 46 C LIG 1 -3.132 5.826 -0.754 0.00 0.00 +0.000 C ATOM 47 C LIG 1 -2.443 4.619 -0.122 0.00 0.00 +0.003 C ENDBRANCH 41 42 ENDBRANCH 31 41 ENDBRANCH 29 31 ENDBRANCH 1 27 BRANCH 1 48 ATOM 48 C LIG 1 -0.866 -2.924 -0.975 0.00 0.00 +0.015 C ATOM 49 C LIG 1 -0.604 -2.358 -2.377 0.00 0.00 +0.010 C BRANCH 48 51 ATOM 50 C LIG 1 -0.131 -5.312 -1.555 0.00 0.00 +0.004 C ATOM 51 C LIG 1 0.078 -4.101 -0.654 0.00 0.00 +0.002 C ENDBRANCH 48 51 ENDBRANCH 1 48 TORSDOF 20