REMARK Name = BDB057302 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.172 -0.026 -1.349 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.307 -0.479 -1.212 0.00 0.00 +0.237 C ATOM 3 N LIG 1 0.759 -1.073 -0.045 0.00 0.00 -0.291 N ATOM 4 C LIG 1 2.187 -1.399 0.110 0.00 0.00 +0.126 C ATOM 5 C LIG 1 2.259 -2.167 1.439 0.00 0.00 +0.030 C ATOM 6 C LIG 1 0.891 -2.815 1.541 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.035 -1.753 0.967 0.00 0.00 +0.108 C ATOM 8 O LIG 1 1.117 -0.109 -2.070 0.00 0.00 -0.274 OA BRANCH 4 9 ATOM 9 C LIG 1 3.160 -0.238 0.151 0.00 0.00 +0.080 A ATOM 10 N LIG 1 4.459 -0.507 -0.157 0.00 0.00 -0.251 NA ATOM 11 C LIG 1 5.335 0.529 -0.076 0.00 0.00 +0.064 A ATOM 12 C LIG 1 4.921 1.791 0.340 0.00 0.00 +0.134 A ATOM 13 N LIG 1 3.643 2.071 0.678 0.00 0.00 -0.260 NA ATOM 14 C LIG 1 2.779 1.034 0.568 0.00 0.00 +0.136 A BRANCH 11 15 ATOM 15 C LIG 1 6.771 0.270 -0.455 0.00 0.00 +0.092 C BRANCH 15 16 ATOM 16 C LIG 1 7.739 0.371 0.702 0.00 0.00 -0.042 A ATOM 17 C LIG 1 8.693 1.398 0.750 0.00 0.00 +0.004 A ATOM 18 C LIG 1 9.582 1.487 1.823 0.00 0.00 +0.000 A ATOM 19 C LIG 1 9.527 0.553 2.856 0.00 0.00 +0.000 A ATOM 20 C LIG 1 8.585 -0.473 2.817 0.00 0.00 +0.000 A ATOM 21 C LIG 1 7.696 -0.565 1.746 0.00 0.00 +0.004 A ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 4 9 ENDBRANCH 1 2 BRANCH 1 23 ATOM 22 C LIG 1 -2.379 -2.128 -1.740 0.00 0.00 +0.230 C ATOM 23 N LIG 1 -2.212 -0.988 -0.973 0.00 0.00 -0.302 N ATOM 24 H LIG 1 -3.082 -0.576 -0.655 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 -1.554 -2.476 -2.583 0.00 0.00 -0.274 OA BRANCH 22 26 ATOM 26 C LIG 1 -3.704 -2.897 -1.485 0.00 0.00 +0.137 C ATOM 27 C LIG 1 -3.997 -3.107 0.000 0.00 0.00 +0.034 C BRANCH 26 29 ATOM 28 C LIG 1 -2.905 -5.222 -1.720 0.00 0.00 +0.101 C ATOM 29 N LIG 1 -3.737 -4.156 -2.269 0.00 0.00 -0.309 NA ATOM 30 H LIG 1 -3.369 -3.932 -3.199 0.00 0.00 +0.122 HD ENDBRANCH 26 29 ENDBRANCH 22 26 ENDBRANCH 1 23 BRANCH 1 31 ATOM 31 C LIG 1 -1.306 1.286 -0.543 0.00 0.00 +0.067 C BRANCH 31 32 ATOM 32 C LIG 1 -2.650 1.960 -0.708 0.00 0.00 -0.045 A ATOM 33 C LIG 1 -3.035 2.490 -1.942 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -4.290 3.083 -2.096 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -5.188 3.165 -1.020 0.00 0.00 -0.036 A ATOM 36 C LIG 1 -4.793 2.644 0.215 0.00 0.00 +0.004 A ATOM 37 C LIG 1 -3.537 2.050 0.371 0.00 0.00 +0.004 A BRANCH 35 38 ATOM 38 C LIG 1 -6.532 3.817 -1.251 0.00 0.00 +0.162 C BRANCH 38 39 ATOM 39 P LIG 1 -7.757 4.008 0.032 0.00 0.00 +0.332 P ATOM 40 O LIG 1 -9.044 4.669 -0.337 0.00 0.00 -0.258 OA BRANCH 39 41 ATOM 41 O LIG 1 -7.056 4.760 1.261 0.00 0.00 -0.324 OA ATOM 42 H LIG 1 -7.697 5.114 1.905 0.00 0.00 +0.220 HD ENDBRANCH 39 41 BRANCH 39 43 ATOM 43 O LIG 1 -8.019 2.560 0.670 0.00 0.00 -0.324 OA ATOM 44 H LIG 1 -8.826 2.534 1.216 0.00 0.00 +0.220 HD ENDBRANCH 39 43 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 13