REMARK Name = BDB055269 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.413 -0.578 -1.615 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.179 0.307 -0.604 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.291 -0.272 0.646 0.00 0.00 -0.308 N ATOM 4 H LIG 1 0.657 -1.055 0.816 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 1.599 1.428 -0.864 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 1.770 0.448 1.827 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 1.626 -0.425 3.098 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 2.616 -1.587 3.314 0.00 0.00 -0.015 C ATOM 9 C LIG 1 2.570 -2.643 2.210 0.00 0.00 +0.007 C ATOM 10 C LIG 1 2.321 -2.258 4.661 0.00 0.00 +0.007 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 11 ATOM 11 C LIG 1 3.139 1.176 1.658 0.00 0.00 +0.143 C BRANCH 11 12 ATOM 12 O LIG 1 3.614 1.612 2.941 0.00 0.00 -0.389 OA ATOM 13 H LIG 1 4.365 2.217 2.750 0.00 0.00 +0.210 HD ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C LIG 1 4.234 0.359 0.961 0.00 0.00 +0.129 C BRANCH 14 15 ATOM 15 C LIG 1 5.360 1.268 0.508 0.00 0.00 +0.216 C ATOM 16 N LIG 1 6.139 0.724 -0.490 0.00 0.00 -0.315 N ATOM 17 H LIG 1 5.833 -0.127 -0.942 0.00 0.00 +0.149 HD ATOM 18 O LIG 1 5.583 2.362 1.023 0.00 0.00 -0.276 OA BRANCH 16 19 ATOM 19 C LIG 1 7.228 1.465 -1.097 0.00 0.00 +0.107 C BRANCH 19 20 ATOM 20 C LIG 1 6.747 2.393 -2.224 0.00 0.00 -0.000 C ATOM 21 C LIG 1 6.223 1.591 -3.419 0.00 0.00 +0.009 C ATOM 22 C LIG 1 7.886 3.310 -2.667 0.00 0.00 +0.009 C ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 6 11 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 23 ATOM 23 N LIG 1 -1.015 -0.399 -1.341 0.00 0.00 -0.302 N ATOM 24 H LIG 1 -1.422 0.485 -1.621 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 -1.646 -1.100 -0.337 0.00 0.00 +0.234 C ATOM 26 O LIG 1 -1.073 -1.977 0.312 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C LIG 1 -3.097 -0.677 -0.054 0.00 0.00 +0.162 C BRANCH 27 28 ATOM 28 N LIG 1 -3.856 -1.903 0.122 0.00 0.00 -0.270 N ATOM 29 H LIG 1 -3.417 -2.704 0.560 0.00 0.00 +0.153 HD ATOM 30 C LIG 1 -5.147 -2.037 -0.278 0.00 0.00 +0.401 C ATOM 31 O LIG 1 -5.798 -1.158 -0.820 0.00 0.00 -0.226 OA BRANCH 30 32 ATOM 32 O LIG 1 -5.567 -3.286 0.013 0.00 0.00 -0.445 OA BRANCH 32 33 ATOM 33 C LIG 1 -6.904 -3.719 -0.349 0.00 0.00 +0.107 C ATOM 34 C LIG 1 -7.097 -3.703 -1.870 0.00 0.00 +0.055 C ATOM 35 C LIG 1 -6.989 -5.173 0.140 0.00 0.00 +0.055 C ATOM 36 C LIG 1 -7.975 -2.896 0.375 0.00 0.00 +0.055 C ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 37 ATOM 37 C LIG 1 -3.156 0.193 1.215 0.00 0.00 +0.035 C BRANCH 37 38 ATOM 38 C LIG 1 -3.681 1.625 0.979 0.00 0.00 -0.009 C ATOM 39 C LIG 1 -2.728 2.459 0.108 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -3.190 3.908 -0.032 0.00 0.00 +0.000 C ATOM 41 C LIG 1 -3.412 4.568 1.323 0.00 0.00 +0.000 C ATOM 42 C LIG 1 -4.377 3.759 2.181 0.00 0.00 +0.000 C ATOM 43 C LIG 1 -3.908 2.315 2.338 0.00 0.00 +0.003 C ENDBRANCH 37 38 ENDBRANCH 27 37 ENDBRANCH 25 27 ENDBRANCH 1 23 BRANCH 1 44 ATOM 44 C LIG 1 0.762 -0.321 -3.102 0.00 0.00 +0.015 C ATOM 45 C LIG 1 0.266 1.027 -3.647 0.00 0.00 +0.010 C BRANCH 44 47 ATOM 46 C LIG 1 2.856 -1.818 -3.011 0.00 0.00 +0.004 C ATOM 47 C LIG 1 2.269 -0.471 -3.411 0.00 0.00 +0.002 C ENDBRANCH 44 47 ENDBRANCH 1 44 TORSDOF 19