REMARK Name = BDB044449 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.301 -0.139 1.285 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -1.571 0.068 2.240 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.204 0.486 0.734 0.00 0.00 +0.233 C ATOM 4 O LIG 1 0.067 0.422 -0.464 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.635 1.308 1.733 0.00 0.00 +0.156 C ATOM 6 C LIG 1 -0.133 2.567 2.126 0.00 0.00 +0.038 C BRANCH 5 7 ATOM 7 N LIG 1 1.918 1.627 1.117 0.00 0.00 -0.303 N ATOM 8 H LIG 1 2.149 1.077 0.283 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 2.973 2.129 1.842 0.00 0.00 +0.234 C ATOM 10 O LIG 1 2.884 2.405 3.038 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 4.313 2.243 1.088 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 4.988 0.950 1.097 0.00 0.00 -0.269 N ATOM 13 H LIG 1 5.849 0.846 1.616 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 4.582 -0.133 0.391 0.00 0.00 +0.401 C ATOM 15 O LIG 1 3.578 -0.172 -0.301 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 5.458 -1.140 0.595 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 5.250 -2.438 -0.020 0.00 0.00 +0.107 C ATOM 18 C LIG 1 5.296 -2.345 -1.549 0.00 0.00 +0.055 C ATOM 19 C LIG 1 6.438 -3.289 0.458 0.00 0.00 +0.055 C ATOM 20 C LIG 1 3.951 -3.084 0.477 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 4.162 2.899 -0.295 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 5.491 3.241 -0.932 0.00 0.00 -0.045 A ATOM 23 C LIG 1 6.071 2.373 -1.867 0.00 0.00 +0.004 A ATOM 24 C LIG 1 7.303 2.681 -2.450 0.00 0.00 +0.000 A ATOM 25 C LIG 1 7.965 3.860 -2.104 0.00 0.00 +0.000 A ATOM 26 C LIG 1 7.399 4.727 -1.172 0.00 0.00 +0.000 A ATOM 27 C LIG 1 6.167 4.420 -0.586 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 5 7 ENDBRANCH 3 5 BRANCH 1 28 ATOM 28 C LIG 1 -2.324 -0.816 0.474 0.00 0.00 +0.102 C BRANCH 28 29 ATOM 29 C LIG 1 -2.524 -2.229 1.070 0.00 0.00 +0.028 C BRANCH 29 30 ATOM 30 C LIG 1 -3.428 -3.238 0.326 0.00 0.00 -0.009 C ATOM 31 C LIG 1 -3.302 -3.174 -1.203 0.00 0.00 +0.003 C ATOM 32 C LIG 1 -4.150 -4.248 -1.883 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -5.609 -4.175 -1.442 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -5.740 -4.253 0.076 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -4.899 -3.183 0.773 0.00 0.00 +0.003 C ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 C LIG 1 -3.610 0.049 0.443 0.00 0.00 +0.138 C BRANCH 36 37 ATOM 37 O LIG 1 -4.069 0.243 1.789 0.00 0.00 -0.390 OA ATOM 38 H LIG 1 -5.037 0.393 1.727 0.00 0.00 +0.210 HD ENDBRANCH 36 37 BRANCH 36 39 ATOM 39 C LIG 1 -3.392 1.415 -0.233 0.00 0.00 +0.080 C BRANCH 39 40 ATOM 40 C LIG 1 -4.618 2.304 -0.179 0.00 0.00 +0.170 C ATOM 41 O LIG 1 -4.407 3.592 -0.805 0.00 0.00 -0.358 OA ATOM 42 C LIG 1 -4.537 3.594 0.622 0.00 0.00 +0.206 C BRANCH 40 46 ATOM 43 C LIG 1 -7.926 1.699 -1.882 0.00 0.00 +0.128 C ATOM 44 N LIG 1 -6.560 2.049 -1.593 0.00 0.00 -0.316 N ATOM 45 H LIG 1 -6.110 2.784 -2.131 0.00 0.00 +0.148 HD ATOM 46 C LIG 1 -5.976 1.725 -0.394 0.00 0.00 +0.247 C ATOM 47 O LIG 1 -6.478 1.021 0.473 0.00 0.00 -0.273 OA ENDBRANCH 40 46 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 28 36 ENDBRANCH 1 28 TORSDOF 16