REMARK Name = BDB043687 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.572 -0.821 1.379 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.662 -0.898 0.322 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.981 -1.152 1.248 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.329 -0.567 0.157 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.103 -0.069 -0.884 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.671 -0.558 -0.696 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -3.809 -1.598 -0.718 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.370 -2.136 0.620 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -4.875 -1.076 1.601 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -5.323 -1.686 2.935 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -5.755 -3.148 2.835 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -6.423 -3.437 1.501 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -5.489 -3.160 0.320 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.087 0.953 -0.595 0.00 0.00 +0.147 C BRANCH 14 20 ATOM 15 C LIG 1 -6.190 1.491 -2.724 0.00 0.00 +0.099 C ATOM 16 N LIG 1 -5.191 0.902 -3.585 0.00 0.00 -0.298 N ATOM 17 C LIG 1 -5.488 0.457 -4.928 0.00 0.00 +0.132 C ATOM 18 C LIG 1 -3.920 0.924 -3.036 0.00 0.00 +0.221 C ATOM 19 O LIG 1 -2.891 0.551 -3.573 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 -4.020 1.547 -1.659 0.00 0.00 +0.107 C ATOM 21 C LIG 1 -5.521 1.450 -1.350 0.00 0.00 +0.042 C BRANCH 15 23 ATOM 22 C LIG 1 -7.701 3.311 -3.569 0.00 0.00 +0.006 C ATOM 23 C LIG 1 -6.487 2.889 -3.191 0.00 0.00 -0.012 C ENDBRANCH 15 23 ENDBRANCH 14 20 BRANCH 14 24 ATOM 24 O LIG 1 -1.889 1.768 -0.597 0.00 0.00 -0.389 OA ATOM 25 H LIG 1 -1.306 1.397 -1.300 0.00 0.00 +0.210 HD ENDBRANCH 14 24 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 26 ATOM 26 N LIG 1 1.960 -0.683 0.957 0.00 0.00 -0.302 N ATOM 27 H LIG 1 2.140 -0.220 0.067 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 3.019 -1.181 1.676 0.00 0.00 +0.234 C ATOM 29 O LIG 1 2.858 -1.800 2.724 0.00 0.00 -0.274 OA BRANCH 28 30 ATOM 30 C LIG 1 4.379 -1.053 0.959 0.00 0.00 +0.166 C BRANCH 30 31 ATOM 31 N LIG 1 4.404 0.108 0.066 0.00 0.00 -0.269 N ATOM 32 H LIG 1 4.105 1.000 0.447 0.00 0.00 +0.153 HD ATOM 33 C LIG 1 5.247 0.256 -0.995 0.00 0.00 +0.401 C ATOM 34 O LIG 1 5.389 1.336 -1.547 0.00 0.00 -0.226 OA BRANCH 33 35 ATOM 35 O LIG 1 5.872 -0.899 -1.327 0.00 0.00 -0.445 OA BRANCH 35 36 ATOM 36 C LIG 1 6.849 -0.926 -2.399 0.00 0.00 +0.107 C ATOM 37 C LIG 1 7.295 -2.394 -2.483 0.00 0.00 +0.055 C ATOM 38 C LIG 1 6.233 -0.526 -3.744 0.00 0.00 +0.055 C ATOM 39 C LIG 1 8.065 -0.063 -2.045 0.00 0.00 +0.055 C ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 30 31 BRANCH 30 40 ATOM 40 C LIG 1 5.573 -1.108 1.932 0.00 0.00 +0.067 C BRANCH 40 41 ATOM 41 C LIG 1 5.962 0.217 2.555 0.00 0.00 -0.045 A ATOM 42 C LIG 1 7.242 0.747 2.323 0.00 0.00 +0.004 A ATOM 43 C LIG 1 7.611 1.978 2.865 0.00 0.00 +0.000 A ATOM 44 C LIG 1 6.707 2.693 3.648 0.00 0.00 +0.000 A ATOM 45 C LIG 1 5.439 2.170 3.901 0.00 0.00 +0.000 A ATOM 46 C LIG 1 5.072 0.933 3.366 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 30 40 ENDBRANCH 28 30 ENDBRANCH 1 26 BRANCH 1 47 ATOM 47 C LIG 1 0.195 0.076 2.571 0.00 0.00 +0.086 C BRANCH 47 48 ATOM 48 C LIG 1 0.520 1.526 2.411 0.00 0.00 +0.038 A ATOM 49 N LIG 1 -0.029 2.349 1.456 0.00 0.00 -0.348 N ATOM 50 H LIG 1 -0.699 2.101 0.732 0.00 0.00 +0.166 HD ATOM 51 C LIG 1 0.499 3.599 1.633 0.00 0.00 +0.196 A ATOM 52 N LIG 1 1.329 3.632 2.649 0.00 0.00 -0.244 NA ATOM 53 C LIG 1 1.343 2.356 3.146 0.00 0.00 +0.133 A ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 17