REMARK Name = BDB056798 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 -1.487 1.057 -1.171 0.00 0.00 +0.096 C ENDROOT BRANCH 1 2 ATOM 2 C UNK 1 0.070 1.189 -1.331 0.00 0.00 +0.043 C ATOM 3 C UNK 1 0.859 0.012 -0.734 0.00 0.00 +0.114 C ATOM 4 N UNK 1 2.305 0.290 -0.691 0.00 0.00 -0.301 N ATOM 5 C UNK 1 3.182 -0.255 0.243 0.00 0.00 +0.216 C ATOM 6 O UNK 1 4.364 0.087 0.303 0.00 0.00 -0.276 OA ATOM 7 C UNK 1 2.842 1.233 -1.669 0.00 0.00 +0.108 C ATOM 8 C UNK 1 2.051 1.200 -2.967 0.00 0.00 +0.019 C ATOM 9 C UNK 1 0.567 1.509 -2.756 0.00 0.00 +0.010 C BRANCH 5 10 ATOM 10 C UNK 1 2.606 -1.293 1.192 0.00 0.00 +0.097 C BRANCH 10 11 ATOM 11 C UNK 1 3.668 -2.006 2.034 0.00 0.00 +0.030 C BRANCH 11 12 ATOM 12 C UNK 1 4.626 -2.909 1.235 0.00 0.00 +0.077 C BRANCH 12 13 ATOM 13 N UNK 1 3.872 -3.977 0.555 0.00 0.00 -0.325 NA ATOM 14 H UNK 1 3.468 -3.615 -0.306 0.00 0.00 +0.119 HD ATOM 15 H UNK 1 4.506 -4.727 0.286 0.00 0.00 +0.119 HD ENDBRANCH 12 13 BRANCH 12 16 ATOM 16 C UNK 1 5.725 -3.490 2.158 0.00 0.00 +0.174 C BRANCH 16 17 ATOM 17 O UNK 1 5.177 -4.259 3.224 0.00 0.00 -0.393 OA ATOM 18 H UNK 1 5.924 -4.612 3.734 0.00 0.00 +0.209 HD ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 5 10 ENDBRANCH 1 2 BRANCH 1 20 ATOM 19 C UNK 1 -2.317 -1.470 -1.201 0.00 0.00 +0.023 A ATOM 20 C UNK 1 -2.070 -0.220 -1.850 0.00 0.00 -0.005 A ATOM 21 C UNK 1 -2.373 -0.151 -3.239 0.00 0.00 +0.007 A ATOM 22 C UNK 1 -2.884 -1.229 -3.966 0.00 0.00 +0.003 A ATOM 23 C UNK 1 -3.115 -2.431 -3.329 0.00 0.00 +0.039 A ATOM 24 C UNK 1 -2.836 -2.541 -1.973 0.00 0.00 +0.131 A ATOM 25 F UNK 1 -3.082 -3.729 -1.394 0.00 0.00 -0.205 F BRANCH 19 28 ATOM 26 C UNK 1 -0.886 -2.998 1.977 0.00 0.00 -0.047 A ATOM 27 C UNK 1 -1.059 -2.634 0.631 0.00 0.00 +0.012 A ATOM 28 C UNK 1 -2.096 -1.771 0.229 0.00 0.00 -0.015 A ATOM 29 C UNK 1 -2.987 -1.313 1.212 0.00 0.00 +0.008 A ATOM 30 C UNK 1 -2.817 -1.655 2.555 0.00 0.00 +0.001 A ATOM 31 C UNK 1 -1.770 -2.491 2.935 0.00 0.00 +0.003 A BRANCH 26 33 ATOM 32 C UNK 1 -0.322 -5.369 2.584 0.00 0.00 +0.009 C ATOM 33 C UNK 1 0.207 -3.957 2.378 0.00 0.00 +0.032 C ENDBRANCH 26 33 ENDBRANCH 19 28 ENDBRANCH 1 20 BRANCH 1 34 ATOM 34 O UNK 1 -1.780 1.015 0.227 0.00 0.00 -0.384 OA ATOM 35 H UNK 1 -1.221 1.647 0.707 0.00 0.00 +0.211 HD ENDBRANCH 1 34 BRANCH 1 36 ATOM 36 C UNK 1 -2.232 2.342 -1.673 0.00 0.00 +0.041 C BRANCH 36 37 ATOM 37 C UNK 1 -1.903 3.645 -0.924 0.00 0.00 +0.022 C BRANCH 37 38 ATOM 38 C UNK 1 -2.722 4.814 -1.473 0.00 0.00 +0.107 C BRANCH 38 39 ATOM 39 N UNK 1 -2.363 6.059 -0.835 0.00 0.00 -0.281 N ATOM 40 H UNK 1 -1.661 6.664 -1.236 0.00 0.00 +0.152 HD ATOM 41 C UNK 1 -2.855 6.439 0.376 0.00 0.00 +0.400 C ATOM 42 O UNK 1 -3.665 5.812 1.040 0.00 0.00 -0.226 OA BRANCH 41 43 ATOM 43 O UNK 1 -2.292 7.620 0.728 0.00 0.00 -0.454 OA ATOM 44 C UNK 1 -2.737 8.117 1.990 0.00 0.00 +0.282 C ENDBRANCH 41 43 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 1 36 TORSDOF 16