REMARK Name = BDB044352 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.973 1.473 -1.915 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.157 0.108 -0.268 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.313 0.303 0.267 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -2.220 0.635 -1.546 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -3.194 0.494 -2.281 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.215 -0.675 0.360 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -3.528 -1.998 -0.403 0.00 0.00 +0.143 C BRANCH 7 8 ATOM 8 O LIG 1 -4.493 -2.780 0.310 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 -4.219 -2.862 1.239 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -2.284 -2.870 -0.615 0.00 0.00 +0.128 C BRANCH 10 11 ATOM 11 C LIG 1 -1.638 -2.600 -1.954 0.00 0.00 +0.213 C ATOM 12 O LIG 1 -0.619 -1.929 -2.098 0.00 0.00 -0.276 OA ATOM 13 N LIG 1 -2.264 -3.154 -3.029 0.00 0.00 -0.329 N ATOM 14 H LIG 1 -1.911 -2.935 -3.958 0.00 0.00 +0.145 HD ATOM 15 H LIG 1 -3.157 -3.618 -2.953 0.00 0.00 +0.145 HD ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 16 ATOM 16 C LIG 1 -4.503 0.155 0.589 0.00 0.00 +0.028 C BRANCH 16 18 ATOM 17 C LIG 1 -3.797 1.254 2.783 0.00 0.00 +0.007 C ATOM 18 C LIG 1 -4.297 1.481 1.355 0.00 0.00 -0.015 C ATOM 19 C LIG 1 -5.615 2.266 1.391 0.00 0.00 +0.007 C ENDBRANCH 16 18 ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 20 ATOM 20 N LIG 1 0.205 0.647 -1.619 0.00 0.00 -0.302 N ATOM 21 H LIG 1 0.129 -0.352 -1.843 0.00 0.00 +0.150 HD ATOM 22 C LIG 1 1.335 1.173 -1.050 0.00 0.00 +0.234 C ATOM 23 O LIG 1 1.426 2.381 -0.806 0.00 0.00 -0.274 OA BRANCH 22 24 ATOM 24 C LIG 1 2.529 0.219 -0.789 0.00 0.00 +0.163 C BRANCH 24 25 ATOM 25 N LIG 1 3.227 0.729 0.399 0.00 0.00 -0.302 N ATOM 26 H LIG 1 3.816 1.540 0.245 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 2.733 0.564 1.680 0.00 0.00 +0.231 C ATOM 28 O LIG 1 1.694 -0.055 1.934 0.00 0.00 -0.274 OA BRANCH 27 29 ATOM 29 C LIG 1 3.578 1.260 2.777 0.00 0.00 +0.140 C ATOM 30 N LIG 1 3.156 0.804 4.122 0.00 0.00 -0.306 NA ATOM 31 H LIG 1 2.190 0.464 4.059 0.00 0.00 +0.123 HD ATOM 32 C LIG 1 4.058 -0.293 4.474 0.00 0.00 +0.081 C ATOM 33 C LIG 1 5.400 0.204 3.990 0.00 0.00 +0.017 C ATOM 34 C LIG 1 5.071 0.925 2.691 0.00 0.00 +0.029 C ENDBRANCH 27 29 ENDBRANCH 24 25 BRANCH 24 35 ATOM 35 C LIG 1 2.218 -1.286 -0.747 0.00 0.00 +0.067 C BRANCH 35 36 ATOM 36 C LIG 1 3.417 -2.151 -0.405 0.00 0.00 -0.045 A ATOM 37 C LIG 1 4.446 -2.356 -1.339 0.00 0.00 +0.004 A ATOM 38 C LIG 1 5.556 -3.144 -1.008 0.00 0.00 +0.000 A ATOM 39 C LIG 1 5.650 -3.727 0.254 0.00 0.00 +0.000 A ATOM 40 C LIG 1 4.631 -3.530 1.187 0.00 0.00 +0.000 A ATOM 41 C LIG 1 3.517 -2.750 0.859 0.00 0.00 +0.004 A ENDBRANCH 35 36 ENDBRANCH 24 35 ENDBRANCH 22 24 ENDBRANCH 1 20 BRANCH 1 42 ATOM 42 C LIG 1 -0.973 1.928 -3.381 0.00 0.00 +0.086 C BRANCH 42 43 ATOM 43 C LIG 1 -1.926 3.047 -3.641 0.00 0.00 +0.038 A ATOM 44 N LIG 1 -3.283 2.850 -3.767 0.00 0.00 -0.348 N ATOM 45 H LIG 1 -3.769 1.957 -3.672 0.00 0.00 +0.166 HD ATOM 46 C LIG 1 -3.854 4.066 -4.008 0.00 0.00 +0.196 A ATOM 47 N LIG 1 -2.954 5.029 -4.015 0.00 0.00 -0.244 NA ATOM 48 C LIG 1 -1.753 4.405 -3.789 0.00 0.00 +0.133 A ENDBRANCH 42 43 ENDBRANCH 1 42 TORSDOF 16