REMARK Name = BDB043262 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.619 0.604 0.989 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.627 -0.116 0.434 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.821 0.523 0.673 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -1.852 1.280 1.350 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.550 -1.192 -0.159 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.124 -0.082 0.355 0.00 0.00 +0.113 C BRANCH 6 7 ATOM 7 C LIG 1 -3.530 -1.025 1.514 0.00 0.00 +0.029 C BRANCH 7 8 ATOM 8 C LIG 1 -4.315 -2.276 1.067 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -4.416 -3.292 2.215 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -5.033 -4.616 1.756 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -6.001 -4.466 0.582 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -6.705 -3.118 0.604 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -5.720 -1.945 0.533 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.148 1.051 0.124 0.00 0.00 +0.243 C BRANCH 14 15 ATOM 15 C LIG 1 -3.965 1.625 -1.288 0.00 0.00 +0.338 C ATOM 16 O LIG 1 -3.985 0.964 -2.317 0.00 0.00 -0.248 OA BRANCH 15 17 ATOM 17 O LIG 1 -3.830 2.984 -1.230 0.00 0.00 -0.460 OA BRANCH 17 18 ATOM 18 C LIG 1 -3.640 3.651 -2.494 0.00 0.00 +0.170 C ATOM 19 C LIG 1 -2.869 4.935 -2.213 0.00 0.00 +0.052 C ATOM 20 C LIG 1 -4.998 3.958 -3.113 0.00 0.00 +0.052 C ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 14 15 BRANCH 14 21 ATOM 21 O LIG 1 -4.016 2.017 1.180 0.00 0.00 -0.379 OA ATOM 22 H LIG 1 -4.434 2.835 0.845 0.00 0.00 +0.211 HD ENDBRANCH 14 21 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 23 ATOM 23 N LIG 1 1.792 -0.226 0.747 0.00 0.00 -0.302 N ATOM 24 H LIG 1 1.657 -1.033 0.141 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 2.862 -0.257 1.618 0.00 0.00 +0.234 C ATOM 26 O LIG 1 2.937 0.510 2.576 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C LIG 1 3.821 -1.448 1.391 0.00 0.00 +0.166 C BRANCH 27 28 ATOM 28 N LIG 1 4.061 -1.782 -0.024 0.00 0.00 -0.290 N ATOM 29 C LIG 1 4.440 -3.062 -0.410 0.00 0.00 +0.216 C ATOM 30 O LIG 1 4.435 -4.061 0.291 0.00 0.00 -0.276 OA ATOM 31 C LIG 1 4.931 -2.998 -1.836 0.00 0.00 +0.097 C ATOM 32 C LIG 1 4.465 -1.626 -2.300 0.00 0.00 +0.028 C ATOM 33 C LIG 1 4.445 -0.810 -1.023 0.00 0.00 +0.109 C ENDBRANCH 27 28 BRANCH 27 34 ATOM 34 C LIG 1 5.085 -1.409 2.280 0.00 0.00 +0.067 C BRANCH 34 35 ATOM 35 C LIG 1 6.219 -0.523 1.819 0.00 0.00 -0.045 A ATOM 36 C LIG 1 7.346 -1.088 1.203 0.00 0.00 +0.004 A ATOM 37 C LIG 1 8.399 -0.281 0.769 0.00 0.00 +0.000 A ATOM 38 C LIG 1 8.340 1.099 0.952 0.00 0.00 +0.000 A ATOM 39 C LIG 1 7.230 1.670 1.571 0.00 0.00 +0.000 A ATOM 40 C LIG 1 6.176 0.864 2.005 0.00 0.00 +0.004 A ENDBRANCH 34 35 ENDBRANCH 27 34 ENDBRANCH 25 27 ENDBRANCH 1 23 BRANCH 1 41 ATOM 41 C LIG 1 0.798 2.050 0.496 0.00 0.00 +0.034 C BRANCH 41 43 ATOM 42 C LIG 1 0.283 1.718 -2.000 0.00 0.00 +0.007 C ATOM 43 C LIG 1 1.271 2.247 -0.961 0.00 0.00 -0.015 C ATOM 44 C LIG 1 1.522 3.740 -1.214 0.00 0.00 +0.007 C ENDBRANCH 41 43 ENDBRANCH 1 41 TORSDOF 16