REMARK Name = BDB055975 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.396 -1.889 0.976 0.00 0.00 +0.133 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 1.308 -1.029 1.652 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 2.040 -0.862 1.021 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 1.190 -3.075 0.332 0.00 0.00 +0.094 C BRANCH 4 5 ATOM 5 N LIG 1 0.310 -4.155 -0.153 0.00 0.00 -0.324 NA ATOM 6 H LIG 1 -0.273 -3.819 -0.920 0.00 0.00 +0.119 HD ATOM 7 H LIG 1 -0.331 -4.432 0.590 0.00 0.00 +0.119 HD ENDBRANCH 4 5 BRANCH 4 8 ATOM 8 C LIG 1 2.160 -2.639 -0.815 0.00 0.00 +0.106 C BRANCH 8 13 ATOM 9 N LIG 1 5.196 0.426 -0.482 0.00 0.00 -0.268 N ATOM 10 C LIG 1 4.096 0.631 -1.323 0.00 0.00 +0.234 C ATOM 11 O LIG 1 3.902 1.673 -1.958 0.00 0.00 -0.274 OA ATOM 12 C LIG 1 3.175 -0.570 -1.577 0.00 0.00 +0.181 C ATOM 13 N LIG 1 3.088 -1.539 -0.454 0.00 0.00 -0.286 NA ATOM 14 C LIG 1 4.449 -1.954 -0.010 0.00 0.00 +0.033 C ATOM 15 C LIG 1 5.319 -2.607 -1.110 0.00 0.00 +0.029 C ATOM 16 C LIG 1 4.397 -2.930 1.184 0.00 0.00 +0.029 C ATOM 17 C LIG 1 5.144 -0.662 0.502 0.00 0.00 +0.135 C BRANCH 9 20 ATOM 18 C LIG 1 8.158 0.119 -0.544 0.00 0.00 +0.045 C ATOM 19 C LIG 1 7.454 1.375 -0.104 0.00 0.00 -0.029 A ATOM 20 C LIG 1 6.048 1.523 -0.133 0.00 0.00 +0.042 A ATOM 21 C LIG 1 5.483 2.759 0.214 0.00 0.00 +0.062 A ATOM 22 C LIG 1 6.295 3.812 0.618 0.00 0.00 +0.125 A ATOM 23 F LIG 1 5.738 4.981 0.966 0.00 0.00 -0.205 F ATOM 24 C LIG 1 7.672 3.669 0.686 0.00 0.00 +0.039 A ATOM 25 C LIG 1 8.251 2.454 0.326 0.00 0.00 +0.008 A ENDBRANCH 9 20 ENDBRANCH 8 13 ENDBRANCH 4 8 ENDBRANCH 1 4 BRANCH 1 26 ATOM 26 C LIG 1 -0.457 -1.086 -0.018 0.00 0.00 +0.046 C BRANCH 26 27 ATOM 27 C LIG 1 -1.470 -0.099 0.618 0.00 0.00 +0.080 C BRANCH 27 28 ATOM 28 C LIG 1 -2.593 0.157 -0.402 0.00 0.00 +0.217 C ATOM 29 N LIG 1 -3.746 0.673 0.156 0.00 0.00 -0.312 N ATOM 30 H LIG 1 -3.808 0.728 1.164 0.00 0.00 +0.149 HD ATOM 31 O LIG 1 -2.477 -0.069 -1.603 0.00 0.00 -0.275 OA BRANCH 29 32 ATOM 32 C LIG 1 -4.932 0.941 -0.644 0.00 0.00 +0.079 C ATOM 33 C LIG 1 -5.873 1.962 0.039 0.00 0.00 +0.012 C ATOM 34 C LIG 1 -7.003 2.311 -0.949 0.00 0.00 +0.040 C ATOM 35 C LIG 1 -7.798 1.043 -1.314 0.00 0.00 +0.067 C ATOM 36 C LIG 1 -6.853 0.009 -1.953 0.00 0.00 +0.040 C ATOM 37 C LIG 1 -8.411 0.446 -0.036 0.00 0.00 +0.038 C ATOM 38 C LIG 1 -7.297 0.088 0.960 0.00 0.00 -0.008 C ATOM 39 C LIG 1 -6.348 -0.935 0.312 0.00 0.00 +0.009 C ATOM 40 C LIG 1 -6.509 1.361 1.310 0.00 0.00 +0.009 C ATOM 41 C LIG 1 -5.723 -0.350 -0.970 0.00 0.00 +0.012 C BRANCH 35 42 ATOM 42 O LIG 1 -8.827 1.392 -2.228 0.00 0.00 -0.389 OA ATOM 43 H LIG 1 -9.302 0.579 -2.473 0.00 0.00 +0.210 HD ENDBRANCH 35 42 ENDBRANCH 29 32 ENDBRANCH 27 28 BRANCH 27 44 ATOM 44 C LIG 1 -0.943 1.280 1.123 0.00 0.00 -0.005 C ATOM 45 C LIG 1 0.245 1.840 0.338 0.00 0.00 +0.008 C ATOM 46 C LIG 1 -0.660 1.281 2.628 0.00 0.00 +0.008 C ENDBRANCH 27 44 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 12