REMARK Name = BDB060894 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.255 -0.400 0.249 0.00 0.00 +0.058 C ATOM 2 C LIG 1 -1.927 -0.308 1.745 0.00 0.00 +0.030 C ATOM 3 C LIG 1 -0.422 -0.445 1.971 0.00 0.00 +0.109 C ATOM 4 N LIG 1 0.182 -1.480 1.131 0.00 0.00 -0.297 N ATOM 5 C LIG 1 1.548 -1.605 0.897 0.00 0.00 +0.249 C ATOM 6 O LIG 1 2.042 -2.404 0.106 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 -0.733 -2.436 0.522 0.00 0.00 +0.109 C ATOM 8 C LIG 1 -1.751 -1.722 -0.364 0.00 0.00 +0.030 C ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 -6.552 0.880 -1.907 0.00 0.00 +0.241 A ATOM 10 C LIG 1 -5.577 0.382 -1.058 0.00 0.00 +0.129 A ATOM 11 C LIG 1 -5.877 -0.292 0.121 0.00 0.00 +0.108 A ATOM 12 N LIG 1 -4.709 -0.642 0.767 0.00 0.00 -0.231 NA ATOM 13 C LIG 1 -3.722 -0.226 0.000 0.00 0.00 +0.112 A ATOM 14 C LIG 1 -7.220 -0.474 0.463 0.00 0.00 +0.082 A ATOM 15 C LIG 1 -8.153 0.041 -0.430 0.00 0.00 +0.130 A ATOM 16 N LIG 1 -4.209 0.400 -1.119 0.00 0.00 -0.337 N ATOM 17 H LIG 1 -3.662 0.804 -1.868 0.00 0.00 +0.167 HD ATOM 18 N LIG 1 -7.853 0.708 -1.574 0.00 0.00 -0.219 NA BRANCH 14 19 ATOM 19 C LIG 1 -7.635 -1.190 1.673 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -7.116 -2.235 2.035 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -8.662 -0.630 2.389 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -8.911 0.344 2.290 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -8.842 -1.062 3.288 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 9 25 ATOM 24 C LIG 1 -7.312 1.944 -3.838 0.00 0.00 +0.279 C ATOM 25 O LIG 1 -6.189 1.544 -3.058 0.00 0.00 -0.478 OA ENDBRANCH 9 25 ENDBRANCH 1 13 BRANCH 5 26 ATOM 26 C LIG 1 2.473 -0.694 1.589 0.00 0.00 +0.072 A ATOM 27 C LIG 1 2.684 -0.802 2.958 0.00 0.00 +0.135 A ATOM 28 F LIG 1 2.030 -1.715 3.689 0.00 0.00 -0.205 F ATOM 29 C LIG 1 3.580 0.049 3.596 0.00 0.00 +0.039 A ATOM 30 C LIG 1 4.283 1.002 2.854 0.00 0.00 +0.007 A ATOM 31 C LIG 1 4.110 1.099 1.463 0.00 0.00 -0.041 A ATOM 32 C LIG 1 3.185 0.248 0.836 0.00 0.00 +0.020 A BRANCH 31 33 ATOM 33 C LIG 1 4.872 2.151 0.685 0.00 0.00 +0.093 C BRANCH 33 34 ATOM 34 C LIG 1 5.323 1.708 -0.700 0.00 0.00 +0.074 A ATOM 35 C LIG 1 6.467 0.773 -0.848 0.00 0.00 +0.011 A ATOM 36 C LIG 1 6.826 0.409 -2.145 0.00 0.00 +0.050 A ATOM 37 C LIG 1 7.893 -0.470 -2.370 0.00 0.00 +0.014 A ATOM 38 C LIG 1 8.603 -0.989 -1.289 0.00 0.00 +0.001 A ATOM 39 C LIG 1 8.249 -0.629 0.010 0.00 0.00 +0.001 A ATOM 40 C LIG 1 6.071 0.960 -3.281 0.00 0.00 +0.272 A ATOM 41 O LIG 1 6.358 0.679 -4.439 0.00 0.00 -0.266 OA ATOM 42 N LIG 1 5.037 1.806 -2.965 0.00 0.00 -0.242 N ATOM 43 H LIG 1 4.504 2.194 -3.738 0.00 0.00 +0.192 HD ATOM 44 C LIG 1 7.184 0.250 0.235 0.00 0.00 +0.010 A ATOM 45 N LIG 1 4.660 2.183 -1.715 0.00 0.00 -0.175 NA ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 5 26 TORSDOF 6