REMARK Name = BDB064875 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.111 -0.422 -0.454 0.00 0.00 +0.000 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.773 0.230 -2.031 0.00 0.00 +0.000 N ATOM 3 H LIG 1 -1.704 -0.732 -2.435 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -0.770 0.628 -1.086 0.00 0.00 +0.000 C ATOM 5 O LIG 1 -0.675 1.836 -0.733 0.00 0.00 +0.000 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.004 0.998 -2.252 0.00 0.00 +0.000 C BRANCH 6 7 ATOM 7 B LIG 1 -4.276 0.169 -1.722 0.00 0.00 +0.000 B ATOM 8 O LIG 1 -4.045 -0.950 -0.813 0.00 0.00 +0.000 OA ATOM 9 C LIG 1 -5.028 -0.790 0.180 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -5.872 0.496 -0.194 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -5.713 1.709 0.813 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -4.857 1.357 2.072 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -5.254 -0.010 2.670 0.00 0.00 +0.000 C ATOM 14 C LIG 1 -6.768 -0.333 2.753 0.00 0.00 +0.000 C ATOM 15 C LIG 1 -4.660 -0.227 4.090 0.00 0.00 +0.000 C ATOM 16 C LIG 1 -3.578 0.716 1.544 0.00 0.00 +0.000 C ATOM 17 C LIG 1 -5.876 -2.078 0.134 0.00 0.00 +0.000 C ATOM 18 C LIG 1 -4.332 -0.630 1.580 0.00 0.00 +0.000 C ATOM 19 O LIG 1 -5.523 0.884 -1.496 0.00 0.00 +0.000 OA ENDBRANCH 6 7 BRANCH 6 20 ATOM 20 C LIG 1 -3.146 1.433 -3.732 0.00 0.00 +0.000 C BRANCH 20 22 ATOM 21 C LIG 1 -3.796 -0.829 -4.777 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -2.827 0.362 -4.811 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -2.860 1.009 -6.203 0.00 0.00 +0.000 C ENDBRANCH 20 22 ENDBRANCH 6 20 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.266 0.205 0.200 0.00 0.00 +0.000 N ATOM 25 H LIG 1 1.088 0.775 1.058 0.00 0.00 +0.000 HD ATOM 26 C LIG 1 2.622 0.014 -0.239 0.00 0.00 +0.000 C ATOM 27 O LIG 1 2.882 -0.847 -1.122 0.00 0.00 +0.000 OA BRANCH 26 28 ATOM 28 C LIG 1 3.732 0.782 0.372 0.00 0.00 +0.000 A ATOM 29 C LIG 1 3.552 2.109 0.814 0.00 0.00 +0.000 A ATOM 30 F LIG 1 2.377 2.763 0.620 0.00 0.00 +0.000 F ATOM 31 C LIG 1 4.603 2.794 1.429 0.00 0.00 +0.000 A ATOM 32 C LIG 1 5.845 2.179 1.592 0.00 0.00 +0.000 A ATOM 33 C LIG 1 6.061 0.877 1.112 0.00 0.00 +0.000 A ATOM 34 C LIG 1 4.996 0.181 0.515 0.00 0.00 +0.000 A BRANCH 33 35 ATOM 35 C LIG 1 7.404 0.212 1.292 0.00 0.00 +0.000 C BRANCH 35 36 ATOM 36 C LIG 1 8.526 1.069 0.755 0.00 0.00 +0.000 A ATOM 37 C LIG 1 8.727 1.306 -0.626 0.00 0.00 +0.000 A ATOM 38 C LIG 1 9.767 2.186 -1.017 0.00 0.00 +0.000 A ATOM 39 C LIG 1 9.975 2.459 -2.383 0.00 0.00 +0.000 A ATOM 40 C LIG 1 9.172 1.857 -3.352 0.00 0.00 +0.000 A ATOM 41 C LIG 1 8.158 0.978 -2.973 0.00 0.00 +0.000 A ATOM 42 C LIG 1 10.571 2.772 -0.024 0.00 0.00 +0.000 A ATOM 43 O LIG 1 11.509 3.558 -0.330 0.00 0.00 +0.000 OA ATOM 44 N LIG 1 10.337 2.486 1.283 0.00 0.00 +0.000 N ATOM 45 H LIG 1 10.935 2.919 2.023 0.00 0.00 +0.000 HD ATOM 46 C LIG 1 7.932 0.702 -1.622 0.00 0.00 +0.000 A ATOM 47 N LIG 1 9.350 1.671 1.653 0.00 0.00 +0.000 NA ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 48 ATOM 48 C LIG 1 -0.716 -1.210 0.574 0.00 0.00 +0.000 C BRANCH 48 49 ATOM 49 C LIG 1 0.049 -2.390 1.184 0.00 0.00 +0.000 C BRANCH 49 50 ATOM 50 C LIG 1 -0.861 -3.170 2.100 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -1.310 -4.452 1.738 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -2.206 -5.143 2.560 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -2.658 -4.562 3.749 0.00 0.00 +0.000 A ATOM 54 C LIG 1 -2.209 -3.292 4.121 0.00 0.00 +0.000 A ATOM 55 C LIG 1 -1.310 -2.600 3.305 0.00 0.00 +0.000 A ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 12