REMARK Name = BDB014925 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.734 -6.491 -0.260 0.00 0.00 +0.129 C ATOM 2 N LIG 1 -5.401 -5.088 -0.312 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -5.856 -4.509 0.377 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -4.104 -4.714 -0.561 0.00 0.00 +0.302 C ATOM 5 N LIG 1 -3.885 -3.345 -0.541 0.00 0.00 -0.281 N ATOM 6 C LIG 1 -2.491 -2.935 -0.791 0.00 0.00 +0.149 C ATOM 7 C LIG 1 -2.299 -1.501 -0.441 0.00 0.00 +0.032 A ATOM 8 C LIG 1 -1.124 -0.711 -0.346 0.00 0.00 +0.150 A ATOM 9 N LIG 1 -1.433 0.549 -0.016 0.00 0.00 -0.155 NA ATOM 10 N LIG 1 -2.773 0.566 0.120 0.00 0.00 -0.263 N ATOM 11 C LIG 1 -3.337 -0.641 -0.153 0.00 0.00 +0.048 A ATOM 12 C LIG 1 -4.769 -1.022 -0.131 0.00 0.00 +0.074 C ATOM 13 C LIG 1 -4.938 -2.360 -0.883 0.00 0.00 +0.116 C ATOM 14 O LIG 1 -3.212 -5.531 -0.770 0.00 0.00 -0.253 OA ENDROOT BRANCH 10 15 ATOM 15 C LIG 1 -3.444 1.801 0.501 0.00 0.00 +0.112 C ATOM 16 C LIG 1 -3.499 2.793 -0.669 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -3.590 4.231 -0.176 0.00 0.00 +0.162 C ATOM 18 O LIG 1 -4.326 4.273 1.041 0.00 0.00 -0.380 OA ATOM 19 C LIG 1 -3.608 3.697 2.135 0.00 0.00 +0.162 C ATOM 20 C LIG 1 -2.822 2.450 1.740 0.00 0.00 +0.055 C ENDBRANCH 10 15 BRANCH 8 21 ATOM 21 N LIG 1 0.108 -1.223 -0.578 0.00 0.00 -0.296 N ATOM 22 H LIG 1 0.182 -2.211 -0.806 0.00 0.00 +0.154 HD BRANCH 21 23 ATOM 23 C LIG 1 1.394 -0.637 -0.546 0.00 0.00 +0.069 A ATOM 24 C LIG 1 2.505 -1.441 -0.829 0.00 0.00 +0.145 A ATOM 25 F LIG 1 2.314 -2.738 -1.120 0.00 0.00 -0.204 F ATOM 26 C LIG 1 3.804 -0.940 -0.825 0.00 0.00 +0.049 A ATOM 27 C LIG 1 4.050 0.410 -0.530 0.00 0.00 -0.006 A ATOM 28 C LIG 1 2.949 1.242 -0.229 0.00 0.00 +0.027 A ATOM 29 C LIG 1 1.639 0.707 -0.252 0.00 0.00 +0.036 A BRANCH 27 30 ATOM 30 C LIG 1 5.437 0.895 -0.553 0.00 0.00 -0.011 A ATOM 31 C LIG 1 6.346 0.515 0.439 0.00 0.00 +0.075 A ATOM 32 C LIG 1 7.649 0.981 0.370 0.00 0.00 +0.215 A ATOM 33 N LIG 1 8.107 1.786 -0.611 0.00 0.00 -0.221 NA ATOM 34 C LIG 1 7.218 2.146 -1.558 0.00 0.00 +0.115 A ATOM 35 C LIG 1 5.896 1.731 -1.576 0.00 0.00 +0.028 A BRANCH 32 36 ATOM 36 O LIG 1 8.498 0.567 1.377 0.00 0.00 -0.480 OA ATOM 37 C LIG 1 9.808 1.111 1.259 0.00 0.00 +0.279 C ENDBRANCH 32 36 ENDBRANCH 27 30 BRANCH 28 38 ATOM 38 C LIG 1 3.115 2.707 0.105 0.00 0.00 +0.372 C ATOM 39 F LIG 1 3.447 3.456 -0.984 0.00 0.00 -0.204 F ATOM 40 F LIG 1 4.078 2.944 1.039 0.00 0.00 -0.204 F ENDBRANCH 28 38 ENDBRANCH 21 23 ENDBRANCH 8 21 TORSDOF 6