REMARK Name = BDB043007 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.729 -1.812 -0.506 0.00 0.00 +0.281 A ATOM 2 C LIG 1 1.383 -1.463 -0.649 0.00 0.00 +0.189 A ATOM 3 N LIG 1 0.542 -2.284 -1.320 0.00 0.00 -0.193 NA ATOM 4 C LIG 1 1.053 -3.414 -1.834 0.00 0.00 +0.237 A ATOM 5 N LIG 1 2.357 -3.748 -1.731 0.00 0.00 -0.110 NA ATOM 6 N LIG 1 3.220 -2.927 -1.081 0.00 0.00 -0.104 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 0.886 -0.246 -0.123 0.00 0.00 -0.310 N ATOM 8 C LIG 1 -0.392 0.199 -0.709 0.00 0.00 +0.116 C ATOM 9 C LIG 1 -1.484 -0.251 0.258 0.00 0.00 +0.013 C ATOM 10 C LIG 1 -2.641 -1.092 -0.335 0.00 0.00 +0.094 C ATOM 11 N LIG 1 -3.572 -0.348 0.567 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 -2.607 0.784 0.530 0.00 0.00 +0.094 C ATOM 13 C LIG 1 -0.775 -0.850 1.476 0.00 0.00 +0.030 C ATOM 14 C LIG 1 0.658 -0.340 1.334 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 -4.856 -0.043 -0.106 0.00 0.00 +0.059 C BRANCH 15 16 ATOM 16 C LIG 1 -5.605 -1.383 -0.447 0.00 0.00 -0.000 C ATOM 17 C LIG 1 -6.011 -2.197 0.787 0.00 0.00 +0.009 C ATOM 18 C LIG 1 -6.827 -1.153 -1.346 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 -5.740 0.865 0.798 0.00 0.00 +0.020 C BRANCH 19 20 ATOM 20 C LIG 1 -5.392 2.359 0.861 0.00 0.00 +0.016 C BRANCH 20 21 ATOM 21 C LIG 1 -5.505 3.063 -0.491 0.00 0.00 +0.078 C BRANCH 21 22 ATOM 22 N LIG 1 -5.228 4.488 -0.342 0.00 0.00 -0.330 NA ATOM 23 H LIG 1 -5.885 4.900 0.320 0.00 0.00 +0.118 HD ATOM 24 H LIG 1 -5.386 4.960 -1.232 0.00 0.00 +0.118 HD ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 4 25 ATOM 25 N LIG 1 0.228 -4.305 -2.516 0.00 0.00 -0.315 N ATOM 26 H LIG 1 0.835 -4.904 -3.066 0.00 0.00 +0.149 HD ATOM 27 C LIG 1 -0.852 -3.683 -3.248 0.00 0.00 +0.128 C ENDBRANCH 4 25 BRANCH 1 28 ATOM 28 O LIG 1 3.620 -0.928 0.068 0.00 0.00 -0.434 OA BRANCH 28 30 ATOM 29 C LIG 1 4.501 -0.269 2.170 0.00 0.00 +0.082 A ATOM 30 C LIG 1 4.245 -1.294 1.240 0.00 0.00 +0.143 A ATOM 31 C LIG 1 4.685 -2.590 1.535 0.00 0.00 +0.050 A ATOM 32 C LIG 1 5.330 -2.856 2.748 0.00 0.00 +0.042 A ATOM 33 C LIG 1 5.540 -1.832 3.664 0.00 0.00 +0.124 A ATOM 34 F LIG 1 6.151 -2.101 4.824 0.00 0.00 -0.205 F ATOM 35 C LIG 1 5.127 -0.537 3.392 0.00 0.00 +0.055 A BRANCH 29 37 ATOM 36 N LIG 1 4.621 1.890 0.944 0.00 0.00 -0.295 N ATOM 37 C LIG 1 4.030 1.109 1.943 0.00 0.00 +0.250 C ATOM 38 O LIG 1 3.126 1.503 2.679 0.00 0.00 -0.270 OA BRANCH 36 39 ATOM 39 C LIG 1 5.867 1.527 0.232 0.00 0.00 +0.070 C ATOM 40 C LIG 1 5.767 1.730 -1.280 0.00 0.00 +0.028 C ATOM 41 C LIG 1 7.067 2.275 0.817 0.00 0.00 +0.028 C ENDBRANCH 36 39 BRANCH 36 43 ATOM 42 C LIG 1 2.787 3.179 -0.113 0.00 0.00 +0.024 C ATOM 43 C LIG 1 4.050 3.224 0.736 0.00 0.00 +0.105 C ENDBRANCH 36 43 ENDBRANCH 29 37 ENDBRANCH 28 30 ENDBRANCH 1 28 TORSDOF 13