REMARK Name = BDB021802 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.374 -0.813 0.368 0.00 0.00 -0.278 N ATOM 2 C LIG 1 -2.859 0.301 -0.343 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -4.235 0.367 -0.419 0.00 0.00 -0.269 N ATOM 4 H LIG 1 -4.710 -0.518 -0.326 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 -2.104 1.123 -0.853 0.00 0.00 -0.252 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -5.014 1.428 -0.922 0.00 0.00 +0.038 A ATOM 7 C LIG 1 -4.515 2.712 -1.165 0.00 0.00 +0.036 A ATOM 8 C LIG 1 -5.350 3.737 -1.652 0.00 0.00 +0.059 A ATOM 9 C LIG 1 -6.699 3.453 -1.898 0.00 0.00 +0.050 A ATOM 10 C LIG 1 -7.192 2.180 -1.643 0.00 0.00 +0.126 A ATOM 11 F LIG 1 -8.486 1.919 -1.871 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -6.368 1.172 -1.156 0.00 0.00 +0.061 A BRANCH 8 13 ATOM 13 C LIG 1 -4.785 5.106 -1.929 0.00 0.00 +0.418 C ATOM 14 F LIG 1 -5.742 6.076 -1.982 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -3.896 5.519 -0.984 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -4.129 5.168 -3.120 0.00 0.00 -0.166 F ENDBRANCH 8 13 ENDBRANCH 3 6 BRANCH 1 20 ATOM 17 N LIG 1 1.774 -1.468 1.062 0.00 0.00 -0.298 NA ATOM 18 C LIG 1 0.876 -2.594 1.293 0.00 0.00 +0.086 C ATOM 19 C LIG 1 -0.411 -2.419 0.481 0.00 0.00 +0.038 C ATOM 20 C LIG 1 -0.900 -0.957 0.445 0.00 0.00 +0.080 C ATOM 21 C LIG 1 -0.306 -0.150 1.604 0.00 0.00 +0.038 C ATOM 22 C LIG 1 1.227 -0.204 1.582 0.00 0.00 +0.086 C BRANCH 17 23 ATOM 23 C LIG 1 3.131 -1.740 1.560 0.00 0.00 +0.120 C BRANCH 23 30 ATOM 24 C LIG 1 6.107 1.288 0.592 0.00 0.00 +0.037 A ATOM 25 C LIG 1 5.595 0.480 -0.469 0.00 0.00 +0.003 A ATOM 26 C LIG 1 4.613 -0.515 -0.176 0.00 0.00 -0.012 A ATOM 27 C LIG 1 4.112 -1.301 -1.242 0.00 0.00 +0.009 A ATOM 28 C LIG 1 4.545 -1.141 -2.557 0.00 0.00 +0.001 A ATOM 29 C LIG 1 5.499 -0.184 -2.846 0.00 0.00 +0.001 A ATOM 30 C LIG 1 4.162 -0.692 1.163 0.00 0.00 -0.026 A ATOM 31 C LIG 1 4.683 0.117 2.182 0.00 0.00 +0.007 A ATOM 32 C LIG 1 6.010 0.610 -1.819 0.00 0.00 +0.010 A ATOM 33 C LIG 1 5.634 1.086 1.897 0.00 0.00 +0.024 A BRANCH 24 35 ATOM 34 C LIG 1 8.420 1.850 0.162 0.00 0.00 +0.129 C ATOM 35 N LIG 1 7.071 2.311 0.468 0.00 0.00 -0.336 N ATOM 36 C LIG 1 6.604 3.507 -0.224 0.00 0.00 +0.129 C ENDBRANCH 24 35 ENDBRANCH 23 30 ENDBRANCH 17 23 ENDBRANCH 1 20 BRANCH 1 37 ATOM 37 C LIG 1 -3.184 -1.459 1.411 0.00 0.00 +0.144 C BRANCH 37 38 ATOM 38 C LIG 1 -4.165 -2.494 0.901 0.00 0.00 -0.030 A ATOM 39 C LIG 1 -5.319 -2.769 1.653 0.00 0.00 +0.005 A ATOM 40 C LIG 1 -6.244 -3.719 1.217 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -6.026 -4.412 0.029 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -4.879 -4.160 -0.720 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -3.952 -3.212 -0.286 0.00 0.00 +0.005 A ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 8