REMARK Name = BDB064584 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.142 -0.648 -0.877 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.831 -0.408 -1.824 0.00 0.00 -0.302 N ATOM 3 H LIG 1 0.815 0.485 -2.301 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.443 -1.787 -0.521 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -3.155 0.112 -0.198 0.00 0.00 +0.237 C ATOM 6 N LIG 1 -1.976 0.337 0.479 0.00 0.00 -0.286 N ATOM 7 C LIG 1 -0.766 0.629 -0.292 0.00 0.00 +0.164 C ATOM 8 C LIG 1 0.201 1.290 0.700 0.00 0.00 +0.065 C ATOM 9 C LIG 1 -0.730 1.829 1.778 0.00 0.00 +0.134 C ATOM 10 C LIG 1 -1.793 0.735 1.870 0.00 0.00 +0.140 C ATOM 11 O LIG 1 -3.173 0.049 -1.433 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 O LIG 1 -1.281 3.069 1.326 0.00 0.00 -0.390 OA ATOM 13 H LIG 1 -2.260 3.030 1.399 0.00 0.00 +0.210 HD ENDBRANCH 9 12 BRANCH 5 14 ATOM 14 C LIG 1 -4.474 0.018 0.608 0.00 0.00 +0.164 C BRANCH 14 17 ATOM 15 C LIG 1 -5.922 3.382 -0.367 0.00 0.00 +0.109 C ATOM 16 C LIG 1 -5.089 2.392 0.401 0.00 0.00 +0.211 C ATOM 17 N LIG 1 -5.332 1.076 0.062 0.00 0.00 -0.304 N ATOM 18 H LIG 1 -5.651 0.928 -0.889 0.00 0.00 +0.149 HD ATOM 19 O LIG 1 -4.250 2.741 1.228 0.00 0.00 -0.276 OA ENDBRANCH 14 17 BRANCH 14 20 ATOM 20 C LIG 1 -5.131 -1.396 0.560 0.00 0.00 -0.011 C ATOM 21 C LIG 1 -5.513 -1.857 -0.859 0.00 0.00 +0.013 C ATOM 22 C LIG 1 -6.413 -1.386 1.421 0.00 0.00 +0.013 C ATOM 23 C LIG 1 -4.162 -2.432 1.167 0.00 0.00 +0.013 C ENDBRANCH 14 20 ENDBRANCH 5 14 ENDBRANCH 1 7 BRANCH 2 24 ATOM 24 C LIG 1 1.543 -1.506 -2.488 0.00 0.00 +0.163 C BRANCH 24 25 ATOM 25 C LIG 1 0.672 -2.005 -3.655 0.00 0.00 +0.231 C ATOM 26 O LIG 1 0.898 -1.766 -4.837 0.00 0.00 -0.274 OA ATOM 27 N LIG 1 -0.429 -2.728 -3.282 0.00 0.00 -0.328 N ATOM 28 H LIG 1 -1.109 -2.943 -3.998 0.00 0.00 +0.145 HD ATOM 29 H LIG 1 -0.758 -2.678 -2.319 0.00 0.00 +0.145 HD ENDBRANCH 24 25 BRANCH 24 30 ATOM 30 C LIG 1 2.917 -1.051 -3.005 0.00 0.00 +0.067 C BRANCH 30 31 ATOM 31 C LIG 1 3.858 -0.656 -1.888 0.00 0.00 -0.045 A ATOM 32 C LIG 1 4.109 0.693 -1.611 0.00 0.00 +0.004 A ATOM 33 C LIG 1 4.958 1.055 -0.561 0.00 0.00 +0.009 A ATOM 34 C LIG 1 5.577 0.083 0.240 0.00 0.00 -0.018 A ATOM 35 C LIG 1 5.321 -1.266 -0.049 0.00 0.00 +0.009 A ATOM 36 C LIG 1 4.473 -1.633 -1.099 0.00 0.00 +0.004 A BRANCH 34 37 ATOM 37 C LIG 1 6.468 0.467 1.349 0.00 0.00 -0.018 A ATOM 38 C LIG 1 7.551 1.340 1.137 0.00 0.00 +0.011 A ATOM 39 C LIG 1 8.396 1.705 2.189 0.00 0.00 +0.039 A ATOM 40 C LIG 1 8.164 1.199 3.461 0.00 0.00 +0.123 A ATOM 41 F LIG 1 8.973 1.548 4.469 0.00 0.00 -0.205 F ATOM 42 C LIG 1 7.103 0.336 3.701 0.00 0.00 +0.039 A ATOM 43 C LIG 1 6.259 -0.029 2.649 0.00 0.00 +0.011 A ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 2 24 TORSDOF 10