REMARK Name = BDB044026 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.968 -0.049 -0.045 0.00 0.00 +0.129 C ATOM 2 C LIG 1 -1.427 0.050 0.350 0.00 0.00 +0.204 C ATOM 3 C LIG 1 -1.255 -0.267 1.866 0.00 0.00 +0.061 C ATOM 4 C LIG 1 -2.540 -0.107 2.682 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -3.714 -0.918 2.135 0.00 0.00 +0.109 C ATOM 6 N LIG 1 -3.655 -1.152 0.692 0.00 0.00 -0.290 N ATOM 7 C LIG 1 -3.346 -2.477 0.351 0.00 0.00 +0.249 C ATOM 8 O LIG 1 -2.562 -3.180 0.978 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.542 -0.962 -0.463 0.00 0.00 +0.261 C ATOM 10 N LIG 1 0.819 -1.101 -0.189 0.00 0.00 -0.295 N ATOM 11 C LIG 1 1.566 -2.130 -0.926 0.00 0.00 +0.127 C ATOM 12 C LIG 1 2.793 -2.665 -0.163 0.00 0.00 +0.124 C ATOM 13 N LIG 1 3.690 -1.581 0.297 0.00 0.00 -0.324 N ATOM 14 C LIG 1 3.125 -0.228 0.297 0.00 0.00 +0.124 C ATOM 15 C LIG 1 1.635 -0.261 0.699 0.00 0.00 +0.127 C ATOM 16 O LIG 1 -1.033 -1.646 -1.367 0.00 0.00 -0.271 OA BRANCH 13 17 ATOM 17 C LIG 1 5.067 -1.812 0.271 0.00 0.00 +0.072 A ATOM 18 C LIG 1 6.048 -0.868 -0.110 0.00 0.00 +0.142 A ATOM 19 C LIG 1 7.410 -1.216 -0.169 0.00 0.00 +0.047 A ATOM 20 C LIG 1 7.840 -2.479 0.221 0.00 0.00 +0.004 A ATOM 21 C LIG 1 6.908 -3.409 0.656 0.00 0.00 +0.002 A ATOM 22 C LIG 1 5.549 -3.077 0.674 0.00 0.00 +0.027 A BRANCH 18 23 ATOM 23 O LIG 1 5.686 0.380 -0.561 0.00 0.00 -0.488 OA BRANCH 23 24 ATOM 24 C LIG 1 6.250 1.452 0.214 0.00 0.00 +0.257 C BRANCH 24 25 ATOM 25 C LIG 1 6.926 2.465 -0.715 0.00 0.00 +0.200 C BRANCH 25 26 ATOM 26 O LIG 1 8.224 2.038 -1.140 0.00 0.00 -0.380 OA ATOM 27 C LIG 1 9.248 2.353 -0.206 0.00 0.00 +0.194 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 13 17 ENDBRANCH 2 9 BRANCH 7 28 ATOM 28 C LIG 1 -4.136 -3.083 -0.738 0.00 0.00 +0.067 A ATOM 29 C LIG 1 -5.535 -3.143 -0.732 0.00 0.00 +0.070 A ATOM 30 C LIG 1 -6.174 -3.741 -1.831 0.00 0.00 +0.033 A ATOM 31 C LIG 1 -5.404 -4.287 -2.845 0.00 0.00 +0.111 A ATOM 32 N LIG 1 -4.057 -4.289 -2.836 0.00 0.00 -0.262 NA ATOM 33 C LIG 1 -3.450 -3.697 -1.778 0.00 0.00 +0.124 A BRANCH 29 34 ATOM 34 C LIG 1 -6.354 -2.641 0.423 0.00 0.00 +0.418 C ATOM 35 F LIG 1 -7.633 -3.123 0.401 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -6.491 -1.288 0.450 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -5.866 -3.004 1.640 0.00 0.00 -0.166 F ENDBRANCH 29 34 ENDBRANCH 7 28 BRANCH 1 38 ATOM 38 C LIG 1 -3.292 0.036 -1.559 0.00 0.00 +0.027 C BRANCH 38 40 ATOM 39 C LIG 1 -5.124 1.836 -1.569 0.00 0.00 +0.004 C ATOM 40 C LIG 1 -4.745 0.401 -1.895 0.00 0.00 -0.001 C ENDBRANCH 38 40 ENDBRANCH 1 38 BRANCH 2 41 ATOM 41 O LIG 1 -0.825 1.317 -0.045 0.00 0.00 -0.475 OA BRANCH 41 42 ATOM 42 C LIG 1 -1.421 2.498 0.273 0.00 0.00 +0.122 A ATOM 43 C LIG 1 -1.867 3.289 -0.784 0.00 0.00 +0.046 A ATOM 44 C LIG 1 -2.438 4.542 -0.542 0.00 0.00 +0.016 A ATOM 45 C LIG 1 -2.541 5.032 0.766 0.00 0.00 +0.055 A ATOM 46 C LIG 1 -2.027 4.258 1.816 0.00 0.00 +0.016 A ATOM 47 C LIG 1 -1.456 3.006 1.567 0.00 0.00 +0.046 A BRANCH 45 48 ATOM 48 C LIG 1 -3.136 6.395 1.030 0.00 0.00 +0.417 C ATOM 49 F LIG 1 -3.684 6.505 2.273 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -4.127 6.722 0.156 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -2.211 7.389 0.940 0.00 0.00 -0.166 F ENDBRANCH 45 48 ENDBRANCH 41 42 ENDBRANCH 2 41 TORSDOF 13