REMARK Name = BDB043121 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.544 -0.985 0.138 0.00 0.00 +0.133 C ATOM 2 C LIG 1 -1.698 0.317 0.459 0.00 0.00 +0.204 C ATOM 3 C LIG 1 -1.306 0.277 1.950 0.00 0.00 +0.061 C ATOM 4 C LIG 1 -2.526 0.140 2.869 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -3.361 -1.084 2.515 0.00 0.00 +0.109 C ATOM 6 N LIG 1 -3.699 -1.106 1.094 0.00 0.00 -0.290 N ATOM 7 C LIG 1 -5.013 -1.435 0.752 0.00 0.00 +0.249 C ATOM 8 O LIG 1 -5.867 -1.758 1.575 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.632 0.399 -0.693 0.00 0.00 +0.261 C ATOM 10 N LIG 1 0.701 0.050 -0.537 0.00 0.00 -0.295 N ATOM 11 C LIG 1 1.540 -0.011 -1.748 0.00 0.00 +0.127 C ATOM 12 C LIG 1 2.557 -1.168 -1.709 0.00 0.00 +0.124 C ATOM 13 N LIG 1 3.365 -1.159 -0.474 0.00 0.00 -0.324 N ATOM 14 C LIG 1 2.964 -0.208 0.566 0.00 0.00 +0.124 C ATOM 15 C LIG 1 1.427 -0.189 0.716 0.00 0.00 +0.127 C ATOM 16 O LIG 1 -1.030 0.723 -1.823 0.00 0.00 -0.271 OA BRANCH 13 17 ATOM 17 C LIG 1 4.660 -1.687 -0.537 0.00 0.00 +0.072 A ATOM 18 C LIG 1 5.808 -1.101 0.060 0.00 0.00 +0.142 A ATOM 19 C LIG 1 7.062 -1.727 -0.056 0.00 0.00 +0.047 A ATOM 20 C LIG 1 7.204 -2.932 -0.743 0.00 0.00 +0.004 A ATOM 21 C LIG 1 6.096 -3.525 -1.325 0.00 0.00 +0.002 A ATOM 22 C LIG 1 4.848 -2.908 -1.222 0.00 0.00 +0.027 A BRANCH 18 23 ATOM 23 O LIG 1 5.645 0.116 0.677 0.00 0.00 -0.488 OA BRANCH 23 24 ATOM 24 C LIG 1 6.674 0.631 1.527 0.00 0.00 +0.257 C BRANCH 24 25 ATOM 25 C LIG 1 7.646 1.531 0.757 0.00 0.00 +0.200 C BRANCH 25 26 ATOM 26 O LIG 1 7.137 2.854 0.550 0.00 0.00 -0.380 OA ATOM 27 C LIG 1 6.128 2.919 -0.450 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 -5.463 -1.382 -0.649 0.00 0.00 +0.067 A ATOM 29 C LIG 1 -6.129 -2.455 -1.254 0.00 0.00 +0.070 A ATOM 30 C LIG 1 -6.603 -2.283 -2.567 0.00 0.00 +0.033 A ATOM 31 C LIG 1 -6.412 -1.067 -3.200 0.00 0.00 +0.111 A ATOM 32 N LIG 1 -5.807 -0.013 -2.619 0.00 0.00 -0.262 NA ATOM 33 C LIG 1 -5.360 -0.188 -1.352 0.00 0.00 +0.124 A BRANCH 29 34 ATOM 34 C LIG 1 -6.404 -3.746 -0.533 0.00 0.00 +0.418 C ATOM 35 F LIG 1 -6.564 -4.787 -1.408 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -7.555 -3.715 0.191 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -5.418 -4.154 0.307 0.00 0.00 -0.166 F ENDBRANCH 29 34 ENDBRANCH 7 28 BRANCH 1 38 ATOM 38 C LIG 1 -1.687 -2.283 0.107 0.00 0.00 +0.053 C BRANCH 38 40 ATOM 39 C LIG 1 -2.413 -4.124 -1.444 0.00 0.00 +0.004 C ATOM 40 C LIG 1 -2.462 -3.520 -0.250 0.00 0.00 -0.033 C ENDBRANCH 38 40 ENDBRANCH 1 38 BRANCH 2 41 ATOM 41 O LIG 1 -2.658 1.399 0.271 0.00 0.00 -0.475 OA BRANCH 41 42 ATOM 42 C LIG 1 -2.322 2.717 0.365 0.00 0.00 +0.122 A ATOM 43 C LIG 1 -3.416 3.586 0.316 0.00 0.00 +0.046 A ATOM 44 C LIG 1 -3.242 4.970 0.400 0.00 0.00 +0.016 A ATOM 45 C LIG 1 -1.959 5.514 0.525 0.00 0.00 +0.055 A ATOM 46 C LIG 1 -0.863 4.641 0.577 0.00 0.00 +0.016 A ATOM 47 C LIG 1 -1.044 3.254 0.494 0.00 0.00 +0.046 A BRANCH 45 48 ATOM 48 C LIG 1 -1.761 7.006 0.635 0.00 0.00 +0.417 C ATOM 49 F LIG 1 -2.719 7.726 -0.013 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -0.570 7.426 0.123 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -1.781 7.434 1.928 0.00 0.00 -0.166 F ENDBRANCH 45 48 ENDBRANCH 41 42 ENDBRANCH 2 41 TORSDOF 13