REMARK Name = BDB038549 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.250 0.882 0.783 0.00 0.00 +0.000 NA ATOM 2 H LIG 1 1.692 0.105 1.332 0.00 0.00 +0.000 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.214 0.772 0.896 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 -0.731 -0.633 0.535 0.00 0.00 +0.000 C BRANCH 4 5 ATOM 5 O LIG 1 -2.090 -0.769 0.911 0.00 0.00 +0.000 OA BRANCH 5 6 ATOM 6 C LIG 1 -2.960 -0.404 -0.146 0.00 0.00 +0.000 C BRANCH 6 7 ATOM 7 C LIG 1 -3.348 -1.629 -0.972 0.00 0.00 +0.000 C BRANCH 7 8 ATOM 8 O LIG 1 -4.014 -2.563 -0.149 0.00 0.00 +0.000 OA BRANCH 8 9 ATOM 9 C LIG 1 -4.408 -3.698 -0.901 0.00 0.00 +0.000 C BRANCH 9 10 ATOM 10 C LIG 1 -5.923 -3.858 -0.839 0.00 0.00 +0.000 C BRANCH 10 11 ATOM 11 O LIG 1 -6.537 -2.691 -1.347 0.00 0.00 +0.000 OA BRANCH 11 12 ATOM 12 C LIG 1 -7.944 -2.857 -1.433 0.00 0.00 +0.000 C BRANCH 12 13 ATOM 13 C LIG 1 -8.636 -2.474 -0.119 0.00 0.00 +0.000 C BRANCH 13 14 ATOM 14 N LIG 1 -8.326 -1.097 0.266 0.00 0.00 +0.000 N ATOM 15 H LIG 1 -7.792 -0.478 -0.387 0.00 0.00 +0.000 HD ATOM 16 C LIG 1 -8.768 -0.560 1.520 0.00 0.00 +0.000 C ATOM 17 O LIG 1 -9.402 -1.287 2.334 0.00 0.00 +0.000 OA BRANCH 16 18 ATOM 18 C LIG 1 -8.511 0.881 1.860 0.00 0.00 +0.000 C BRANCH 18 19 ATOM 19 C LIG 1 -9.720 1.763 1.523 0.00 0.00 +0.000 C BRANCH 19 20 ATOM 20 C LIG 1 -10.910 1.438 2.390 0.00 0.00 +0.000 A ATOM 21 N LIG 1 -12.084 0.922 1.959 0.00 0.00 +0.000 N ATOM 22 B LIG 1 -12.545 0.578 0.521 0.00 0.00 +0.000 B ATOM 23 N LIG 1 -13.960 -0.055 0.590 0.00 0.00 +1.000 N ATOM 24 C LIG 1 -14.688 -0.186 1.809 0.00 0.00 +0.000 C ATOM 25 C LIG 1 -14.211 0.191 2.997 0.00 0.00 +0.000 C ATOM 26 C LIG 1 -15.930 -0.892 1.554 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -15.913 -1.190 0.260 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -14.674 -0.652 -0.322 0.00 0.00 +0.000 C ATOM 29 F LIG 1 -12.590 1.806 -0.257 0.00 0.00 +0.000 F ATOM 30 F LIG 1 -11.613 -0.365 -0.080 0.00 0.00 +0.000 F ATOM 31 C LIG 1 -12.861 0.769 3.054 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -12.195 1.181 4.188 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -10.951 1.613 3.767 0.00 0.00 +0.000 A BRANCH 28 34 ATOM 34 C LIG 1 -14.272 -0.900 -1.725 0.00 0.00 +0.000 A ATOM 35 N LIG 1 -14.575 -2.034 -2.383 0.00 0.00 +0.000 N ATOM 36 H LIG 1 -15.071 -2.867 -1.998 0.00 0.00 +0.000 HD ATOM 37 C LIG 1 -14.124 -1.893 -3.642 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -13.540 -0.654 -3.798 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -13.635 -0.015 -2.579 0.00 0.00 +0.000 A ENDBRANCH 28 34 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 40 ATOM 40 C LIG 1 1.709 0.817 -0.611 0.00 0.00 +0.000 C BRANCH 40 46 ATOM 41 N LIG 1 7.821 0.915 -0.243 0.00 0.00 +0.000 N ATOM 42 C LIG 1 6.679 0.204 0.232 0.00 0.00 +0.000 C ATOM 43 O LIG 1 6.725 -0.837 0.941 0.00 0.00 +0.000 OA ATOM 44 C LIG 1 5.479 0.836 -0.248 0.00 0.00 +0.000 A ATOM 45 C LIG 1 4.151 0.454 -0.095 0.00 0.00 +0.000 A ATOM 46 C LIG 1 3.154 1.237 -0.707 0.00 0.00 +0.000 A ATOM 47 C LIG 1 3.525 2.381 -1.456 0.00 0.00 +0.000 A ATOM 48 C LIG 1 4.885 2.750 -1.602 0.00 0.00 +0.000 A ATOM 49 C LIG 1 5.853 1.937 -0.990 0.00 0.00 +0.000 A ATOM 50 C LIG 1 7.356 2.055 -1.042 0.00 0.00 +0.000 C BRANCH 41 53 ATOM 51 C LIG 1 10.712 -0.290 1.707 0.00 0.00 +0.000 A ATOM 52 N LIG 1 9.447 -0.020 1.288 0.00 0.00 +0.000 NA ATOM 53 C LIG 1 9.183 0.663 0.141 0.00 0.00 +0.000 A ATOM 54 C LIG 1 10.246 1.109 -0.658 0.00 0.00 +0.000 A ATOM 55 C LIG 1 11.564 0.842 -0.269 0.00 0.00 +0.000 A ATOM 56 C LIG 1 11.797 0.146 0.926 0.00 0.00 +0.000 A BRANCH 55 57 ATOM 57 C LIG 1 12.701 1.255 -1.124 0.00 0.00 +0.000 A ATOM 58 N LIG 1 12.907 2.499 -1.613 0.00 0.00 +0.000 N ATOM 59 C LIG 1 12.053 3.670 -1.443 0.00 0.00 +0.000 C ATOM 60 N LIG 1 14.037 2.529 -2.304 0.00 0.00 +0.000 NA ATOM 61 C LIG 1 14.589 1.301 -2.251 0.00 0.00 +0.000 A ATOM 62 C LIG 1 13.776 0.464 -1.504 0.00 0.00 +0.000 A BRANCH 62 63 ATOM 63 C LIG 1 13.957 -0.982 -1.274 0.00 0.00 +0.000 A ATOM 64 N LIG 1 15.141 -1.617 -1.140 0.00 0.00 +0.000 N ATOM 65 C LIG 1 16.493 -1.072 -1.158 0.00 0.00 +0.000 C ATOM 66 C LIG 1 14.794 -2.904 -0.967 0.00 0.00 +0.000 A ATOM 67 N LIG 1 13.456 -3.053 -0.983 0.00 0.00 +0.000 NA ATOM 68 N LIG 1 12.931 -1.850 -1.174 0.00 0.00 +0.000 NA ENDBRANCH 62 63 ENDBRANCH 55 57 BRANCH 51 69 ATOM 69 N LIG 1 10.892 -1.023 2.932 0.00 0.00 +0.000 N ATOM 70 H LIG 1 10.033 -1.326 3.445 0.00 0.00 +0.000 HD BRANCH 69 72 ATOM 71 C LIG 1 12.889 -0.351 4.197 0.00 0.00 +0.000 C ATOM 72 C LIG 1 12.183 -1.476 3.450 0.00 0.00 +0.000 C ENDBRANCH 69 72 ENDBRANCH 51 69 ENDBRANCH 41 53 BRANCH 48 73 ATOM 73 C LIG 1 5.291 3.937 -2.445 0.00 0.00 +0.000 C ATOM 74 F LIG 1 5.904 3.492 -3.600 0.00 0.00 +0.000 F ATOM 75 F LIG 1 6.175 4.737 -1.743 0.00 0.00 +0.000 F ATOM 76 F LIG 1 4.198 4.709 -2.793 0.00 0.00 +0.000 F ENDBRANCH 48 73 ENDBRANCH 40 46 ENDBRANCH 1 40 TORSDOF 24