REMARK Name = BDB042846 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.708 0.940 2.568 0.00 0.00 +0.280 A ATOM 2 C LIG 1 -2.360 1.127 2.220 0.00 0.00 +0.187 A ATOM 3 N LIG 1 -1.463 1.433 3.184 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 -1.945 1.519 4.435 0.00 0.00 +0.247 A ATOM 5 N LIG 1 -3.225 1.324 4.806 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 -4.128 1.019 3.851 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.921 1.011 0.883 0.00 0.00 -0.310 N ATOM 8 C LIG 1 -0.572 1.552 0.602 0.00 0.00 +0.116 C ATOM 9 C LIG 1 0.349 0.332 0.480 0.00 0.00 +0.013 C ATOM 10 C LIG 1 1.697 0.408 1.236 0.00 0.00 +0.094 C ATOM 11 N LIG 1 2.286 1.032 0.013 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 1.256 0.304 -0.780 0.00 0.00 +0.094 C ATOM 13 C LIG 1 -0.519 -0.895 0.732 0.00 0.00 +0.030 C ATOM 14 C LIG 1 -1.924 -0.389 0.417 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 3.664 0.545 -0.242 0.00 0.00 +0.059 C BRANCH 15 16 ATOM 16 C LIG 1 4.244 1.064 -1.604 0.00 0.00 -0.000 C ATOM 17 C LIG 1 3.596 0.425 -2.837 0.00 0.00 +0.009 C ATOM 18 C LIG 1 4.213 2.590 -1.742 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 4.565 0.985 0.954 0.00 0.00 +0.020 C BRANCH 19 20 ATOM 20 C LIG 1 6.052 0.602 0.877 0.00 0.00 +0.017 C BRANCH 20 21 ATOM 21 C LIG 1 6.279 -0.907 0.707 0.00 0.00 +0.084 C BRANCH 21 22 ATOM 22 N LIG 1 7.696 -1.299 0.864 0.00 0.00 -0.304 NA ATOM 23 C LIG 1 7.770 -2.756 1.044 0.00 0.00 +0.104 C BRANCH 22 24 ATOM 24 C LIG 1 8.517 -0.851 -0.285 0.00 0.00 +0.099 C BRANCH 24 25 ATOM 25 C LIG 1 10.031 -1.061 -0.123 0.00 0.00 +0.134 C BRANCH 25 26 ATOM 26 C LIG 1 10.477 -2.327 -0.718 0.00 0.00 +0.064 C ATOM 27 N LIG 1 10.825 -3.326 -1.195 0.00 0.00 -0.197 NA ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 28 ATOM 28 O LIG 1 -4.682 0.607 1.657 0.00 0.00 -0.434 OA BRANCH 28 30 ATOM 29 C LIG 1 -5.421 1.069 -0.555 0.00 0.00 +0.082 A ATOM 30 C LIG 1 -5.003 1.543 0.699 0.00 0.00 +0.143 A ATOM 31 C LIG 1 -4.993 2.923 0.938 0.00 0.00 +0.050 A ATOM 32 C LIG 1 -5.348 3.808 -0.084 0.00 0.00 +0.042 A ATOM 33 C LIG 1 -5.717 3.316 -1.332 0.00 0.00 +0.124 A ATOM 34 F LIG 1 -6.049 4.175 -2.305 0.00 0.00 -0.205 F ATOM 35 C LIG 1 -5.757 1.952 -1.583 0.00 0.00 +0.055 A BRANCH 29 37 ATOM 36 N LIG 1 -6.522 -1.139 -0.353 0.00 0.00 -0.295 N ATOM 37 C LIG 1 -5.457 -0.376 -0.842 0.00 0.00 +0.250 C ATOM 38 O LIG 1 -4.533 -0.822 -1.517 0.00 0.00 -0.270 OA BRANCH 36 39 ATOM 39 C LIG 1 -6.563 -2.590 -0.622 0.00 0.00 +0.070 C ATOM 40 C LIG 1 -6.650 -2.919 -2.113 0.00 0.00 +0.028 C ATOM 41 C LIG 1 -5.403 -3.328 0.050 0.00 0.00 +0.028 C ENDBRANCH 36 39 BRANCH 36 43 ATOM 42 C LIG 1 -8.841 -0.316 -0.655 0.00 0.00 +0.024 C ATOM 43 C LIG 1 -7.697 -0.561 0.315 0.00 0.00 +0.105 C ENDBRANCH 36 43 ENDBRANCH 29 37 ENDBRANCH 28 30 ENDBRANCH 1 28 TORSDOF 15