REMARK Name = BDB042879 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.259 2.326 -1.642 0.00 0.00 +0.280 A ATOM 2 C LIG 1 -0.981 1.825 -1.938 0.00 0.00 +0.187 A ATOM 3 N LIG 1 -0.757 1.329 -3.179 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 -1.794 1.323 -4.031 0.00 0.00 +0.247 A ATOM 5 N LIG 1 -3.036 1.766 -3.766 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 -3.272 2.285 -2.547 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 0.098 1.831 -1.063 0.00 0.00 -0.310 N ATOM 8 C LIG 1 1.338 1.165 -1.486 0.00 0.00 +0.116 C ATOM 9 C LIG 1 2.050 0.791 -0.187 0.00 0.00 +0.013 C ATOM 10 C LIG 1 3.598 0.785 -0.192 0.00 0.00 +0.094 C ATOM 11 N LIG 1 3.541 -0.417 0.689 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 2.213 -0.731 0.083 0.00 0.00 +0.094 C ATOM 13 C LIG 1 1.349 1.584 0.911 0.00 0.00 +0.030 C ATOM 14 C LIG 1 -0.080 1.693 0.384 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 4.571 -1.427 0.325 0.00 0.00 +0.059 C BRANCH 15 16 ATOM 16 C LIG 1 4.221 -2.784 1.025 0.00 0.00 -0.000 C ATOM 17 C LIG 1 4.914 -3.996 0.395 0.00 0.00 +0.009 C ATOM 18 C LIG 1 4.426 -2.775 2.542 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 5.953 -0.820 0.706 0.00 0.00 +0.021 C BRANCH 19 20 ATOM 20 C LIG 1 7.172 -1.680 0.363 0.00 0.00 +0.029 C BRANCH 20 21 ATOM 21 C LIG 1 8.479 -0.896 0.420 0.00 0.00 +0.156 C BRANCH 21 22 ATOM 22 O LIG 1 8.566 0.014 -0.669 0.00 0.00 -0.395 OA ATOM 23 H LIG 1 8.018 0.787 -0.451 0.00 0.00 +0.209 HD ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 24 ATOM 24 O LIG 1 -2.492 2.938 -0.419 0.00 0.00 -0.434 OA BRANCH 24 26 ATOM 25 C LIG 1 -4.542 2.173 0.601 0.00 0.00 +0.082 A ATOM 26 C LIG 1 -3.806 3.148 -0.083 0.00 0.00 +0.143 A ATOM 27 C LIG 1 -4.383 4.388 -0.369 0.00 0.00 +0.050 A ATOM 28 C LIG 1 -5.704 4.638 0.007 0.00 0.00 +0.042 A ATOM 29 C LIG 1 -6.426 3.658 0.684 0.00 0.00 +0.124 A ATOM 30 F LIG 1 -7.689 3.909 1.053 0.00 0.00 -0.205 F ATOM 31 C LIG 1 -5.858 2.430 0.996 0.00 0.00 +0.055 A BRANCH 25 33 ATOM 32 N LIG 1 -4.410 -0.300 0.473 0.00 0.00 -0.295 N ATOM 33 C LIG 1 -3.918 0.900 1.000 0.00 0.00 +0.250 C ATOM 34 O LIG 1 -3.011 0.960 1.828 0.00 0.00 -0.270 OA BRANCH 32 35 ATOM 35 C LIG 1 -5.296 -0.387 -0.712 0.00 0.00 +0.070 C ATOM 36 C LIG 1 -6.611 -1.095 -0.386 0.00 0.00 +0.028 C ATOM 37 C LIG 1 -4.593 -1.049 -1.901 0.00 0.00 +0.028 C ENDBRANCH 32 35 BRANCH 32 39 ATOM 38 C LIG 1 -4.543 -1.826 2.420 0.00 0.00 +0.024 C ATOM 39 C LIG 1 -3.900 -1.537 1.069 0.00 0.00 +0.105 C ENDBRANCH 32 39 ENDBRANCH 25 33 ENDBRANCH 24 26 ENDBRANCH 1 24 TORSDOF 12