REMARK Name = BDB042894 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.069 -2.519 1.424 0.00 0.00 +0.280 A ATOM 2 C LIG 1 -2.695 -2.346 1.648 0.00 0.00 +0.187 A ATOM 3 N LIG 1 -2.212 -2.492 2.902 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 -3.102 -2.850 3.844 0.00 0.00 +0.247 A ATOM 5 N LIG 1 -4.412 -3.096 3.648 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 -4.912 -2.919 2.411 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.794 -2.012 0.644 0.00 0.00 -0.310 N ATOM 8 C LIG 1 -0.412 -1.686 1.012 0.00 0.00 +0.116 C ATOM 9 C LIG 1 0.329 -1.787 -0.321 0.00 0.00 +0.013 C ATOM 10 C LIG 1 1.880 -1.780 -0.281 0.00 0.00 +0.094 C ATOM 11 N LIG 1 1.832 -0.345 -0.571 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 0.467 -0.445 -1.100 0.00 0.00 +0.094 C ATOM 13 C LIG 1 -0.385 -2.917 -1.047 0.00 0.00 +0.030 C ATOM 14 C LIG 1 -1.848 -2.717 -0.639 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 2.857 0.176 -1.486 0.00 0.00 +0.059 C BRANCH 15 16 ATOM 16 C LIG 1 2.804 -0.088 -3.034 0.00 0.00 -0.000 C ATOM 17 C LIG 1 2.735 -1.568 -3.428 0.00 0.00 +0.009 C ATOM 18 C LIG 1 4.052 0.492 -3.734 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 2.889 1.710 -1.188 0.00 0.00 +0.020 C BRANCH 19 20 ATOM 20 C LIG 1 4.100 2.144 -0.349 0.00 0.00 +0.017 C BRANCH 20 21 ATOM 21 C LIG 1 4.080 1.580 1.077 0.00 0.00 +0.081 C BRANCH 21 22 ATOM 22 N LIG 1 5.167 2.089 1.919 0.00 0.00 -0.311 NA ATOM 23 H LIG 1 5.102 3.107 1.950 0.00 0.00 +0.122 HD BRANCH 22 24 ATOM 24 C LIG 1 6.529 1.707 1.500 0.00 0.00 +0.076 C ATOM 25 C LIG 1 6.741 0.188 1.487 0.00 0.00 +0.026 C BRANCH 24 26 ATOM 26 C LIG 1 7.557 2.371 2.447 0.00 0.00 +0.177 C BRANCH 26 27 ATOM 27 O LIG 1 8.880 2.189 1.930 0.00 0.00 -0.381 OA ATOM 28 C LIG 1 9.857 2.770 2.783 0.00 0.00 +0.194 C ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 29 ATOM 29 O LIG 1 -4.582 -2.277 0.154 0.00 0.00 -0.434 OA BRANCH 29 31 ATOM 30 C LIG 1 -6.469 -0.767 0.372 0.00 0.00 +0.082 A ATOM 31 C LIG 1 -5.931 -2.030 0.089 0.00 0.00 +0.143 A ATOM 32 C LIG 1 -6.765 -3.062 -0.346 0.00 0.00 +0.050 A ATOM 33 C LIG 1 -8.140 -2.843 -0.446 0.00 0.00 +0.042 A ATOM 34 C LIG 1 -8.666 -1.595 -0.119 0.00 0.00 +0.124 A ATOM 35 F LIG 1 -9.987 -1.395 -0.216 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -7.847 -0.551 0.291 0.00 0.00 +0.055 A BRANCH 30 38 ATOM 37 N LIG 1 -5.069 1.200 -0.153 0.00 0.00 -0.295 N ATOM 38 C LIG 1 -5.614 0.346 0.810 0.00 0.00 +0.250 C ATOM 39 O LIG 1 -5.450 0.464 2.020 0.00 0.00 -0.270 OA BRANCH 37 40 ATOM 40 C LIG 1 -4.137 2.266 0.269 0.00 0.00 +0.070 C ATOM 41 C LIG 1 -2.871 1.713 0.928 0.00 0.00 +0.028 C ATOM 42 C LIG 1 -4.817 3.321 1.144 0.00 0.00 +0.028 C ENDBRANCH 37 40 BRANCH 37 44 ATOM 43 C LIG 1 -4.225 0.411 -2.352 0.00 0.00 +0.024 C ATOM 44 C LIG 1 -5.346 1.100 -1.590 0.00 0.00 +0.105 C ENDBRANCH 37 44 ENDBRANCH 30 38 ENDBRANCH 29 31 ENDBRANCH 1 29 TORSDOF 15