REMARK Name = BDB037723 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.607 -2.395 0.479 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.559 -1.802 1.199 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.786 -0.731 0.776 0.00 0.00 +0.027 A ATOM 4 C LIG 1 0.048 -0.419 1.891 0.00 0.00 +0.090 A ATOM 5 N LIG 1 -0.274 -1.181 2.947 0.00 0.00 -0.167 NA ATOM 6 C LIG 1 -0.875 -0.239 -0.627 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -2.195 -0.644 -1.322 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -1.025 -2.185 2.429 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -2.844 -1.957 -0.830 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -3.660 -2.523 -1.570 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.501 1.231 -0.748 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -1.058 2.240 0.059 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.700 3.580 -0.109 0.00 0.00 +0.038 A ATOM 14 C LIG 1 0.224 3.927 -1.086 0.00 0.00 +0.123 A ATOM 15 F LIG 1 0.578 5.208 -1.229 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.788 2.958 -1.903 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.421 1.619 -1.742 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -0.931 -3.468 3.042 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -1.002 -4.644 2.280 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -0.866 -5.888 2.901 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -0.638 -5.964 4.274 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -0.531 -4.797 5.029 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -0.664 -3.551 4.416 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 -3.274 0.351 -1.463 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -3.779 0.318 -2.341 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -3.978 0.844 -0.384 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -3.716 0.579 0.784 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -5.140 1.714 -0.707 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -5.143 2.543 -1.837 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -6.253 3.360 -2.115 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -7.358 3.325 -1.247 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -7.348 2.512 -0.114 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -6.238 1.711 0.160 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -6.281 4.236 -3.345 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -6.881 5.439 -3.130 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -6.962 3.655 -4.371 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -5.040 4.516 -3.832 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -4.914 -2.459 1.400 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -3.648 -3.245 1.070 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 1.201 0.555 2.018 0.00 0.00 +0.143 C ATOM 41 C LIG 1 0.896 1.702 2.988 0.00 0.00 +0.036 C BRANCH 40 42 ATOM 42 N LIG 1 2.428 -0.191 2.438 0.00 0.00 -0.165 N ATOM 43 C LIG 1 3.168 -1.031 1.568 0.00 0.00 +0.416 C ATOM 44 O LIG 1 4.157 -1.666 1.915 0.00 0.00 -0.225 OA BRANCH 42 45 ATOM 45 C LIG 1 2.785 -0.397 3.711 0.00 0.00 +0.179 C ATOM 46 N LIG 1 3.079 -0.522 4.825 0.00 0.00 -0.174 NA ENDBRANCH 42 45 BRANCH 43 47 ATOM 47 O LIG 1 2.677 -1.049 0.295 0.00 0.00 -0.448 OA BRANCH 47 48 ATOM 48 C LIG 1 3.448 -1.778 -0.675 0.00 0.00 +0.249 C BRANCH 48 49 ATOM 49 C LIG 1 3.792 -0.857 -1.857 0.00 0.00 +0.125 C BRANCH 49 50 ATOM 50 N LIG 1 4.501 0.380 -1.488 0.00 0.00 -0.297 NA ATOM 51 C LIG 1 5.801 0.109 -0.831 0.00 0.00 +0.100 C ATOM 52 C LIG 1 6.782 1.302 -0.905 0.00 0.00 +0.099 C ATOM 53 N LIG 1 7.124 1.721 -2.279 0.00 0.00 -0.303 NA ATOM 54 C LIG 1 8.447 1.255 -2.682 0.00 0.00 +0.105 C ATOM 55 C LIG 1 6.096 1.293 -3.246 0.00 0.00 +0.099 C ATOM 56 C LIG 1 4.672 1.290 -2.644 0.00 0.00 +0.100 C ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 43 47 ENDBRANCH 40 42 ENDBRANCH 4 40 TORSDOF 13