REMARK Name = BDB042863 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.548 -2.737 -0.554 0.00 0.00 +0.280 A ATOM 2 C LIG 1 1.648 -1.901 -1.232 0.00 0.00 +0.187 A ATOM 3 N LIG 1 1.261 -2.252 -2.481 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 1.748 -3.404 -2.969 0.00 0.00 +0.247 A ATOM 5 N LIG 1 2.571 -4.249 -2.324 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 2.981 -3.909 -1.089 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 1.127 -0.717 -0.739 0.00 0.00 -0.310 N ATOM 8 C LIG 1 0.064 -0.044 -1.494 0.00 0.00 +0.116 C ATOM 9 C LIG 1 -0.683 0.784 -0.452 0.00 0.00 +0.013 C ATOM 10 C LIG 1 -1.450 2.030 -0.944 0.00 0.00 +0.094 C ATOM 11 N LIG 1 -2.534 1.695 0.032 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 -2.091 0.266 -0.074 0.00 0.00 +0.094 C ATOM 13 C LIG 1 0.294 0.945 0.708 0.00 0.00 +0.030 C ATOM 14 C LIG 1 1.069 -0.372 0.676 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 -3.888 1.880 -0.556 0.00 0.00 +0.059 C BRANCH 15 16 ATOM 16 C LIG 1 -4.374 3.373 -0.470 0.00 0.00 -0.000 C ATOM 17 C LIG 1 -3.405 4.398 -1.069 0.00 0.00 +0.009 C ATOM 18 C LIG 1 -5.734 3.559 -1.167 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 -4.910 0.966 0.203 0.00 0.00 +0.021 C BRANCH 19 20 ATOM 20 C LIG 1 -5.703 0.075 -0.770 0.00 0.00 +0.023 C BRANCH 20 21 ATOM 21 C LIG 1 -6.670 -0.943 -0.117 0.00 0.00 +0.011 C ATOM 22 C LIG 1 -7.423 -1.694 -1.228 0.00 0.00 +0.027 C ATOM 23 C LIG 1 -7.686 -0.262 0.809 0.00 0.00 +0.027 C BRANCH 21 24 ATOM 24 N LIG 1 -5.907 -1.936 0.650 0.00 0.00 -0.325 NA ATOM 25 H LIG 1 -6.540 -2.640 1.028 0.00 0.00 +0.119 HD ATOM 26 H LIG 1 -5.471 -1.496 1.459 0.00 0.00 +0.119 HD ENDBRANCH 21 24 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 27 ATOM 27 O LIG 1 2.983 -2.406 0.722 0.00 0.00 -0.434 OA BRANCH 27 29 ATOM 28 C LIG 1 5.403 -2.333 0.755 0.00 0.00 +0.082 A ATOM 29 C LIG 1 4.190 -2.945 1.098 0.00 0.00 +0.143 A ATOM 30 C LIG 1 4.186 -4.088 1.902 0.00 0.00 +0.050 A ATOM 31 C LIG 1 5.398 -4.646 2.312 0.00 0.00 +0.042 A ATOM 32 C LIG 1 6.599 -4.055 1.921 0.00 0.00 +0.124 A ATOM 33 F LIG 1 7.757 -4.599 2.318 0.00 0.00 -0.205 F ATOM 34 C LIG 1 6.617 -2.906 1.141 0.00 0.00 +0.055 A BRANCH 28 36 ATOM 35 N LIG 1 5.371 0.136 0.571 0.00 0.00 -0.295 N ATOM 36 C LIG 1 5.419 -1.112 -0.065 0.00 0.00 +0.250 C ATOM 37 O LIG 1 5.465 -1.265 -1.282 0.00 0.00 -0.270 OA BRANCH 35 38 ATOM 38 C LIG 1 5.329 1.320 -0.312 0.00 0.00 +0.070 C ATOM 39 C LIG 1 4.479 2.468 0.234 0.00 0.00 +0.028 C ATOM 40 C LIG 1 6.741 1.799 -0.658 0.00 0.00 +0.028 C ENDBRANCH 35 38 BRANCH 35 42 ATOM 41 C LIG 1 4.402 0.307 2.870 0.00 0.00 +0.024 C ATOM 42 C LIG 1 5.649 0.323 2.003 0.00 0.00 +0.105 C ENDBRANCH 35 42 ENDBRANCH 28 36 ENDBRANCH 27 29 ENDBRANCH 1 27 TORSDOF 12