REMARK Name = BDB030528 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.549 -1.293 -1.440 0.00 0.00 +0.159 A ATOM 2 C LIG 1 -0.593 -0.733 -0.874 0.00 0.00 +0.203 A ATOM 3 F LIG 1 -0.513 0.477 -0.291 0.00 0.00 -0.198 F ATOM 4 C LIG 1 -1.784 -1.455 -0.917 0.00 0.00 +0.163 A ATOM 5 N LIG 1 -1.805 -2.682 -1.484 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 -0.656 -3.143 -2.000 0.00 0.00 +0.225 A ATOM 7 N LIG 1 0.522 -2.509 -2.012 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 1.771 -0.590 -1.339 0.00 0.00 -0.326 N ATOM 9 H LIG 1 1.596 0.391 -1.543 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 2.884 -1.160 -2.089 0.00 0.00 +0.106 C BRANCH 10 14 ATOM 11 N LIG 1 5.190 1.923 -0.157 0.00 0.00 -0.294 NA ATOM 12 C LIG 1 5.707 0.543 -0.045 0.00 0.00 +0.085 C ATOM 13 C LIG 1 4.648 -0.513 -0.360 0.00 0.00 +0.020 C ATOM 14 C LIG 1 4.194 -0.393 -1.825 0.00 0.00 +0.008 C ATOM 15 C LIG 1 4.150 1.076 -2.287 0.00 0.00 +0.020 C ATOM 16 C LIG 1 4.075 2.048 -1.109 0.00 0.00 +0.085 C BRANCH 11 17 ATOM 17 C LIG 1 6.286 2.871 -0.483 0.00 0.00 +0.180 C BRANCH 17 21 ATOM 18 N LIG 1 6.674 3.091 1.917 0.00 0.00 -0.328 N ATOM 19 H LIG 1 5.730 2.725 1.996 0.00 0.00 +0.145 HD ATOM 20 H LIG 1 7.280 3.046 2.723 0.00 0.00 +0.145 HD ATOM 21 C LIG 1 7.265 2.998 0.686 0.00 0.00 +0.225 C ATOM 22 O LIG 1 8.482 3.064 0.553 0.00 0.00 -0.275 OA ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 10 14 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 4 23 ATOM 23 N LIG 1 -2.981 -0.939 -0.378 0.00 0.00 -0.305 N BRANCH 23 24 ATOM 24 C LIG 1 -3.233 0.511 -0.306 0.00 0.00 +0.075 C ATOM 25 C LIG 1 -4.451 1.160 -0.913 0.00 0.00 +0.024 C ATOM 26 C LIG 1 -3.107 1.397 -1.521 0.00 0.00 +0.024 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 -4.095 -1.879 -0.225 0.00 0.00 +0.142 C BRANCH 27 28 ATOM 28 C LIG 1 -4.914 -1.591 1.021 0.00 0.00 -0.030 A ATOM 29 C LIG 1 -6.286 -1.320 0.932 0.00 0.00 +0.005 A ATOM 30 C LIG 1 -7.035 -1.070 2.084 0.00 0.00 +0.009 A ATOM 31 C LIG 1 -6.432 -1.096 3.349 0.00 0.00 +0.017 A ATOM 32 C LIG 1 -5.061 -1.369 3.439 0.00 0.00 +0.009 A ATOM 33 C LIG 1 -4.312 -1.619 2.288 0.00 0.00 +0.005 A BRANCH 31 34 ATOM 34 C LIG 1 -7.235 -0.788 4.585 0.00 0.00 +0.372 C ATOM 35 F LIG 1 -6.746 -1.384 5.709 0.00 0.00 -0.204 F ATOM 36 F LIG 1 -8.534 -1.188 4.491 0.00 0.00 -0.204 F ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 4 23 TORSDOF 10