REMARK Name = BDB042859 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.981 -2.400 -1.447 0.00 0.00 +0.280 A ATOM 2 C LIG 1 0.884 -1.603 -1.810 0.00 0.00 +0.187 A ATOM 3 N LIG 1 0.433 -1.668 -3.084 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 1.056 -2.529 -3.905 0.00 0.00 +0.247 A ATOM 5 N LIG 1 2.073 -3.344 -3.572 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 2.548 -3.278 -2.316 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 0.234 -0.722 -0.949 0.00 0.00 -0.310 N ATOM 8 C LIG 1 -0.868 0.090 -1.487 0.00 0.00 +0.116 C ATOM 9 C LIG 1 -1.792 0.336 -0.296 0.00 0.00 +0.013 C ATOM 10 C LIG 1 -2.629 1.635 -0.291 0.00 0.00 +0.094 C ATOM 11 N LIG 1 -3.753 0.846 0.294 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 -3.178 -0.362 -0.368 0.00 0.00 +0.094 C ATOM 13 C LIG 1 -0.956 0.014 0.939 0.00 0.00 +0.030 C ATOM 14 C LIG 1 -0.043 -1.102 0.434 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 -5.065 1.233 -0.298 0.00 0.00 +0.060 C BRANCH 15 16 ATOM 16 C LIG 1 -5.425 2.681 0.179 0.00 0.00 +0.000 C ATOM 17 C LIG 1 -6.442 3.388 -0.724 0.00 0.00 +0.009 C ATOM 18 C LIG 1 -5.852 2.767 1.647 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 -6.089 0.131 0.101 0.00 0.00 +0.034 C BRANCH 19 20 ATOM 20 C LIG 1 -7.494 0.304 -0.472 0.00 0.00 +0.079 C BRANCH 20 21 ATOM 21 N LIG 1 -8.301 -0.898 -0.271 0.00 0.00 -0.330 NA ATOM 22 H LIG 1 -8.340 -1.118 0.725 0.00 0.00 +0.118 HD ATOM 23 H LIG 1 -7.846 -1.696 -0.712 0.00 0.00 +0.118 HD ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 24 ATOM 24 O LIG 1 2.505 -2.307 -0.164 0.00 0.00 -0.434 OA BRANCH 24 26 ATOM 25 C LIG 1 4.879 -1.871 -0.141 0.00 0.00 +0.082 A ATOM 26 C LIG 1 3.796 -2.748 -0.010 0.00 0.00 +0.143 A ATOM 27 C LIG 1 4.018 -4.077 0.360 0.00 0.00 +0.050 A ATOM 28 C LIG 1 5.323 -4.534 0.545 0.00 0.00 +0.042 A ATOM 29 C LIG 1 6.393 -3.659 0.370 0.00 0.00 +0.124 A ATOM 30 F LIG 1 7.642 -4.106 0.551 0.00 0.00 -0.205 F ATOM 31 C LIG 1 6.188 -2.329 0.027 0.00 0.00 +0.055 A BRANCH 25 33 ATOM 32 N LIG 1 4.750 0.508 0.527 0.00 0.00 -0.295 N ATOM 33 C LIG 1 4.669 -0.457 -0.485 0.00 0.00 +0.250 C ATOM 34 O LIG 1 4.466 -0.195 -1.668 0.00 0.00 -0.270 OA BRANCH 32 35 ATOM 35 C LIG 1 4.859 0.198 1.970 0.00 0.00 +0.070 C ATOM 36 C LIG 1 3.502 0.314 2.664 0.00 0.00 +0.028 C ATOM 37 C LIG 1 5.918 1.042 2.679 0.00 0.00 +0.028 C ENDBRANCH 32 35 BRANCH 32 39 ATOM 38 C LIG 1 5.774 2.534 -0.473 0.00 0.00 +0.024 C ATOM 39 C LIG 1 4.523 1.898 0.116 0.00 0.00 +0.105 C ENDBRANCH 32 39 ENDBRANCH 25 33 ENDBRANCH 24 26 ENDBRANCH 1 24 TORSDOF 11