REMARK Name = BDB034060 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.367 -1.377 1.496 0.00 0.00 +0.162 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.282 -1.490 -0.339 0.00 0.00 +0.234 C ATOM 3 N LIG 1 0.996 -1.225 0.989 0.00 0.00 -0.302 N ATOM 4 H LIG 1 1.569 -0.524 1.447 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 0.458 -1.976 -1.117 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.696 -1.068 -0.783 0.00 0.00 +0.165 C BRANCH 6 8 ATOM 7 C LIG 1 3.688 -2.995 -1.969 0.00 0.00 +0.214 C ATOM 8 N LIG 1 3.030 -1.782 -2.022 0.00 0.00 -0.304 N ATOM 9 H LIG 1 2.359 -1.674 -2.778 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 4.168 -3.463 -0.942 0.00 0.00 -0.276 OA BRANCH 7 11 ATOM 11 C LIG 1 3.811 -3.661 -3.329 0.00 0.00 +0.095 C BRANCH 11 13 ATOM 12 C LIG 1 2.876 -5.959 -2.826 0.00 0.00 +0.004 C ATOM 13 C LIG 1 4.098 -5.156 -3.245 0.00 0.00 +0.006 C ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 14 ATOM 14 C LIG 1 2.729 0.451 -0.992 0.00 0.00 +0.094 C BRANCH 14 15 ATOM 15 C LIG 1 4.090 0.994 -0.681 0.00 0.00 +0.082 A ATOM 16 S LIG 1 5.218 1.319 -1.934 0.00 0.00 -0.072 S ATOM 17 C LIG 1 6.364 1.852 -0.764 0.00 0.00 +0.039 A ATOM 18 C LIG 1 5.800 1.737 0.507 0.00 0.00 +0.078 A ATOM 19 C LIG 1 6.567 2.121 1.623 0.00 0.00 +0.029 A ATOM 20 C LIG 1 7.867 2.613 1.442 0.00 0.00 +0.006 A ATOM 21 C LIG 1 8.428 2.729 0.166 0.00 0.00 -0.044 A ATOM 22 C LIG 1 7.669 2.343 -0.956 0.00 0.00 +0.021 A ATOM 23 N LIG 1 4.502 1.251 0.542 0.00 0.00 -0.244 NA BRANCH 21 24 ATOM 24 C LIG 1 9.830 3.290 -0.039 0.00 0.00 +0.013 C ATOM 25 C LIG 1 9.871 4.787 0.293 0.00 0.00 +0.012 C ATOM 26 C LIG 1 10.889 2.525 0.762 0.00 0.00 +0.012 C ENDBRANCH 21 24 ENDBRANCH 14 15 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 27 ATOM 27 C LIG 1 -1.121 -0.100 1.057 0.00 0.00 +0.234 C ATOM 28 N LIG 1 -2.475 -0.257 0.905 0.00 0.00 -0.302 N ATOM 29 H LIG 1 -2.899 -1.175 1.004 0.00 0.00 +0.150 HD ATOM 30 O LIG 1 -0.555 0.971 0.845 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 -3.314 0.773 0.302 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 C LIG 1 -4.787 0.440 0.613 0.00 0.00 +0.234 C ATOM 33 N LIG 1 -5.656 1.496 0.467 0.00 0.00 -0.302 N ATOM 34 H LIG 1 -5.377 2.249 -0.157 0.00 0.00 +0.150 HD ATOM 35 O LIG 1 -5.146 -0.679 0.981 0.00 0.00 -0.274 OA BRANCH 33 36 ATOM 36 C LIG 1 -7.104 1.333 0.637 0.00 0.00 +0.159 C BRANCH 36 37 ATOM 37 C LIG 1 -7.701 1.210 -0.779 0.00 0.00 +0.231 C ATOM 38 O LIG 1 -7.182 1.721 -1.770 0.00 0.00 -0.274 OA ATOM 39 N LIG 1 -8.899 0.552 -0.871 0.00 0.00 -0.328 N ATOM 40 H LIG 1 -9.262 0.415 -1.807 0.00 0.00 +0.145 HD ATOM 41 H LIG 1 -9.167 -0.134 -0.179 0.00 0.00 +0.145 HD ENDBRANCH 36 37 BRANCH 36 42 ATOM 42 C LIG 1 -7.662 2.563 1.373 0.00 0.00 +0.034 C BRANCH 42 43 ATOM 43 C LIG 1 -9.119 2.460 1.869 0.00 0.00 -0.015 C ATOM 44 C LIG 1 -9.313 1.335 2.888 0.00 0.00 +0.007 C ATOM 45 C LIG 1 -9.541 3.796 2.496 0.00 0.00 +0.007 C ENDBRANCH 42 43 ENDBRANCH 36 42 ENDBRANCH 33 36 ENDBRANCH 31 32 BRANCH 31 46 ATOM 46 C LIG 1 -3.051 0.925 -1.206 0.00 0.00 +0.032 C BRANCH 46 47 ATOM 47 C LIG 1 -3.199 -0.390 -1.986 0.00 0.00 +0.003 C BRANCH 47 48 ATOM 48 C LIG 1 -2.993 -0.225 -3.495 0.00 0.00 +0.015 C BRANCH 48 49 ATOM 49 C LIG 1 -1.578 0.174 -3.935 0.00 0.00 +0.077 C BRANCH 49 50 ATOM 50 N LIG 1 -0.563 -0.824 -3.627 0.00 0.00 -0.330 NA ATOM 51 H LIG 1 -0.451 -0.934 -2.610 0.00 0.00 +0.118 HD ATOM 52 H LIG 1 -0.890 -1.743 -3.933 0.00 0.00 +0.118 HD ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 31 46 ENDBRANCH 28 31 ENDBRANCH 1 27 BRANCH 1 53 ATOM 53 C LIG 1 -0.371 -1.561 3.032 0.00 0.00 +0.015 C ATOM 54 C LIG 1 -1.785 -1.804 3.580 0.00 0.00 +0.010 C BRANCH 53 55 ATOM 55 C LIG 1 0.589 -2.682 3.506 0.00 0.00 +0.002 C ATOM 56 C LIG 1 0.307 -4.060 2.923 0.00 0.00 +0.004 C ENDBRANCH 53 55 ENDBRANCH 1 53 TORSDOF 22