REMARK Name = BDB052687 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.440 -1.176 1.327 0.00 0.00 +0.163 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.287 -0.895 -0.293 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.666 -0.505 0.876 0.00 0.00 -0.302 N ATOM 4 H LIG 1 1.715 0.484 1.103 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 1.974 -1.915 -0.907 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.413 0.045 -0.775 0.00 0.00 +0.162 C BRANCH 6 8 ATOM 7 C LIG 1 5.529 -0.686 -1.830 0.00 0.00 +0.401 C ATOM 8 N LIG 1 4.173 -0.673 -1.786 0.00 0.00 -0.270 N ATOM 9 H LIG 1 3.697 -1.402 -2.307 0.00 0.00 +0.153 HD ATOM 10 O LIG 1 6.257 0.006 -1.135 0.00 0.00 -0.226 OA BRANCH 7 11 ATOM 11 O LIG 1 5.926 -1.583 -2.760 0.00 0.00 -0.445 OA BRANCH 11 13 ATOM 12 C LIG 1 7.362 -2.873 -4.126 0.00 0.00 +0.055 C ATOM 13 C LIG 1 7.335 -1.807 -3.021 0.00 0.00 +0.107 C ATOM 14 C LIG 1 8.013 -0.538 -3.549 0.00 0.00 +0.055 C ATOM 15 C LIG 1 8.048 -2.366 -1.784 0.00 0.00 +0.055 C ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 16 ATOM 16 C LIG 1 2.831 1.353 -1.325 0.00 0.00 +0.033 C BRANCH 16 17 ATOM 17 C LIG 1 3.920 2.363 -1.707 0.00 0.00 +0.026 C BRANCH 17 18 ATOM 18 C LIG 1 3.346 3.728 -2.079 0.00 0.00 +0.145 C BRANCH 18 19 ATOM 19 N LIG 1 2.726 4.354 -0.914 0.00 0.00 -0.253 NA ATOM 20 C LIG 1 3.428 5.080 -0.132 0.00 0.00 +0.188 C BRANCH 20 21 ATOM 21 N LIG 1 2.844 5.681 0.926 0.00 0.00 -0.370 N ATOM 22 H LIG 1 1.835 5.582 0.852 0.00 0.00 +0.159 HD ATOM 23 H LIG 1 3.096 6.659 0.993 0.00 0.00 +0.159 HD ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 N LIG 1 4.744 5.384 -0.165 0.00 0.00 -0.370 N ATOM 25 H LIG 1 5.295 4.774 -0.755 0.00 0.00 +0.159 HD ATOM 26 H LIG 1 5.146 5.431 0.765 0.00 0.00 +0.159 HD ENDBRANCH 20 24 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 27 ATOM 27 C LIG 1 -0.743 -0.365 0.756 0.00 0.00 +0.234 C ATOM 28 N LIG 1 -1.892 -1.085 0.509 0.00 0.00 -0.302 N ATOM 29 H LIG 1 -2.028 -1.946 1.035 0.00 0.00 +0.150 HD ATOM 30 O LIG 1 -0.655 0.844 0.538 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 -3.107 -0.428 0.017 0.00 0.00 +0.163 C BRANCH 31 32 ATOM 32 C LIG 1 -4.015 -0.120 1.233 0.00 0.00 +0.236 C ATOM 33 N LIG 1 -4.489 1.176 1.405 0.00 0.00 -0.300 N ATOM 34 C LIG 1 -5.477 1.436 2.450 0.00 0.00 +0.108 C ATOM 35 C LIG 1 -6.556 2.392 1.951 0.00 0.00 +0.019 C ATOM 36 C LIG 1 -5.981 3.717 1.448 0.00 0.00 +0.003 C ATOM 37 C LIG 1 -4.476 3.659 1.199 0.00 0.00 +0.019 C ATOM 38 C LIG 1 -4.047 2.320 0.607 0.00 0.00 +0.108 C ATOM 39 O LIG 1 -4.326 -1.030 2.013 0.00 0.00 -0.274 OA ENDBRANCH 31 32 BRANCH 31 40 ATOM 40 C LIG 1 -3.860 -1.361 -0.946 0.00 0.00 +0.067 C BRANCH 40 41 ATOM 41 C LIG 1 -4.978 -0.659 -1.682 0.00 0.00 -0.045 A ATOM 42 C LIG 1 -4.706 0.090 -2.835 0.00 0.00 +0.004 A ATOM 43 C LIG 1 -5.732 0.770 -3.493 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -7.036 0.708 -3.005 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -7.316 -0.034 -1.860 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -6.292 -0.716 -1.200 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 31 40 ENDBRANCH 28 31 ENDBRANCH 1 27 BRANCH 1 47 ATOM 47 C LIG 1 0.390 -1.218 2.859 0.00 0.00 +0.069 C BRANCH 47 48 ATOM 48 C LIG 1 -0.710 -2.083 3.386 0.00 0.00 -0.020 A ATOM 49 C LIG 1 -0.765 -3.514 3.369 0.00 0.00 +0.003 A ATOM 50 C LIG 1 -2.005 -3.889 3.888 0.00 0.00 +0.047 A ATOM 51 C LIG 1 -2.408 -5.225 3.996 0.00 0.00 +0.026 A ATOM 52 C LIG 1 -1.514 -6.209 3.564 0.00 0.00 +0.002 A ATOM 53 C LIG 1 -0.269 -5.867 3.042 0.00 0.00 +0.001 A ATOM 54 N LIG 1 -2.672 -2.733 4.219 0.00 0.00 -0.360 N ATOM 55 H LIG 1 -3.617 -2.693 4.575 0.00 0.00 +0.165 HD ATOM 56 C LIG 1 0.117 -4.526 2.937 0.00 0.00 +0.010 A ATOM 57 C LIG 1 -1.889 -1.643 3.950 0.00 0.00 +0.087 A ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 18