REMARK Name = BDB050559 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.690 -0.917 -1.378 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.282 -0.318 -0.337 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.096 0.699 -0.791 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -1.270 0.723 -1.787 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -0.316 -0.725 0.827 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.193 1.165 0.052 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LIG 1 -3.396 0.214 -0.119 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -4.268 0.202 0.947 0.00 0.00 -0.307 N ATOM 9 H LIG 1 -3.952 0.576 1.833 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -3.579 -0.434 -1.148 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -5.377 -0.741 1.006 0.00 0.00 +0.103 C ATOM 12 C LIG 1 -6.435 -0.254 1.985 0.00 0.00 -0.024 A ATOM 13 C LIG 1 -7.033 -1.123 2.918 0.00 0.00 -0.042 A ATOM 14 C LIG 1 -8.005 -0.629 3.803 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -8.413 0.703 3.741 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -7.857 1.556 2.795 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -6.634 -2.574 3.018 0.00 0.00 +0.035 C ATOM 18 C LIG 1 -5.957 -3.086 1.752 0.00 0.00 +0.007 C ATOM 19 C LIG 1 -6.879 1.081 1.920 0.00 0.00 +0.006 A ATOM 20 C LIG 1 -4.835 -2.141 1.345 0.00 0.00 +0.027 C ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 21 ATOM 21 C LIG 1 -2.583 2.621 -0.247 0.00 0.00 +0.032 C BRANCH 21 22 ATOM 22 C LIG 1 -3.058 2.869 -1.687 0.00 0.00 +0.003 C BRANCH 22 23 ATOM 23 C LIG 1 -3.597 4.287 -1.913 0.00 0.00 +0.015 C BRANCH 23 24 ATOM 24 C LIG 1 -2.605 5.428 -1.668 0.00 0.00 +0.077 C BRANCH 24 25 ATOM 25 N LIG 1 -1.429 5.359 -2.524 0.00 0.00 -0.330 NA ATOM 26 H LIG 1 -0.886 4.523 -2.318 0.00 0.00 +0.118 HD ATOM 27 H LIG 1 -1.713 5.285 -3.500 0.00 0.00 +0.118 HD ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 6 21 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 29 ATOM 28 C LIG 1 3.070 -1.553 -0.991 0.00 0.00 +0.234 C ATOM 29 N LIG 1 1.754 -1.556 -0.600 0.00 0.00 -0.302 N ATOM 30 H LIG 1 1.482 -1.922 0.308 0.00 0.00 +0.150 HD ATOM 31 O LIG 1 3.439 -1.073 -2.063 0.00 0.00 -0.274 OA BRANCH 28 32 ATOM 32 C LIG 1 4.049 -2.227 -0.007 0.00 0.00 +0.163 C BRANCH 32 34 ATOM 33 C LIG 1 6.353 -3.129 -0.231 0.00 0.00 +0.213 C ATOM 34 N LIG 1 5.367 -2.266 -0.634 0.00 0.00 -0.304 N ATOM 35 H LIG 1 5.518 -1.627 -1.411 0.00 0.00 +0.149 HD ATOM 36 O LIG 1 6.204 -3.926 0.689 0.00 0.00 -0.276 OA BRANCH 33 38 ATOM 37 C LIG 1 8.722 -3.923 -0.548 0.00 0.00 +0.013 C ATOM 38 C LIG 1 7.628 -2.991 -1.036 0.00 0.00 +0.092 C ENDBRANCH 33 38 ENDBRANCH 32 34 BRANCH 32 39 ATOM 39 C LIG 1 4.059 -1.558 1.382 0.00 0.00 +0.067 C BRANCH 39 40 ATOM 40 C LIG 1 4.475 -0.103 1.384 0.00 0.00 -0.045 A ATOM 41 C LIG 1 5.831 0.246 1.467 0.00 0.00 +0.012 A ATOM 42 C LIG 1 6.240 1.590 1.453 0.00 0.00 -0.018 A ATOM 43 C LIG 1 5.265 2.607 1.356 0.00 0.00 -0.018 A ATOM 44 C LIG 1 5.673 3.951 1.339 0.00 0.00 +0.008 A ATOM 45 C LIG 1 7.026 4.286 1.420 0.00 0.00 +0.001 A ATOM 46 C LIG 1 7.987 3.284 1.518 0.00 0.00 +0.001 A ATOM 47 C LIG 1 3.909 2.253 1.280 0.00 0.00 +0.009 A ATOM 48 C LIG 1 7.597 1.944 1.535 0.00 0.00 +0.008 A ATOM 49 C LIG 1 3.518 0.913 1.297 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 32 39 ENDBRANCH 28 32 ENDBRANCH 1 29 BRANCH 1 50 ATOM 50 C LIG 1 0.058 -1.936 -2.360 0.00 0.00 +0.015 C ATOM 51 C LIG 1 -0.749 -3.019 -1.631 0.00 0.00 +0.010 C BRANCH 50 52 ATOM 52 C LIG 1 -0.781 -1.248 -3.455 0.00 0.00 +0.002 C ATOM 53 C LIG 1 -1.071 -2.152 -4.647 0.00 0.00 +0.004 C ENDBRANCH 50 52 ENDBRANCH 1 50 TORSDOF 17