REMARK Name = BDB051062 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.602 -1.239 -0.209 0.00 0.00 +0.231 C ATOM 2 N LIG 1 -1.871 -1.690 0.090 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -2.122 -1.666 1.076 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.280 -0.806 -1.315 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 0.380 -1.322 0.960 0.00 0.00 +0.200 C BRANCH 5 7 ATOM 6 C LIG 1 2.783 -1.019 1.364 0.00 0.00 +0.245 C ATOM 7 N LIG 1 1.712 -0.977 0.506 0.00 0.00 -0.303 N ATOM 8 H LIG 1 1.772 -0.507 -0.391 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 2.687 -1.385 2.531 0.00 0.00 -0.270 OA BRANCH 6 12 ATOM 10 C LIG 1 6.326 0.321 1.307 0.00 0.00 +0.043 A ATOM 11 C LIG 1 5.063 -0.115 1.736 0.00 0.00 +0.038 A ATOM 12 C LIG 1 4.095 -0.564 0.825 0.00 0.00 +0.039 A ATOM 13 C LIG 1 4.393 -0.592 -0.540 0.00 0.00 +0.013 A ATOM 14 C LIG 1 5.638 -0.152 -0.984 0.00 0.00 +0.003 A ATOM 15 C LIG 1 6.590 0.308 -0.067 0.00 0.00 +0.026 A BRANCH 10 16 ATOM 16 N LIG 1 7.230 0.805 2.276 0.00 0.00 -0.327 N ATOM 17 H LIG 1 7.153 0.297 3.148 0.00 0.00 +0.169 HD BRANCH 16 20 ATOM 18 N LIG 1 9.354 1.514 2.950 0.00 0.00 -0.269 NA ATOM 19 H LIG 1 9.171 0.842 3.696 0.00 0.00 +0.190 HD ATOM 20 C LIG 1 8.368 1.528 2.119 0.00 0.00 +0.192 C BRANCH 20 21 ATOM 21 N LIG 1 8.443 2.380 1.077 0.00 0.00 -0.370 N ATOM 22 H LIG 1 7.574 2.869 0.900 0.00 0.00 +0.159 HD ATOM 23 H LIG 1 9.219 3.021 1.207 0.00 0.00 +0.159 HD ENDBRANCH 20 21 ENDBRANCH 16 20 ENDBRANCH 10 16 ENDBRANCH 6 12 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 2 24 ATOM 24 C LIG 1 -2.990 -1.426 -0.826 0.00 0.00 +0.170 C BRANCH 24 25 ATOM 25 C LIG 1 -3.755 -0.214 -0.238 0.00 0.00 +0.238 C ATOM 26 N LIG 1 -4.587 0.408 -1.149 0.00 0.00 -0.284 N ATOM 27 H LIG 1 -4.628 0.001 -2.085 0.00 0.00 +0.155 HD ATOM 28 O LIG 1 -3.626 0.079 0.951 0.00 0.00 -0.273 OA BRANCH 26 29 ATOM 29 C LIG 1 -5.424 1.522 -0.937 0.00 0.00 +0.033 A ATOM 30 C LIG 1 -5.506 2.223 0.267 0.00 0.00 +0.023 A ATOM 31 C LIG 1 -6.365 3.320 0.389 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -7.148 3.725 -0.690 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -7.072 3.033 -1.895 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -6.213 1.938 -2.018 0.00 0.00 +0.023 A ENDBRANCH 26 29 ENDBRANCH 24 25 BRANCH 24 35 ATOM 35 C LIG 1 -3.906 -2.646 -0.900 0.00 0.00 +0.152 C BRANCH 35 36 ATOM 36 C LIG 1 -4.723 -2.622 -2.158 0.00 0.00 +0.307 C ATOM 37 O LIG 1 -4.867 -1.674 -2.914 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -5.348 -3.792 -2.383 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 -5.856 -3.666 -3.212 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 24 35 ENDBRANCH 2 24 TORSDOF 12