REMARK Name = BDB007729 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.226 -1.484 1.260 0.00 0.00 +0.263 C ATOM 2 N LIG 1 -1.123 -1.209 2.268 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.392 -0.230 2.356 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.041 -2.615 0.817 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 1.983 0.677 -0.798 0.00 0.00 +0.123 A ATOM 6 N LIG 1 1.680 1.892 -0.318 0.00 0.00 -0.221 NA ATOM 7 C LIG 1 0.773 1.950 0.669 0.00 0.00 +0.224 A ATOM 8 N LIG 1 0.143 0.910 1.218 0.00 0.00 -0.231 NA ATOM 9 C LIG 1 0.477 -0.292 0.692 0.00 0.00 +0.130 A ATOM 10 C LIG 1 1.391 -0.467 -0.323 0.00 0.00 +0.076 A BRANCH 5 11 ATOM 11 N LIG 1 2.918 0.663 -1.831 0.00 0.00 -0.325 N ATOM 12 H LIG 1 3.161 1.645 -1.978 0.00 0.00 +0.148 HD BRANCH 11 15 ATOM 13 N LIG 1 6.374 -0.197 -0.823 0.00 0.00 -0.180 NA ATOM 14 C LIG 1 5.022 0.343 -0.481 0.00 0.00 +0.131 C ATOM 15 C LIG 1 4.101 -0.167 -1.601 0.00 0.00 +0.089 C ATOM 16 C LIG 1 5.029 -0.103 -2.806 0.00 0.00 +0.040 C ATOM 17 C LIG 1 6.346 -0.620 -2.251 0.00 0.00 +0.111 C BRANCH 13 19 ATOM 18 C LIG 1 9.039 -0.346 -0.429 0.00 0.00 +0.215 C ATOM 19 S LIG 1 7.663 0.780 -0.321 0.00 0.00 +0.029 S ATOM 20 O LIG 1 7.449 1.093 1.075 0.00 0.00 -0.158 OA ATOM 21 O LIG 1 7.827 1.825 -1.308 0.00 0.00 -0.158 OA ENDBRANCH 13 19 ENDBRANCH 11 15 ENDBRANCH 5 11 ENDBRANCH 1 9 BRANCH 2 22 ATOM 22 C LIG 1 -2.063 -2.200 2.757 0.00 0.00 +0.137 C BRANCH 22 23 ATOM 23 C LIG 1 -3.282 -2.410 1.835 0.00 0.00 +0.145 C BRANCH 23 24 ATOM 24 O LIG 1 -2.909 -2.770 0.500 0.00 0.00 -0.389 OA ATOM 25 H LIG 1 -1.971 -3.053 0.522 0.00 0.00 +0.210 HD ENDBRANCH 23 24 BRANCH 23 26 ATOM 26 C LIG 1 -4.282 -1.222 1.840 0.00 0.00 +0.117 C BRANCH 26 27 ATOM 27 N LIG 1 -3.703 0.119 1.601 0.00 0.00 -0.295 NA ATOM 28 C LIG 1 -3.403 0.358 0.172 0.00 0.00 +0.120 C ATOM 29 C LIG 1 -4.602 0.680 -0.696 0.00 0.00 -0.030 A ATOM 30 C LIG 1 -5.791 1.182 -0.136 0.00 0.00 -0.042 A ATOM 31 C LIG 1 -6.869 1.509 -0.969 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -6.762 1.360 -2.351 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -5.581 0.879 -2.911 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -5.929 1.302 1.360 0.00 0.00 +0.051 C ATOM 35 C LIG 1 -4.505 0.543 -2.089 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -4.581 1.199 2.087 0.00 0.00 +0.089 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 22 23 ENDBRANCH 2 22 TORSDOF 9