REMARK Name = BDB025544 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.611 -1.500 0.068 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -0.818 -1.326 -0.167 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.504 -0.319 0.482 0.00 0.00 +0.241 C ATOM 4 O LIG 1 -0.919 0.375 1.320 0.00 0.00 -0.273 OA ATOM 5 C LIG 1 -1.300 -2.258 -1.176 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -0.066 -3.049 -1.622 0.00 0.00 +0.134 C ATOM 7 C LIG 1 0.906 -2.902 -0.450 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 2.672 -0.204 -0.221 0.00 0.00 -0.307 N ATOM 9 H LIG 1 2.878 -0.500 0.724 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 1.416 -0.454 -0.731 0.00 0.00 +0.234 C ATOM 11 O LIG 1 1.001 0.052 -1.772 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 3.546 0.797 -0.808 0.00 0.00 +0.100 C ATOM 13 C LIG 1 3.083 2.216 -0.463 0.00 0.00 +0.033 C BRANCH 12 17 ATOM 14 C LIG 1 7.641 -0.075 0.369 0.00 0.00 -0.010 A ATOM 15 C LIG 1 6.773 0.565 1.262 0.00 0.00 +0.009 A ATOM 16 C LIG 1 5.455 0.854 0.893 0.00 0.00 +0.006 A ATOM 17 C LIG 1 4.978 0.519 -0.384 0.00 0.00 -0.027 A ATOM 18 C LIG 1 5.848 -0.134 -1.270 0.00 0.00 +0.006 A ATOM 19 C LIG 1 7.165 -0.422 -0.901 0.00 0.00 +0.009 A BRANCH 14 22 ATOM 20 C LIG 1 9.957 1.983 1.284 0.00 0.00 +0.067 C ATOM 21 C LIG 1 10.032 0.502 1.171 0.00 0.00 +0.053 A ATOM 22 C LIG 1 9.021 -0.358 0.760 0.00 0.00 +0.042 A ATOM 23 S LIG 1 9.600 -1.977 0.782 0.00 0.00 -0.075 S ATOM 24 C LIG 1 11.119 -1.414 1.331 0.00 0.00 +0.156 A ATOM 25 N LIG 1 11.230 -0.117 1.500 0.00 0.00 -0.252 NA ENDBRANCH 14 22 ENDBRANCH 12 17 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 26 ATOM 26 O LIG 1 -0.357 -4.415 -1.876 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 -0.678 -4.823 -1.052 0.00 0.00 +0.210 HD ENDBRANCH 6 26 BRANCH 3 28 ATOM 28 C LIG 1 -2.975 -0.077 0.102 0.00 0.00 +0.198 C BRANCH 28 29 ATOM 29 C LIG 1 -3.480 1.321 0.579 0.00 0.00 +0.029 C ATOM 30 C LIG 1 -5.005 1.558 0.354 0.00 0.00 -0.005 C ATOM 31 C LIG 1 -5.331 1.663 -1.148 0.00 0.00 +0.007 C ATOM 32 C LIG 1 -4.560 2.833 -1.780 0.00 0.00 -0.010 C ATOM 33 C LIG 1 -4.966 4.141 -1.080 0.00 0.00 +0.007 C ATOM 34 C LIG 1 -4.639 4.058 0.420 0.00 0.00 -0.010 C ATOM 35 C LIG 1 -3.131 3.821 0.597 0.00 0.00 +0.007 C ATOM 36 C LIG 1 -3.051 2.611 -1.591 0.00 0.00 +0.007 C ATOM 37 C LIG 1 -5.410 2.881 1.038 0.00 0.00 +0.007 C ATOM 38 C LIG 1 -2.713 2.505 -0.091 0.00 0.00 -0.005 C ENDBRANCH 28 29 BRANCH 28 39 ATOM 39 N LIG 1 -3.793 -1.163 0.629 0.00 0.00 -0.239 N ATOM 40 N LIG 1 -3.762 -1.499 1.932 0.00 0.00 -0.065 NA ATOM 41 N LIG 1 -4.604 -2.511 2.105 0.00 0.00 -0.134 NA ATOM 42 C LIG 1 -5.165 -2.797 0.898 0.00 0.00 +0.086 A ATOM 43 C LIG 1 -4.672 -1.950 -0.062 0.00 0.00 +0.134 A BRANCH 42 44 ATOM 44 C LIG 1 -6.210 -3.906 0.653 0.00 0.00 +0.041 C ATOM 45 C LIG 1 -5.765 -5.195 0.009 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -6.142 -5.174 1.463 0.00 0.00 +0.010 C ENDBRANCH 42 44 ENDBRANCH 28 39 ENDBRANCH 3 28 TORSDOF 9