REMARK Name = BDB056776 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.770 0.676 -0.442 0.00 0.00 +0.131 A ATOM 2 C LIG 1 -2.580 0.986 0.230 0.00 0.00 +0.074 A ATOM 3 C LIG 1 -1.451 0.221 -0.090 0.00 0.00 +0.072 A ATOM 4 C LIG 1 -1.480 -0.792 -1.044 0.00 0.00 +0.090 A ATOM 5 N LIG 1 -0.250 -1.382 -1.172 0.00 0.00 -0.229 NA ATOM 6 C LIG 1 0.548 -0.745 -0.334 0.00 0.00 +0.148 A ATOM 7 C LIG 1 -2.675 -1.072 -1.723 0.00 0.00 +0.033 A ATOM 8 N LIG 1 -0.150 0.223 0.358 0.00 0.00 -0.328 N ATOM 9 C LIG 1 0.388 1.100 1.372 0.00 0.00 +0.150 C ATOM 10 C LIG 1 -3.819 -0.323 -1.418 0.00 0.00 +0.048 A ENDROOT BRANCH 1 11 ATOM 11 O LIG 1 -4.865 1.457 -0.138 0.00 0.00 -0.456 OA BRANCH 11 18 ATOM 12 C LIG 1 -7.447 -2.073 2.149 0.00 0.00 +0.046 C ATOM 13 C LIG 1 -7.392 -0.897 1.212 0.00 0.00 -0.026 A ATOM 14 C LIG 1 -8.552 -0.398 0.579 0.00 0.00 +0.031 A ATOM 15 C LIG 1 -8.459 0.776 -0.201 0.00 0.00 -0.026 A ATOM 16 C LIG 1 -9.678 1.423 -0.804 0.00 0.00 +0.046 C ATOM 17 C LIG 1 -7.203 1.358 -0.438 0.00 0.00 +0.051 A ATOM 18 C LIG 1 -6.052 0.808 0.117 0.00 0.00 +0.129 A ATOM 19 C LIG 1 -6.146 -0.297 0.961 0.00 0.00 +0.051 A BRANCH 14 20 ATOM 20 N LIG 1 -9.815 -0.932 0.900 0.00 0.00 -0.358 N ATOM 21 H LIG 1 -9.789 -1.911 1.167 0.00 0.00 +0.142 HD ATOM 22 H LIG 1 -10.524 -0.759 0.196 0.00 0.00 +0.142 HD ENDBRANCH 14 20 ENDBRANCH 11 18 ENDBRANCH 1 11 BRANCH 6 23 ATOM 23 C LIG 1 2.000 -1.045 -0.128 0.00 0.00 +0.303 C BRANCH 23 24 ATOM 24 O LIG 1 2.716 0.179 -0.282 0.00 0.00 -0.484 OA BRANCH 24 25 ATOM 25 C LIG 1 4.068 0.136 -0.080 0.00 0.00 +0.121 A ATOM 26 C LIG 1 4.713 1.369 -0.197 0.00 0.00 +0.046 A ATOM 27 C LIG 1 6.093 1.473 -0.011 0.00 0.00 +0.007 A ATOM 28 C LIG 1 6.851 0.337 0.296 0.00 0.00 -0.046 A ATOM 29 C LIG 1 6.202 -0.898 0.410 0.00 0.00 +0.007 A ATOM 30 C LIG 1 4.819 -0.999 0.222 0.00 0.00 +0.046 A BRANCH 28 31 ATOM 31 C LIG 1 8.347 0.446 0.482 0.00 0.00 +0.059 C BRANCH 31 32 ATOM 32 C LIG 1 9.122 0.494 -0.837 0.00 0.00 +0.146 C ATOM 33 C LIG 1 10.570 0.864 -0.590 0.00 0.00 +0.234 C ATOM 34 O LIG 1 10.947 1.800 0.103 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 11.431 0.032 -1.239 0.00 0.00 -0.246 N ATOM 36 H LIG 1 12.426 0.141 -1.129 0.00 0.00 +0.158 HD ATOM 37 C LIG 1 10.940 -1.108 -1.774 0.00 0.00 +0.279 C ATOM 38 O LIG 1 11.608 -2.025 -2.220 0.00 0.00 -0.263 OA ATOM 39 S LIG 1 9.199 -1.121 -1.692 0.00 0.00 -0.054 S ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 6 23 TORSDOF 8