REMARK Name = BDB061930 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.916 -0.716 0.247 0.00 0.00 +0.190 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.905 -1.423 1.581 0.00 0.00 -0.011 A ATOM 3 C LIG 1 1.137 -2.778 1.747 0.00 0.00 +0.051 A ATOM 4 S LIG 1 1.032 -3.279 3.377 0.00 0.00 -0.105 S ATOM 5 C LIG 1 0.708 -1.687 3.904 0.00 0.00 +0.045 A ATOM 6 C LIG 1 0.673 -0.794 2.856 0.00 0.00 +0.013 A ENDBRANCH 1 2 BRANCH 1 9 ATOM 7 N LIG 1 -1.512 -0.420 -0.051 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -1.538 -1.433 -0.044 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -0.303 0.228 0.127 0.00 0.00 +0.239 C ATOM 10 O LIG 1 -0.209 1.449 0.228 0.00 0.00 -0.273 OA BRANCH 7 11 ATOM 11 C LIG 1 -2.788 0.317 -0.062 0.00 0.00 +0.159 C BRANCH 11 15 ATOM 12 C LIG 1 -3.345 -0.392 3.653 0.00 0.00 +0.128 C ATOM 13 N LIG 1 -2.999 -0.502 2.258 0.00 0.00 -0.317 N ATOM 14 H LIG 1 -2.205 -1.082 2.026 0.00 0.00 +0.148 HD ATOM 15 C LIG 1 -3.253 0.551 1.393 0.00 0.00 +0.233 C ATOM 16 O LIG 1 -3.912 1.534 1.724 0.00 0.00 -0.274 OA ENDBRANCH 11 15 BRANCH 11 17 ATOM 17 C LIG 1 -3.805 -0.500 -0.878 0.00 0.00 +0.035 C BRANCH 17 18 ATOM 18 C LIG 1 -5.160 0.146 -1.240 0.00 0.00 -0.009 C ATOM 19 C LIG 1 -6.224 -0.028 -0.145 0.00 0.00 +0.003 C ATOM 20 C LIG 1 -7.575 0.539 -0.582 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -7.459 1.995 -1.022 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -6.405 2.171 -2.112 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -5.050 1.613 -1.679 0.00 0.00 +0.003 C ENDBRANCH 17 18 ENDBRANCH 11 17 ENDBRANCH 7 11 ENDBRANCH 1 9 BRANCH 1 24 ATOM 24 N LIG 1 2.143 0.042 0.154 0.00 0.00 -0.299 N ATOM 25 H LIG 1 2.130 1.015 0.449 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.282 -0.460 -0.436 0.00 0.00 +0.232 C ATOM 27 O LIG 1 3.312 -1.600 -0.902 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 4.481 0.554 -0.429 0.00 0.00 +0.149 C ATOM 29 C LIG 1 5.889 0.003 -0.073 0.00 0.00 +0.059 C ATOM 30 C LIG 1 6.026 1.304 0.751 0.00 0.00 +0.091 C ATOM 31 N LIG 1 4.548 1.384 0.830 0.00 0.00 -0.305 NA ATOM 32 H LIG 1 4.177 0.885 1.642 0.00 0.00 +0.123 HD BRANCH 29 33 ATOM 33 C LIG 1 6.910 -0.305 -1.251 0.00 0.00 -0.041 A ATOM 34 C LIG 1 7.398 -1.611 -1.465 0.00 0.00 +0.004 A ATOM 35 C LIG 1 8.293 -1.913 -2.495 0.00 0.00 +0.000 A ATOM 36 C LIG 1 8.729 -0.911 -3.353 0.00 0.00 +0.000 A ATOM 37 C LIG 1 8.268 0.389 -3.179 0.00 0.00 +0.000 A ATOM 38 C LIG 1 7.372 0.682 -2.146 0.00 0.00 +0.004 A ENDBRANCH 29 33 ENDBRANCH 26 28 ENDBRANCH 1 24 TORSDOF 9