REMARK Name = BDB025129 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.605 1.313 -0.238 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.683 0.250 -0.252 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.196 -1.134 -0.167 0.00 0.00 +0.082 C ATOM 4 C LIG 1 5.393 -1.558 1.294 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.334 -2.114 -0.957 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.911 -2.098 -0.449 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.384 -0.695 -0.355 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.983 -0.491 -0.336 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -0.016 -1.425 -0.397 0.00 0.00 -0.230 NA ATOM 10 C LIG 1 -1.165 -0.769 -0.376 0.00 0.00 +0.130 A ATOM 11 N LIG 1 -0.925 0.595 -0.249 0.00 0.00 -0.323 N ATOM 12 C LIG 1 0.448 0.781 -0.244 0.00 0.00 +0.069 A ATOM 13 C LIG 1 1.262 1.909 -0.161 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.652 1.704 -0.168 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.243 0.433 -0.261 0.00 0.00 +0.045 A ATOM 16 O LIG 1 5.359 2.506 -0.364 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.890 1.687 -0.111 0.00 0.00 +0.089 C ATOM 18 C LIG 1 -2.728 1.922 -1.381 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -4.159 2.379 -1.087 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -4.238 3.382 0.066 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -3.615 2.836 1.365 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -2.732 1.599 1.169 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 -3.594 4.697 -0.353 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -2.443 5.015 -0.098 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -4.416 5.486 -1.080 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -5.302 5.112 -1.243 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 7.877 1.914 -0.051 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.894 0.877 -0.070 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.527 -1.424 -0.434 0.00 0.00 +0.161 C BRANCH 29 30 ATOM 30 C LIG 1 -2.908 -2.256 0.790 0.00 0.00 -0.026 A ATOM 31 C LIG 1 -4.257 -2.302 1.194 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -4.655 -3.063 2.295 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -3.714 -3.797 3.010 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -2.377 -3.773 2.622 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -1.978 -3.014 1.520 0.00 0.00 +0.005 A ENDBRANCH 29 30 BRANCH 29 36 ATOM 36 S LIG 1 -2.882 -2.354 -1.981 0.00 0.00 -0.031 S ATOM 37 O LIG 1 -2.998 -1.283 -3.244 0.00 0.00 -0.161 OA ATOM 38 C LIG 1 -1.370 -3.309 -2.163 0.00 0.00 +0.107 C ENDBRANCH 29 36 ENDBRANCH 10 29 TORSDOF 7