REMARK Name = BDB056351 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.139 -0.392 1.243 0.00 0.00 +0.180 C ATOM 2 C LIG 1 -0.256 1.024 1.691 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -1.503 1.052 2.600 0.00 0.00 +0.031 C ATOM 4 N LIG 1 -0.371 2.026 0.620 0.00 0.00 -0.263 N ATOM 5 C LIG 1 -0.295 3.407 0.962 0.00 0.00 +0.241 C ATOM 6 O LIG 1 -0.871 4.281 0.314 0.00 0.00 -0.273 OA ATOM 7 C LIG 1 -0.688 1.642 -0.750 0.00 0.00 +0.058 A ATOM 8 C LIG 1 -1.339 0.450 -1.185 0.00 0.00 +0.058 A ATOM 9 C LIG 1 -1.595 0.316 -2.577 0.00 0.00 +0.025 A ATOM 10 C LIG 1 -1.200 1.258 -3.525 0.00 0.00 +0.002 A ATOM 11 C LIG 1 -0.517 2.378 -3.113 0.00 0.00 +0.002 A ATOM 12 N LIG 1 -1.761 -0.651 -0.352 0.00 0.00 -0.262 N ATOM 13 C LIG 1 -0.264 2.555 -1.755 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -1.135 -1.080 0.810 0.00 0.00 +0.242 C ATOM 15 O LIG 1 -1.615 -1.964 1.529 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 17 ATOM 16 C LIG 1 2.441 0.055 0.403 0.00 0.00 +0.230 C ATOM 17 N LIG 1 1.190 -0.485 0.226 0.00 0.00 -0.301 N ATOM 18 H LIG 1 0.971 -0.974 -0.636 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 2.727 0.708 1.407 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 C LIG 1 3.419 -0.131 -0.789 0.00 0.00 +0.137 C ATOM 21 C LIG 1 3.491 -1.575 -1.287 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 22 C LIG 1 5.554 -0.395 0.423 0.00 0.00 +0.101 C ATOM 23 N LIG 1 4.748 0.441 -0.462 0.00 0.00 -0.309 NA ATOM 24 H LIG 1 4.580 1.326 0.025 0.00 0.00 +0.122 HD ENDBRANCH 20 23 ENDBRANCH 16 20 ENDBRANCH 1 17 BRANCH 5 25 ATOM 25 C LIG 1 0.582 3.752 2.138 0.00 0.00 +0.261 C BRANCH 25 26 ATOM 26 S LIG 1 0.756 5.495 2.413 0.00 0.00 -0.025 S ATOM 27 O LIG 1 -0.534 6.049 2.780 0.00 0.00 -0.174 OA ATOM 28 O LIG 1 1.877 5.646 3.328 0.00 0.00 -0.174 OA ATOM 29 C LIG 1 1.274 6.204 0.864 0.00 0.00 +0.194 C ENDBRANCH 25 26 ENDBRANCH 5 25 BRANCH 12 30 ATOM 30 C LIG 1 -2.951 -1.438 -0.730 0.00 0.00 +0.173 C BRANCH 30 31 ATOM 31 C LIG 1 -2.587 -2.811 -1.216 0.00 0.00 +0.109 A ATOM 32 C LIG 1 -2.969 -4.062 -0.659 0.00 0.00 +0.046 A ATOM 33 C LIG 1 -2.384 -4.993 -1.498 0.00 0.00 +0.168 A ATOM 34 C LIG 1 -2.492 -6.372 -1.343 0.00 0.00 +0.049 A ATOM 35 C LIG 1 -3.248 -6.814 -0.251 0.00 0.00 +0.004 A ATOM 36 C LIG 1 -3.851 -5.906 0.625 0.00 0.00 +0.001 A ATOM 37 O LIG 1 -1.700 -4.348 -2.479 0.00 0.00 -0.354 OA ATOM 38 C LIG 1 -3.722 -4.522 0.436 0.00 0.00 +0.013 A ATOM 39 N LIG 1 -1.823 -2.980 -2.308 0.00 0.00 -0.080 NA ENDBRANCH 30 31 ENDBRANCH 12 30 TORSDOF 7