REMARK Name = BDB054554 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.354 -1.307 -2.217 0.00 0.00 +0.067 C ATOM 2 C LIG 1 0.539 -1.312 -0.953 0.00 0.00 +0.057 A ATOM 3 N LIG 1 1.264 -1.160 0.219 0.00 0.00 -0.232 NA ATOM 4 C LIG 1 0.646 -1.159 1.379 0.00 0.00 +0.167 A ATOM 5 C LIG 1 -0.800 -1.322 1.395 0.00 0.00 +0.179 A ATOM 6 N LIG 1 -1.491 -1.470 0.219 0.00 0.00 -0.295 N ATOM 7 C LIG 1 -2.817 -1.616 0.564 0.00 0.00 +0.076 A ATOM 8 C LIG 1 -2.831 -1.540 1.948 0.00 0.00 +0.140 A ATOM 9 N LIG 1 -1.572 -1.355 2.461 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -0.800 -1.462 -0.977 0.00 0.00 +0.116 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -4.060 -1.831 -0.339 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -5.344 -1.995 0.129 0.00 0.00 +0.118 A ATOM 13 N LIG 1 -6.132 -2.173 -0.971 0.00 0.00 -0.262 N ATOM 14 N LIG 1 -5.445 -2.110 -2.134 0.00 0.00 -0.179 NA ATOM 15 C LIG 1 -4.182 -1.912 -1.739 0.00 0.00 +0.144 A BRANCH 13 16 ATOM 16 C LIG 1 -7.561 -2.425 -0.997 0.00 0.00 +0.239 C BRANCH 16 17 ATOM 17 C LIG 1 -8.351 -1.238 -1.514 0.00 0.00 +0.239 C ATOM 18 N LIG 1 -7.870 -0.718 -2.704 0.00 0.00 -0.284 N ATOM 19 H LIG 1 -6.977 -1.104 -3.024 0.00 0.00 +0.155 HD ATOM 20 O LIG 1 -9.360 -0.863 -0.919 0.00 0.00 -0.273 OA BRANCH 18 21 ATOM 21 C LIG 1 -8.401 0.345 -3.461 0.00 0.00 +0.036 A ATOM 22 C LIG 1 -9.569 1.026 -3.138 0.00 0.00 +0.043 A ATOM 23 C LIG 1 -9.985 2.052 -3.973 0.00 0.00 +0.112 A ATOM 24 N LIG 1 -9.325 2.435 -5.087 0.00 0.00 -0.263 NA ATOM 25 C LIG 1 -8.195 1.762 -5.377 0.00 0.00 +0.112 A ATOM 26 C LIG 1 -7.699 0.723 -4.607 0.00 0.00 +0.043 A ENDBRANCH 18 21 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 7 11 BRANCH 4 27 ATOM 27 N LIG 1 1.306 -1.006 2.585 0.00 0.00 -0.290 N ATOM 28 H LIG 1 0.666 -0.999 3.378 0.00 0.00 +0.154 HD BRANCH 27 29 ATOM 29 C LIG 1 2.627 -0.878 2.855 0.00 0.00 +0.091 A ATOM 30 S LIG 1 3.206 -0.625 4.455 0.00 0.00 +0.027 S ATOM 31 N LIG 1 4.812 -0.565 4.069 0.00 0.00 -0.212 NA ATOM 32 C LIG 1 4.950 -0.715 2.748 0.00 0.00 +0.066 A ATOM 33 C LIG 1 3.729 -0.922 2.024 0.00 0.00 +0.057 A BRANCH 32 34 ATOM 34 C LIG 1 6.332 -0.704 2.143 0.00 0.00 +0.140 C BRANCH 34 35 ATOM 35 N LIG 1 6.823 0.628 1.757 0.00 0.00 -0.296 NA ATOM 36 C LIG 1 6.933 1.571 2.868 0.00 0.00 +0.088 C ATOM 37 C LIG 1 7.873 2.735 2.480 0.00 0.00 +0.000 C ATOM 38 C LIG 1 9.339 2.389 2.749 0.00 0.00 +0.009 C ATOM 39 C LIG 1 7.696 3.165 1.010 0.00 0.00 +0.006 C ATOM 40 C LIG 1 6.344 2.724 0.463 0.00 0.00 +0.016 C ATOM 41 C LIG 1 6.160 1.202 0.582 0.00 0.00 +0.085 C ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 27 29 ENDBRANCH 4 27 TORSDOF 8