REMARK Name = BDB033153 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.961 -1.393 -2.779 0.00 0.00 +0.167 A ATOM 2 C LIG 1 -3.318 -1.533 -2.504 0.00 0.00 +0.186 A ATOM 3 C LIG 1 -4.098 -2.064 -3.516 0.00 0.00 +0.162 A ATOM 4 N LIG 1 -3.608 -2.489 -4.696 0.00 0.00 -0.240 NA ATOM 5 C LIG 1 -2.291 -2.328 -4.856 0.00 0.00 +0.223 A ATOM 6 N LIG 1 -1.444 -1.803 -3.959 0.00 0.00 -0.217 NA ENDROOT BRANCH 1 12 ATOM 7 N LIG 1 2.420 0.963 1.279 0.00 0.00 -0.300 NA ATOM 8 C LIG 1 2.607 -0.368 0.672 0.00 0.00 +0.085 C ATOM 9 C LIG 1 1.282 -1.115 0.514 0.00 0.00 +0.025 C ATOM 10 C LIG 1 0.390 -0.365 -0.482 0.00 0.00 +0.004 C ATOM 11 C LIG 1 0.362 -0.945 -1.919 0.00 0.00 +0.115 C ATOM 12 N LIG 1 -1.065 -0.801 -1.868 0.00 0.00 -0.311 N ATOM 13 C LIG 1 -1.093 -0.816 -0.438 0.00 0.00 +0.115 C ATOM 14 C LIG 1 0.619 1.157 -0.454 0.00 0.00 +0.025 C ATOM 15 C LIG 1 1.127 1.579 0.923 0.00 0.00 +0.085 C BRANCH 7 16 ATOM 16 C LIG 1 3.550 1.871 0.974 0.00 0.00 +0.116 C BRANCH 16 20 ATOM 17 C LIG 1 7.769 0.876 1.095 0.00 0.00 +0.102 C ATOM 18 C LIG 1 6.670 -0.190 1.164 0.00 0.00 +0.180 C ATOM 19 O LIG 1 5.430 0.327 0.680 0.00 0.00 -0.374 OA ATOM 20 C LIG 1 4.935 1.403 1.496 0.00 0.00 +0.132 C ATOM 21 C LIG 1 5.938 2.565 1.436 0.00 0.00 +0.034 C ATOM 22 C LIG 1 7.330 2.116 1.874 0.00 0.00 +0.025 C BRANCH 17 23 ATOM 23 N LIG 1 9.020 0.342 1.659 0.00 0.00 -0.189 NA ATOM 24 H LIG 1 9.099 0.271 2.675 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 S LIG 1 10.479 0.729 0.931 0.00 0.00 +0.029 S ATOM 26 O LIG 1 11.498 0.391 1.897 0.00 0.00 -0.158 OA ATOM 27 O LIG 1 10.366 2.065 0.395 0.00 0.00 -0.158 OA BRANCH 25 29 ATOM 28 C LIG 1 10.515 -1.882 0.039 0.00 0.00 +0.029 C ATOM 29 C LIG 1 10.562 -0.440 -0.422 0.00 0.00 +0.181 C ENDBRANCH 25 29 ENDBRANCH 23 25 ENDBRANCH 17 23 ENDBRANCH 16 20 ENDBRANCH 7 16 ENDBRANCH 1 12 BRANCH 2 30 ATOM 30 O LIG 1 -3.856 -1.093 -1.321 0.00 0.00 -0.450 OA BRANCH 30 31 ATOM 31 C LIG 1 -4.685 -1.976 -0.665 0.00 0.00 +0.141 A ATOM 32 C LIG 1 -5.995 -1.590 -0.351 0.00 0.00 +0.082 A ATOM 33 C LIG 1 -6.845 -2.461 0.337 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -6.357 -3.695 0.746 0.00 0.00 +0.124 A ATOM 35 F LIG 1 -7.162 -4.532 1.413 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -5.046 -4.078 0.474 0.00 0.00 +0.042 A ATOM 37 C LIG 1 -4.204 -3.218 -0.233 0.00 0.00 +0.050 A BRANCH 32 38 ATOM 38 C LIG 1 -6.529 -0.303 -0.829 0.00 0.00 +0.251 C ATOM 39 N LIG 1 -6.918 0.657 0.113 0.00 0.00 -0.287 N ATOM 40 C LIG 1 -7.498 1.922 -0.401 0.00 0.00 +0.099 C ATOM 41 C LIG 1 -8.827 1.692 -1.132 0.00 0.00 +0.030 C ATOM 42 C LIG 1 -7.744 2.963 0.718 0.00 0.00 +0.182 C ATOM 43 O LIG 1 -6.646 3.201 1.604 0.00 0.00 -0.376 OA ATOM 44 C LIG 1 -5.672 2.157 1.628 0.00 0.00 +0.182 C ATOM 45 C LIG 1 -6.258 0.746 1.436 0.00 0.00 +0.099 C ATOM 46 C LIG 1 -7.205 0.350 2.571 0.00 0.00 +0.030 C ATOM 47 O LIG 1 -6.640 -0.169 -2.045 0.00 0.00 -0.270 OA ENDBRANCH 32 38 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 9