REMARK Name = BDB020366 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.571 -0.040 0.682 0.00 0.00 -0.282 N ATOM 2 C LIG 1 2.386 -1.477 0.436 0.00 0.00 +0.141 C ATOM 3 C LIG 1 1.165 -1.724 -0.470 0.00 0.00 +0.179 C ATOM 4 N LIG 1 -0.073 -1.067 0.019 0.00 0.00 -0.286 N ATOM 5 C LIG 1 -1.198 -1.167 -0.776 0.00 0.00 +0.233 C ATOM 6 O LIG 1 -1.080 -1.568 -1.946 0.00 0.00 -0.274 OA ATOM 7 C LIG 1 0.115 -0.150 1.147 0.00 0.00 +0.127 C ATOM 8 C LIG 1 1.368 0.734 0.992 0.00 0.00 +0.128 C ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 6.748 1.039 -1.092 0.00 0.00 +0.037 C ATOM 10 C LIG 1 5.875 1.086 0.153 0.00 0.00 +0.152 C ATOM 11 C LIG 1 5.045 2.361 0.244 0.00 0.00 +0.231 C ATOM 12 O LIG 1 3.784 1.899 0.727 0.00 0.00 -0.455 OA ATOM 13 C LIG 1 3.781 0.561 0.488 0.00 0.00 +0.282 C ATOM 14 N LIG 1 4.882 -0.002 0.105 0.00 0.00 -0.230 NA BRANCH 11 15 ATOM 15 C LIG 1 5.629 3.401 1.176 0.00 0.00 -0.005 A ATOM 16 C LIG 1 5.497 3.283 2.571 0.00 0.00 +0.007 A ATOM 17 C LIG 1 6.060 4.238 3.420 0.00 0.00 +0.000 A ATOM 18 C LIG 1 6.762 5.321 2.890 0.00 0.00 +0.000 A ATOM 19 C LIG 1 6.902 5.450 1.509 0.00 0.00 +0.000 A ATOM 20 C LIG 1 6.347 4.492 0.657 0.00 0.00 +0.007 A ENDBRANCH 11 15 ENDBRANCH 1 13 BRANCH 3 21 ATOM 21 C LIG 1 0.922 -3.243 -0.505 0.00 0.00 +0.235 C ATOM 22 N LIG 1 0.774 -3.753 -1.783 0.00 0.00 -0.309 N ATOM 23 H LIG 1 0.434 -3.083 -2.471 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 0.778 -3.924 0.511 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 0.345 -5.116 -1.964 0.00 0.00 +0.146 C BRANCH 25 26 ATOM 26 C LIG 1 0.590 -5.498 -3.387 0.00 0.00 +0.007 A ATOM 27 S LIG 1 2.047 -6.285 -3.835 0.00 0.00 -0.100 S ATOM 28 C LIG 1 1.577 -6.359 -5.476 0.00 0.00 +0.045 A ATOM 29 C LIG 1 0.337 -5.798 -5.686 0.00 0.00 +0.008 A ATOM 30 C LIG 1 -0.233 -5.299 -4.480 0.00 0.00 +0.013 A ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 3 21 BRANCH 5 31 ATOM 31 C LIG 1 -2.627 -0.835 -0.260 0.00 0.00 +0.141 C BRANCH 31 32 ATOM 32 N LIG 1 -3.180 0.375 -0.909 0.00 0.00 -0.303 NA ATOM 33 H LIG 1 -3.078 0.269 -1.921 0.00 0.00 +0.123 HD BRANCH 32 34 ATOM 34 C LIG 1 -2.675 1.675 -0.483 0.00 0.00 +0.054 C ATOM 35 C LIG 1 -1.518 2.160 -1.367 0.00 0.00 +0.019 C ATOM 36 C LIG 1 -1.052 3.559 -0.964 0.00 0.00 +0.006 C ATOM 37 C LIG 1 -2.204 4.579 -0.996 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -3.391 4.079 -0.157 0.00 0.00 +0.006 C ATOM 39 C LIG 1 -3.837 2.678 -0.572 0.00 0.00 +0.019 C BRANCH 37 40 ATOM 40 C LIG 1 -1.762 5.966 -0.498 0.00 0.00 +0.081 C BRANCH 40 41 ATOM 41 N LIG 1 -0.709 6.535 -1.333 0.00 0.00 -0.330 NA ATOM 42 H LIG 1 -1.037 6.604 -2.297 0.00 0.00 +0.118 HD ATOM 43 H LIG 1 -0.515 7.491 -1.034 0.00 0.00 +0.118 HD ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 32 34 ENDBRANCH 31 32 BRANCH 31 44 ATOM 44 C LIG 1 -2.979 -0.979 1.231 0.00 0.00 +0.028 C BRANCH 44 45 ATOM 45 C LIG 1 -2.604 -2.328 1.864 0.00 0.00 +0.003 C BRANCH 45 46 ATOM 46 C LIG 1 -3.283 -3.566 1.263 0.00 0.00 +0.015 C BRANCH 46 47 ATOM 47 C LIG 1 -4.819 -3.545 1.277 0.00 0.00 +0.084 C BRANCH 47 48 ATOM 48 N LIG 1 -5.412 -3.251 2.593 0.00 0.00 -0.308 NA ATOM 49 C LIG 1 -6.856 -3.042 2.461 0.00 0.00 +0.104 C ATOM 50 C LIG 1 -5.152 -4.319 3.563 0.00 0.00 +0.104 C ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 31 44 ENDBRANCH 5 31 TORSDOF 15