REMARK Name = BDB054853 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.746 0.720 -0.002 0.00 0.00 +0.094 A ATOM 2 N LIG 1 2.774 0.265 -1.267 0.00 0.00 -0.172 NA ATOM 3 N LIG 1 1.563 -0.277 -1.456 0.00 0.00 -0.263 N ATOM 4 H LIG 1 1.363 -0.682 -2.362 0.00 0.00 +0.190 HD ATOM 5 C LIG 1 0.739 -0.204 -0.368 0.00 0.00 +0.121 A ATOM 6 C LIG 1 1.485 0.438 0.594 0.00 0.00 +0.073 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 6.149 2.687 1.739 0.00 0.00 -0.030 A ATOM 8 C LIG 1 5.128 2.180 2.553 0.00 0.00 +0.006 A ATOM 9 C LIG 1 4.014 1.546 1.988 0.00 0.00 +0.010 A ATOM 10 C LIG 1 3.899 1.399 0.599 0.00 0.00 +0.002 A ATOM 11 C LIG 1 4.921 1.912 -0.211 0.00 0.00 +0.010 A ATOM 12 C LIG 1 6.031 2.551 0.350 0.00 0.00 +0.006 A BRANCH 7 13 ATOM 13 C LIG 1 7.384 3.305 2.345 0.00 0.00 +0.142 C BRANCH 13 15 ATOM 14 C LIG 1 9.124 1.563 2.022 0.00 0.00 +0.401 C ATOM 15 N LIG 1 8.290 2.284 2.823 0.00 0.00 -0.277 N ATOM 16 H LIG 1 8.044 1.795 3.672 0.00 0.00 +0.152 HD ATOM 17 O LIG 1 9.604 0.500 2.392 0.00 0.00 -0.226 OA BRANCH 14 18 ATOM 18 O LIG 1 9.319 2.130 0.810 0.00 0.00 -0.444 OA BRANCH 18 19 ATOM 19 C LIG 1 9.984 1.306 -0.162 0.00 0.00 +0.292 C BRANCH 19 24 ATOM 20 C LIG 1 6.203 -1.499 -2.136 0.00 0.00 +0.089 C ATOM 21 C LIG 1 7.349 -0.637 -1.802 0.00 0.00 +0.135 A ATOM 22 O LIG 1 7.853 0.119 -2.813 0.00 0.00 -0.360 OA ATOM 23 N LIG 1 8.893 0.898 -2.334 0.00 0.00 -0.080 NA ATOM 24 C LIG 1 8.998 0.601 -1.031 0.00 0.00 +0.121 A ATOM 25 C LIG 1 8.055 -0.385 -0.653 0.00 0.00 +0.074 A ENDBRANCH 19 24 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 13 15 ENDBRANCH 7 13 ENDBRANCH 1 10 BRANCH 5 26 ATOM 26 N LIG 1 -0.549 -0.703 -0.387 0.00 0.00 -0.267 N ATOM 27 H LIG 1 -0.882 -1.157 -1.228 0.00 0.00 +0.157 HD ATOM 28 C LIG 1 -1.374 -0.677 0.728 0.00 0.00 +0.249 C ATOM 29 O LIG 1 -1.067 -0.295 1.852 0.00 0.00 -0.270 OA BRANCH 28 30 ATOM 30 C LIG 1 -2.749 -1.206 0.504 0.00 0.00 +0.037 A ATOM 31 C LIG 1 -3.380 -1.889 1.547 0.00 0.00 +0.016 A ATOM 32 C LIG 1 -4.670 -2.395 1.368 0.00 0.00 +0.046 A ATOM 33 C LIG 1 -5.350 -2.215 0.160 0.00 0.00 +0.121 A ATOM 34 C LIG 1 -4.724 -1.520 -0.875 0.00 0.00 +0.046 A ATOM 35 C LIG 1 -3.430 -1.012 -0.704 0.00 0.00 +0.016 A BRANCH 33 36 ATOM 36 O LIG 1 -6.601 -2.761 0.133 0.00 0.00 -0.491 OA BRANCH 36 37 ATOM 37 C LIG 1 -7.460 -2.500 -0.980 0.00 0.00 +0.244 C BRANCH 37 38 ATOM 38 C LIG 1 -8.149 -1.121 -0.891 0.00 0.00 +0.125 C BRANCH 38 39 ATOM 39 N LIG 1 -9.047 -0.977 0.274 0.00 0.00 -0.299 NA ATOM 40 C LIG 1 -10.326 -1.681 0.100 0.00 0.00 +0.084 C ATOM 41 C LIG 1 -11.249 -0.716 -0.633 0.00 0.00 +0.017 C ATOM 42 C LIG 1 -10.624 0.658 -0.445 0.00 0.00 +0.017 C ATOM 43 C LIG 1 -9.443 0.424 0.482 0.00 0.00 +0.084 C ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 28 30 ENDBRANCH 5 26 TORSDOF 12