REMARK Name = BDB006308 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.525 -0.232 2.766 0.00 0.00 -0.297 N ATOM 2 H LIG 1 -2.587 -0.902 3.536 0.00 0.00 +0.154 HD ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 -6.232 1.433 1.952 0.00 0.00 +0.082 A ATOM 4 C LIG 1 -5.222 1.429 0.970 0.00 0.00 +0.143 A ATOM 5 N LIG 1 -4.010 0.891 1.244 0.00 0.00 -0.213 NA ATOM 6 C LIG 1 -3.793 0.309 2.451 0.00 0.00 +0.156 A ATOM 7 C LIG 1 -4.835 0.302 3.391 0.00 0.00 +0.165 A ATOM 8 N LIG 1 -6.064 0.858 3.171 0.00 0.00 -0.240 NA BRANCH 7 9 ATOM 9 C LIG 1 -4.680 -0.380 4.716 0.00 0.00 +0.263 C ATOM 10 O LIG 1 -3.707 -1.070 5.001 0.00 0.00 -0.269 OA ATOM 11 N LIG 1 -5.720 -0.210 5.592 0.00 0.00 -0.324 N ATOM 12 H LIG 1 -5.714 -0.692 6.479 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 -6.544 0.300 5.292 0.00 0.00 +0.145 HD ENDBRANCH 7 9 BRANCH 3 15 ATOM 14 C LIG 1 -8.560 1.052 1.104 0.00 0.00 +0.010 C ATOM 15 C LIG 1 -7.585 2.052 1.706 0.00 0.00 +0.055 C ENDBRANCH 3 15 BRANCH 4 16 ATOM 16 N LIG 1 -5.433 2.036 -0.273 0.00 0.00 -0.325 N ATOM 17 H LIG 1 -6.323 1.752 -0.679 0.00 0.00 +0.148 HD BRANCH 16 18 ATOM 18 C LIG 1 -4.358 1.959 -1.275 0.00 0.00 +0.076 C ATOM 19 C LIG 1 -4.678 2.960 -2.397 0.00 0.00 +0.050 C ATOM 20 C LIG 1 -5.506 2.335 -3.518 0.00 0.00 +0.161 C ATOM 21 O LIG 1 -6.292 1.256 -3.018 0.00 0.00 -0.380 OA ATOM 22 C LIG 1 -5.484 0.141 -2.634 0.00 0.00 +0.161 C ATOM 23 C LIG 1 -4.228 0.555 -1.871 0.00 0.00 +0.050 C ENDBRANCH 16 18 ENDBRANCH 4 16 ENDBRANCH 1 6 BRANCH 1 24 ATOM 24 C LIG 1 -1.323 -0.303 2.040 0.00 0.00 +0.036 A ATOM 25 C LIG 1 -0.340 -1.221 2.455 0.00 0.00 +0.070 A ATOM 26 C LIG 1 0.890 -1.347 1.788 0.00 0.00 +0.143 A ATOM 27 C LIG 1 1.164 -0.521 0.676 0.00 0.00 +0.072 A ATOM 28 C LIG 1 0.187 0.399 0.272 0.00 0.00 +0.028 A ATOM 29 C LIG 1 -1.031 0.511 0.948 0.00 0.00 +0.025 A BRANCH 27 30 ATOM 30 N LIG 1 2.356 -0.545 -0.083 0.00 0.00 -0.327 N ATOM 31 C LIG 1 3.574 -0.316 0.694 0.00 0.00 +0.107 C ATOM 32 C LIG 1 4.696 0.099 -0.264 0.00 0.00 +0.038 C ATOM 33 C LIG 1 4.601 -0.615 -1.633 0.00 0.00 +0.060 C ATOM 34 C LIG 1 3.837 -1.942 -1.504 0.00 0.00 +0.038 C ATOM 35 C LIG 1 2.412 -1.707 -0.987 0.00 0.00 +0.107 C BRANCH 33 36 ATOM 36 N LIG 1 5.885 -0.768 -2.345 0.00 0.00 -0.297 NA ATOM 37 C LIG 1 6.549 0.508 -2.673 0.00 0.00 +0.100 C ATOM 38 C LIG 1 7.857 0.761 -1.891 0.00 0.00 +0.099 C ATOM 39 N LIG 1 8.873 -0.292 -2.088 0.00 0.00 -0.303 NA ATOM 40 C LIG 1 9.809 -0.322 -0.968 0.00 0.00 +0.105 C ATOM 41 C LIG 1 8.252 -1.609 -2.326 0.00 0.00 +0.099 C ATOM 42 C LIG 1 6.816 -1.752 -1.771 0.00 0.00 +0.100 C ENDBRANCH 33 36 ENDBRANCH 27 30 BRANCH 26 43 ATOM 43 O LIG 1 1.862 -2.253 2.139 0.00 0.00 -0.493 OA ATOM 44 C LIG 1 1.621 -3.079 3.269 0.00 0.00 +0.277 C ENDBRANCH 26 43 ENDBRANCH 1 24 TORSDOF 9