REMARK Name = BDB050521 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.814 -0.266 -0.248 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -2.172 1.046 -0.140 0.00 0.00 +0.048 A ATOM 3 C LIG 1 -3.464 1.644 0.274 0.00 0.00 +0.074 C ATOM 4 C LIG 1 -3.233 3.125 0.650 0.00 0.00 +0.114 C ATOM 5 N LIG 1 -2.364 3.832 -0.313 0.00 0.00 -0.297 N ATOM 6 C LIG 1 -1.018 3.269 -0.542 0.00 0.00 +0.148 C ATOM 7 C LIG 1 -2.543 5.157 -0.686 0.00 0.00 +0.213 C ATOM 8 O LIG 1 -1.672 5.806 -1.268 0.00 0.00 -0.276 OA ATOM 9 C LIG 1 -3.871 5.795 -0.368 0.00 0.00 +0.109 C ATOM 10 C LIG 1 -1.072 1.783 -0.528 0.00 0.00 +0.033 A ATOM 11 C LIG 1 -0.075 0.827 -0.837 0.00 0.00 +0.152 A ATOM 12 N LIG 1 -0.535 -0.415 -0.647 0.00 0.00 -0.155 NA ENDROOT BRANCH 11 13 ATOM 13 N LIG 1 1.177 1.171 -1.265 0.00 0.00 -0.283 N ATOM 14 C LIG 1 2.398 0.645 -0.744 0.00 0.00 +0.039 A ATOM 15 C LIG 1 3.634 0.871 -1.379 0.00 0.00 -0.025 A ATOM 16 C LIG 1 4.820 0.348 -0.831 0.00 0.00 +0.014 A ATOM 17 C LIG 1 4.818 -0.380 0.367 0.00 0.00 -0.006 A ATOM 18 C LIG 1 3.606 -0.574 1.045 0.00 0.00 +0.027 A ATOM 19 C LIG 1 3.726 1.633 -2.675 0.00 0.00 +0.038 C ATOM 20 C LIG 1 2.464 2.432 -2.940 0.00 0.00 +0.024 C ATOM 21 C LIG 1 2.420 -0.060 0.475 0.00 0.00 +0.033 A ATOM 22 C LIG 1 1.258 1.543 -2.690 0.00 0.00 +0.113 C BRANCH 17 23 ATOM 23 C LIG 1 6.086 -0.890 0.849 0.00 0.00 +0.020 A ATOM 24 C LIG 1 6.373 -2.220 1.060 0.00 0.00 +0.116 A ATOM 25 N LIG 1 7.671 -2.266 1.479 0.00 0.00 -0.274 N ATOM 26 C LIG 1 8.419 -3.439 1.857 0.00 0.00 +0.172 C ATOM 27 N LIG 1 8.270 -1.060 1.507 0.00 0.00 -0.179 NA ATOM 28 C LIG 1 7.299 -0.223 1.129 0.00 0.00 +0.142 A ENDBRANCH 17 23 BRANCH 18 29 ATOM 29 C LIG 1 3.505 -1.315 2.354 0.00 0.00 +0.372 C ATOM 30 F LIG 1 3.611 -2.667 2.213 0.00 0.00 -0.204 F ATOM 31 F LIG 1 4.446 -0.951 3.270 0.00 0.00 -0.204 F ENDBRANCH 18 29 ENDBRANCH 11 13 BRANCH 1 37 ATOM 32 C LIG 1 -6.605 -4.707 0.125 0.00 0.00 +0.109 C ATOM 33 C LIG 1 -6.126 -3.643 1.081 0.00 0.00 +0.212 C ATOM 34 N LIG 1 -5.098 -2.816 0.641 0.00 0.00 -0.302 N ATOM 35 C LIG 1 -4.586 -1.792 1.546 0.00 0.00 +0.110 C ATOM 36 C LIG 1 -3.074 -1.635 1.432 0.00 0.00 +0.046 C ATOM 37 C LIG 1 -2.602 -1.474 -0.023 0.00 0.00 +0.110 C ATOM 38 C LIG 1 -3.725 -1.626 -1.052 0.00 0.00 +0.046 C ATOM 39 C LIG 1 -4.574 -2.846 -0.724 0.00 0.00 +0.110 C ATOM 40 O LIG 1 -6.643 -3.527 2.192 0.00 0.00 -0.276 OA ENDBRANCH 1 37 TORSDOF 4