REMARK Name = BDB057306 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.354 -0.860 -1.125 0.00 0.00 +0.237 C ATOM 2 N LIG 1 1.595 -0.653 -1.686 0.00 0.00 -0.288 N ATOM 3 C LIG 1 2.583 -1.736 -1.793 0.00 0.00 +0.162 C ATOM 4 C LIG 1 3.482 -1.300 -2.951 0.00 0.00 +0.033 C ATOM 5 C LIG 1 3.437 0.222 -2.867 0.00 0.00 +0.021 C ATOM 6 C LIG 1 1.992 0.497 -2.483 0.00 0.00 +0.109 C ATOM 7 O LIG 1 0.055 -1.948 -0.617 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 3.363 -1.903 -0.466 0.00 0.00 +0.234 C ATOM 9 N LIG 1 2.561 -2.105 0.637 0.00 0.00 -0.302 N ATOM 10 H LIG 1 1.608 -2.417 0.440 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 4.590 -1.921 -0.395 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 3.125 -2.470 1.929 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 C LIG 1 3.242 -4.004 1.992 0.00 0.00 +0.231 C ATOM 14 O LIG 1 2.524 -4.776 1.362 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 4.171 -4.491 2.871 0.00 0.00 -0.328 N ATOM 16 H LIG 1 4.312 -5.494 2.825 0.00 0.00 +0.145 HD ATOM 17 H LIG 1 4.987 -3.937 3.099 0.00 0.00 +0.145 HD ENDBRANCH 12 13 BRANCH 12 18 ATOM 18 C LIG 1 2.243 -1.994 3.095 0.00 0.00 +0.067 C BRANCH 18 19 ATOM 19 C LIG 1 1.990 -0.503 3.206 0.00 0.00 -0.045 A ATOM 20 C LIG 1 0.840 -0.064 3.884 0.00 0.00 +0.004 A ATOM 21 C LIG 1 0.574 1.299 4.039 0.00 0.00 +0.000 A ATOM 22 C LIG 1 1.460 2.244 3.529 0.00 0.00 +0.000 A ATOM 23 C LIG 1 2.614 1.825 2.871 0.00 0.00 +0.000 A ATOM 24 C LIG 1 2.881 0.462 2.715 0.00 0.00 +0.004 A ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 1 25 ATOM 25 C LIG 1 -0.612 0.339 -1.040 0.00 0.00 +0.163 C BRANCH 25 27 ATOM 26 C LIG 1 -2.648 -0.394 -2.211 0.00 0.00 +0.230 C ATOM 27 N LIG 1 -1.969 -0.209 -1.024 0.00 0.00 -0.302 N ATOM 28 H LIG 1 -2.155 -0.884 -0.291 0.00 0.00 +0.150 HD ATOM 29 O LIG 1 -2.246 0.050 -3.286 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 -3.950 -1.216 -2.084 0.00 0.00 +0.137 C ATOM 31 C LIG 1 -3.734 -2.546 -2.805 0.00 0.00 +0.034 C BRANCH 30 33 ATOM 32 C LIG 1 -6.343 -1.064 -2.589 0.00 0.00 +0.101 C ATOM 33 N LIG 1 -5.051 -0.401 -2.630 0.00 0.00 -0.309 NA ATOM 34 H LIG 1 -4.816 -0.144 -3.592 0.00 0.00 +0.122 HD ENDBRANCH 30 33 ENDBRANCH 26 30 ENDBRANCH 25 27 BRANCH 25 35 ATOM 35 C LIG 1 -0.290 1.111 0.247 0.00 0.00 +0.067 C BRANCH 35 36 ATOM 36 C LIG 1 -1.065 2.402 0.384 0.00 0.00 -0.045 A ATOM 37 C LIG 1 -0.685 3.539 -0.346 0.00 0.00 +0.006 A ATOM 38 C LIG 1 -1.402 4.731 -0.226 0.00 0.00 +0.033 A ATOM 39 C LIG 1 -2.509 4.788 0.630 0.00 0.00 +0.126 A ATOM 40 C LIG 1 -2.901 3.661 1.363 0.00 0.00 +0.033 A ATOM 41 C LIG 1 -2.178 2.473 1.236 0.00 0.00 +0.006 A BRANCH 39 42 ATOM 42 N LIG 1 -3.260 6.042 0.765 0.00 0.00 +0.056 N ATOM 43 O LIG 1 -2.898 7.009 0.080 0.00 0.00 -0.126 OA ATOM 44 O LIG 1 -4.209 6.064 1.564 0.00 0.00 -0.126 OA ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 25 35 ENDBRANCH 1 25 TORSDOF 12