REMARK Name = BDB044168 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.490 -0.178 -1.331 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.765 0.002 -0.406 0.00 0.00 -0.308 N ATOM 3 H LIG 1 3.085 -0.299 -1.320 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.424 0.165 -0.153 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.993 0.572 0.926 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.813 0.334 0.563 0.00 0.00 +0.113 C BRANCH 6 7 ATOM 7 C LIG 1 4.990 -0.652 0.400 0.00 0.00 +0.243 C BRANCH 7 8 ATOM 8 C LIG 1 6.137 -0.331 1.365 0.00 0.00 +0.338 C ATOM 9 O LIG 1 6.010 0.083 2.508 0.00 0.00 -0.248 OA BRANCH 8 10 ATOM 10 O LIG 1 7.330 -0.619 0.759 0.00 0.00 -0.460 OA BRANCH 10 11 ATOM 11 C LIG 1 8.514 -0.357 1.536 0.00 0.00 +0.170 C ATOM 12 C LIG 1 8.803 -1.546 2.445 0.00 0.00 +0.052 C ATOM 13 C LIG 1 9.653 -0.142 0.548 0.00 0.00 +0.052 C ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 7 8 BRANCH 7 14 ATOM 14 O LIG 1 5.383 -0.711 -0.980 0.00 0.00 -0.379 OA ATOM 15 H LIG 1 6.259 -1.143 -0.986 0.00 0.00 +0.211 HD ENDBRANCH 7 14 ENDBRANCH 6 7 BRANCH 6 16 ATOM 16 C LIG 1 4.164 1.841 0.493 0.00 0.00 +0.028 C BRANCH 16 18 ATOM 17 C LIG 1 5.403 3.814 -0.431 0.00 0.00 +0.007 C ATOM 18 C LIG 1 5.008 2.355 -0.692 0.00 0.00 -0.015 C ATOM 19 C LIG 1 4.284 2.270 -2.036 0.00 0.00 +0.007 C ENDBRANCH 16 18 ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 20 ATOM 20 N LIG 1 -0.889 0.081 -0.917 0.00 0.00 -0.303 N ATOM 21 H LIG 1 -1.106 -0.065 0.066 0.00 0.00 +0.149 HD ATOM 22 C LIG 1 -1.867 0.457 -1.791 0.00 0.00 +0.217 C ATOM 23 O LIG 1 -1.663 0.550 -3.000 0.00 0.00 -0.275 OA BRANCH 22 24 ATOM 24 C LIG 1 -3.253 0.700 -1.204 0.00 0.00 +0.088 C BRANCH 24 25 ATOM 25 C LIG 1 -4.047 -0.610 -1.117 0.00 0.00 +0.109 C BRANCH 25 26 ATOM 26 C LIG 1 -3.619 -1.584 -0.030 0.00 0.00 +0.216 C ATOM 27 N LIG 1 -4.455 -2.662 0.203 0.00 0.00 -0.297 N ATOM 28 C LIG 1 -4.129 -3.623 1.260 0.00 0.00 +0.136 C ATOM 29 C LIG 1 -5.400 -4.197 1.892 0.00 0.00 +0.179 C ATOM 30 O LIG 1 -6.281 -4.836 0.957 0.00 0.00 -0.377 OA ATOM 31 C LIG 1 -6.121 -4.396 -0.397 0.00 0.00 +0.179 C ATOM 32 C LIG 1 -5.711 -2.924 -0.512 0.00 0.00 +0.136 C ATOM 33 O LIG 1 -2.562 -1.448 0.589 0.00 0.00 -0.276 OA ENDBRANCH 25 26 ENDBRANCH 24 25 BRANCH 24 34 ATOM 34 C LIG 1 -3.218 1.556 0.075 0.00 0.00 +0.049 C BRANCH 34 35 ATOM 35 C LIG 1 -4.588 2.045 0.511 0.00 0.00 -0.039 A ATOM 36 C LIG 1 -5.246 3.145 -0.111 0.00 0.00 -0.015 A ATOM 37 C LIG 1 -6.540 3.508 0.343 0.00 0.00 -0.018 A ATOM 38 C LIG 1 -7.218 4.586 -0.250 0.00 0.00 +0.008 A ATOM 39 C LIG 1 -6.639 5.317 -1.286 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -5.372 4.981 -1.740 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -7.143 2.793 1.388 0.00 0.00 +0.008 A ATOM 42 C LIG 1 -6.488 1.727 1.996 0.00 0.00 +0.001 A ATOM 43 C LIG 1 -4.685 3.912 -1.159 0.00 0.00 +0.009 A ATOM 44 C LIG 1 -5.221 1.356 1.562 0.00 0.00 +0.004 A ENDBRANCH 34 35 ENDBRANCH 24 34 ENDBRANCH 22 24 ENDBRANCH 1 20 BRANCH 1 45 ATOM 45 C LIG 1 0.671 -1.609 -1.867 0.00 0.00 +0.086 C BRANCH 45 46 ATOM 46 C LIG 1 0.756 -2.676 -0.823 0.00 0.00 +0.038 A ATOM 47 N LIG 1 -0.173 -2.862 0.171 0.00 0.00 -0.348 N ATOM 48 H LIG 1 -1.016 -2.318 0.330 0.00 0.00 +0.166 HD ATOM 49 C LIG 1 0.254 -3.903 0.945 0.00 0.00 +0.196 A ATOM 50 N LIG 1 1.381 -4.408 0.499 0.00 0.00 -0.244 NA ATOM 51 C LIG 1 1.700 -3.657 -0.600 0.00 0.00 +0.133 A ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 17