REMARK Name = BDB044870 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.684 -1.466 -2.539 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.426 -2.419 -2.489 0.00 0.00 -0.304 N ATOM 3 H LIG 1 0.163 -3.393 -2.611 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.560 -2.331 -1.730 0.00 0.00 +0.217 C ATOM 5 O LIG 1 2.192 -3.363 -1.504 0.00 0.00 -0.275 OA BRANCH 4 6 ATOM 6 C LIG 1 2.025 -0.966 -1.238 0.00 0.00 +0.088 C BRANCH 6 7 ATOM 7 C LIG 1 2.539 -0.099 -2.410 0.00 0.00 +0.048 C BRANCH 7 8 ATOM 8 C LIG 1 3.945 -0.384 -2.886 0.00 0.00 -0.047 A ATOM 9 C LIG 1 4.998 0.473 -2.532 0.00 0.00 +0.003 A ATOM 10 C LIG 1 6.302 0.209 -2.955 0.00 0.00 +0.000 A ATOM 11 C LIG 1 6.566 -0.912 -3.738 0.00 0.00 +0.000 A ATOM 12 C LIG 1 5.527 -1.770 -4.097 0.00 0.00 +0.000 A ATOM 13 C LIG 1 4.223 -1.508 -3.675 0.00 0.00 +0.003 A ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 3.039 -1.135 -0.092 0.00 0.00 +0.109 C BRANCH 14 15 ATOM 15 C LIG 1 3.275 0.161 0.665 0.00 0.00 +0.216 C ATOM 16 N LIG 1 4.341 0.184 1.557 0.00 0.00 -0.299 N ATOM 17 C LIG 1 4.960 -1.030 2.105 0.00 0.00 +0.123 C ATOM 18 C LIG 1 6.393 -0.786 2.621 0.00 0.00 +0.103 C ATOM 19 N LIG 1 6.548 0.375 3.519 0.00 0.00 -0.302 NA ATOM 20 C LIG 1 5.964 0.131 4.835 0.00 0.00 +0.105 C ATOM 21 C LIG 1 5.965 1.567 2.872 0.00 0.00 +0.103 C ATOM 22 C LIG 1 4.522 1.395 2.362 0.00 0.00 +0.123 C ATOM 23 O LIG 1 2.547 1.140 0.490 0.00 0.00 -0.276 OA ENDBRANCH 14 15 ENDBRANCH 6 14 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 C LIG 1 -1.671 -1.768 -1.390 0.00 0.00 +0.234 C ATOM 25 N LIG 1 -2.445 -0.678 -1.028 0.00 0.00 -0.308 N ATOM 26 H LIG 1 -2.127 0.230 -1.333 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 -1.792 -2.883 -0.891 0.00 0.00 -0.274 OA BRANCH 25 28 ATOM 28 C LIG 1 -3.442 -0.750 0.054 0.00 0.00 +0.104 C BRANCH 28 29 ATOM 29 C LIG 1 -4.629 0.224 -0.218 0.00 0.00 +0.163 C BRANCH 29 30 ATOM 30 O LIG 1 -5.800 -0.251 0.469 0.00 0.00 -0.387 OA ATOM 31 H LIG 1 -5.895 0.314 1.263 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 -4.478 1.739 0.094 0.00 0.00 +0.145 C BRANCH 32 33 ATOM 33 O LIG 1 -4.511 1.930 1.510 0.00 0.00 -0.389 OA ATOM 34 H LIG 1 -3.604 2.066 1.835 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 -3.267 2.416 -0.562 0.00 0.00 +0.037 C BRANCH 35 36 ATOM 36 C LIG 1 -3.248 3.962 -0.564 0.00 0.00 -0.015 C ATOM 37 C LIG 1 -4.397 4.554 -1.383 0.00 0.00 +0.007 C ATOM 38 C LIG 1 -3.214 4.580 0.832 0.00 0.00 +0.007 C ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 29 32 ENDBRANCH 28 29 BRANCH 28 39 ATOM 39 C LIG 1 -2.733 -0.640 1.423 0.00 0.00 +0.028 C BRANCH 39 40 ATOM 40 C LIG 1 -3.576 -0.969 2.673 0.00 0.00 -0.009 C ATOM 41 C LIG 1 -2.741 -0.700 3.939 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -3.511 -1.033 5.214 0.00 0.00 +0.000 C ATOM 43 C LIG 1 -4.017 -2.471 5.200 0.00 0.00 +0.000 C ATOM 44 C LIG 1 -4.849 -2.756 3.955 0.00 0.00 +0.000 C ATOM 45 C LIG 1 -4.089 -2.420 2.673 0.00 0.00 +0.003 C ENDBRANCH 39 40 ENDBRANCH 28 39 ENDBRANCH 25 28 ENDBRANCH 1 24 BRANCH 1 46 ATOM 46 C LIG 1 -1.440 -1.571 -3.873 0.00 0.00 +0.032 C BRANCH 46 47 ATOM 47 C LIG 1 -0.708 -0.923 -5.055 0.00 0.00 +0.002 C BRANCH 47 49 ATOM 48 C LIG 1 -1.950 1.314 -4.978 0.00 0.00 +0.004 C ATOM 49 C LIG 1 -0.604 0.605 -5.004 0.00 0.00 -0.003 C ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 19