REMARK Name = BDB033849 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.541 -0.197 1.426 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.663 -0.533 0.858 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.815 -1.464 0.477 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 0.757 0.913 1.909 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.778 0.399 0.755 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 C LIG 1 -3.055 -0.416 0.469 0.00 0.00 +0.234 C ATOM 7 N LIG 1 -4.225 0.298 0.562 0.00 0.00 -0.303 N ATOM 8 H LIG 1 -4.213 1.266 0.852 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 -3.009 -1.609 0.168 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 -5.514 -0.277 0.213 0.00 0.00 +0.134 C BRANCH 10 11 ATOM 11 C LIG 1 -6.571 0.280 1.159 0.00 0.00 -0.023 A ATOM 12 C LIG 1 -7.250 1.484 0.909 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -8.185 1.978 1.821 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -8.447 1.285 3.000 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -7.773 0.097 3.271 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -6.839 -0.399 2.361 0.00 0.00 +0.006 A ENDBRANCH 10 11 BRANCH 10 17 ATOM 17 C LIG 1 -5.845 -0.108 -1.269 0.00 0.00 -0.023 A ATOM 18 C LIG 1 -5.316 0.932 -2.054 0.00 0.00 +0.006 A ATOM 19 C LIG 1 -5.658 1.056 -3.403 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -6.538 0.149 -3.987 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -7.080 -0.882 -3.224 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -6.738 -1.009 -1.876 0.00 0.00 +0.006 A ENDBRANCH 10 17 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 -1.547 1.477 -0.318 0.00 0.00 +0.032 C BRANCH 23 24 ATOM 24 C LIG 1 -1.274 0.905 -1.717 0.00 0.00 +0.003 C BRANCH 24 25 ATOM 25 C LIG 1 -1.130 2.021 -2.754 0.00 0.00 +0.015 C BRANCH 25 26 ATOM 26 C LIG 1 -0.745 1.455 -4.120 0.00 0.00 +0.077 C BRANCH 26 27 ATOM 27 N LIG 1 -0.547 2.539 -5.075 0.00 0.00 -0.330 NA ATOM 28 H LIG 1 -0.336 2.144 -5.991 0.00 0.00 +0.118 HD ATOM 29 H LIG 1 -1.416 3.060 -5.188 0.00 0.00 +0.118 HD ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 5 23 ENDBRANCH 2 5 BRANCH 1 30 ATOM 30 C LIG 1 1.595 -1.328 1.419 0.00 0.00 +0.162 C BRANCH 30 32 ATOM 31 C LIG 1 4.024 -1.188 0.986 0.00 0.00 +0.234 C ATOM 32 N LIG 1 2.914 -0.756 1.675 0.00 0.00 -0.302 N ATOM 33 H LIG 1 2.888 0.228 1.937 0.00 0.00 +0.150 HD ATOM 34 O LIG 1 4.000 -2.165 0.231 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C LIG 1 5.349 -0.444 1.280 0.00 0.00 +0.165 C BRANCH 35 37 ATOM 36 C LIG 1 7.720 -0.964 0.720 0.00 0.00 +0.213 C ATOM 37 N LIG 1 6.380 -1.067 0.441 0.00 0.00 -0.304 N ATOM 38 H LIG 1 6.050 -1.804 -0.179 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 8.163 -0.249 1.611 0.00 0.00 -0.276 OA BRANCH 36 41 ATOM 40 C LIG 1 10.061 -1.668 0.106 0.00 0.00 +0.013 C ATOM 41 C LIG 1 8.580 -1.807 -0.199 0.00 0.00 +0.092 C ENDBRANCH 36 41 ENDBRANCH 35 37 BRANCH 35 42 ATOM 42 C LIG 1 5.283 1.077 1.106 0.00 0.00 +0.087 C BRANCH 42 43 ATOM 43 C LIG 1 4.691 1.501 -0.211 0.00 0.00 +0.044 A ATOM 44 N LIG 1 3.350 1.689 -0.231 0.00 0.00 -0.260 NA ATOM 45 C LIG 1 2.792 2.064 -1.401 0.00 0.00 +0.111 A ATOM 46 C LIG 1 3.506 2.249 -2.571 0.00 0.00 +0.020 A ATOM 47 C LIG 1 4.880 2.043 -2.537 0.00 0.00 +0.003 A ATOM 48 C LIG 1 5.486 1.665 -1.342 0.00 0.00 +0.023 A ENDBRANCH 42 43 ENDBRANCH 35 42 ENDBRANCH 31 35 ENDBRANCH 30 32 BRANCH 30 49 ATOM 49 C LIG 1 1.217 -2.478 2.392 0.00 0.00 +0.015 C ATOM 50 C LIG 1 1.810 -3.810 1.910 0.00 0.00 +0.010 C BRANCH 49 51 ATOM 51 C LIG 1 1.621 -2.265 3.867 0.00 0.00 +0.002 C ATOM 52 C LIG 1 0.985 -1.056 4.535 0.00 0.00 +0.004 C ENDBRANCH 49 51 ENDBRANCH 30 49 ENDBRANCH 1 30 TORSDOF 19