REMARK Name = BDB044223 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.609 -1.204 -1.422 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.374 0.221 -0.462 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.886 -1.043 -0.719 0.00 0.00 -0.302 N ATOM 4 H LIG 1 2.129 -1.774 -0.065 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 1.839 1.242 -0.894 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.642 0.270 0.414 0.00 0.00 +0.162 C BRANCH 6 8 ATOM 7 C LIG 1 5.668 1.677 0.164 0.00 0.00 +0.401 C ATOM 8 N LIG 1 4.328 1.505 0.054 0.00 0.00 -0.270 N ATOM 9 H LIG 1 3.785 2.265 -0.339 0.00 0.00 +0.153 HD ATOM 10 O LIG 1 6.456 0.837 0.571 0.00 0.00 -0.226 OA BRANCH 7 11 ATOM 11 O LIG 1 5.993 2.925 -0.251 0.00 0.00 -0.451 OA BRANCH 11 13 ATOM 12 C LIG 1 7.588 4.673 -0.586 0.00 0.00 +0.048 C ATOM 13 C LIG 1 7.390 3.231 -0.159 0.00 0.00 +0.230 C ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 14 ATOM 14 C LIG 1 3.313 0.276 1.915 0.00 0.00 +0.035 C BRANCH 14 15 ATOM 15 C LIG 1 2.857 -1.065 2.525 0.00 0.00 -0.015 C ATOM 16 C LIG 1 2.544 -0.873 4.013 0.00 0.00 +0.007 C ATOM 17 C LIG 1 3.896 -2.177 2.356 0.00 0.00 +0.007 C ENDBRANCH 14 15 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 C LIG 1 -0.522 -1.080 -0.391 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -1.733 -0.669 -0.900 0.00 0.00 -0.308 N ATOM 20 H LIG 1 -1.835 -0.585 -1.907 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -0.386 -1.393 0.793 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -2.933 -0.518 -0.065 0.00 0.00 +0.104 C BRANCH 22 23 ATOM 23 C LIG 1 -3.842 0.579 -0.651 0.00 0.00 +0.028 C BRANCH 23 24 ATOM 24 C LIG 1 -3.145 1.923 -0.988 0.00 0.00 -0.009 C ATOM 25 C LIG 1 -4.159 2.931 -1.564 0.00 0.00 +0.003 C ATOM 26 C LIG 1 -5.103 3.506 -0.510 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -4.344 4.094 0.675 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -3.349 3.100 1.266 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -2.402 2.560 0.198 0.00 0.00 +0.003 C ENDBRANCH 23 24 ENDBRANCH 22 23 BRANCH 22 30 ATOM 30 C LIG 1 -3.635 -1.907 0.124 0.00 0.00 +0.163 C BRANCH 30 31 ATOM 31 O LIG 1 -2.728 -2.848 0.720 0.00 0.00 -0.387 OA ATOM 32 H LIG 1 -1.946 -2.360 1.051 0.00 0.00 +0.210 HD ENDBRANCH 30 31 BRANCH 30 33 ATOM 33 C LIG 1 -4.944 -1.839 0.957 0.00 0.00 +0.144 C BRANCH 33 34 ATOM 34 C LIG 1 -5.444 -3.207 1.459 0.00 0.00 +0.030 C ATOM 35 C LIG 1 -4.843 -3.623 2.794 0.00 0.00 +0.006 C ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 O LIG 1 -5.980 -1.279 0.137 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 -6.782 -1.209 0.683 0.00 0.00 +0.210 HD ENDBRANCH 33 36 ENDBRANCH 30 33 ENDBRANCH 22 30 ENDBRANCH 19 22 ENDBRANCH 1 18 BRANCH 1 38 ATOM 38 C LIG 1 0.485 -2.578 -2.095 0.00 0.00 +0.088 C BRANCH 38 39 ATOM 39 C LIG 1 1.345 -2.692 -3.303 0.00 0.00 +0.061 A ATOM 40 N LIG 1 1.019 -2.015 -4.456 0.00 0.00 -0.241 NA ATOM 41 C LIG 1 1.974 -2.302 -5.310 0.00 0.00 +0.196 A ATOM 42 N LIG 1 2.901 -3.146 -4.764 0.00 0.00 -0.351 N ATOM 43 H LIG 1 3.722 -3.506 -5.231 0.00 0.00 +0.166 HD ATOM 44 C LIG 1 2.504 -3.417 -3.483 0.00 0.00 +0.107 A ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 18