REMARK Name = BDB043137 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.275 0.690 0.737 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.408 0.624 -0.505 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.699 0.343 0.650 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -1.948 -0.529 1.114 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -2.074 1.512 -1.287 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.723 -0.169 -0.642 0.00 0.00 +0.166 C BRANCH 6 8 ATOM 7 C LIG 1 -4.977 0.536 1.365 0.00 0.00 +0.401 C ATOM 8 N LIG 1 -4.769 0.601 0.024 0.00 0.00 -0.269 N ATOM 9 H LIG 1 -5.171 1.404 -0.441 0.00 0.00 +0.153 HD ATOM 10 O LIG 1 -4.359 -0.187 2.130 0.00 0.00 -0.226 OA BRANCH 7 11 ATOM 11 O LIG 1 -5.952 1.409 1.698 0.00 0.00 -0.445 OA BRANCH 11 13 ATOM 12 C LIG 1 -5.345 2.006 4.008 0.00 0.00 +0.055 C ATOM 13 C LIG 1 -6.439 1.502 3.062 0.00 0.00 +0.107 C ATOM 14 C LIG 1 -7.561 2.550 3.007 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -7.036 0.173 3.536 0.00 0.00 +0.055 C ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 16 ATOM 16 C LIG 1 -4.085 -0.396 -2.116 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 -3.155 -1.358 -2.815 0.00 0.00 -0.045 A ATOM 18 C LIG 1 -3.267 -2.739 -2.603 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -2.397 -3.625 -3.241 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -1.410 -3.140 -4.098 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -1.290 -1.770 -4.315 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -2.155 -0.882 -3.674 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 0.496 -0.561 0.278 0.00 0.00 +0.234 C ATOM 24 N LIG 1 1.752 -0.314 -0.231 0.00 0.00 -0.308 N ATOM 25 H LIG 1 1.982 0.648 -0.487 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 0.038 -1.694 0.421 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 2.569 -1.368 -0.849 0.00 0.00 +0.102 C BRANCH 27 28 ATOM 28 C LIG 1 2.067 -1.548 -2.305 0.00 0.00 +0.028 C BRANCH 28 29 ATOM 29 C LIG 1 2.615 -2.664 -3.216 0.00 0.00 -0.009 C ATOM 30 C LIG 1 3.908 -2.296 -3.954 0.00 0.00 +0.003 C ATOM 31 C LIG 1 4.237 -3.309 -5.056 0.00 0.00 +0.000 C ATOM 32 C LIG 1 3.726 -4.723 -4.769 0.00 0.00 +0.000 C ATOM 33 C LIG 1 3.651 -5.008 -3.276 0.00 0.00 +0.000 C ATOM 34 C LIG 1 2.698 -4.050 -2.554 0.00 0.00 +0.003 C ENDBRANCH 28 29 ENDBRANCH 27 28 BRANCH 27 35 ATOM 35 C LIG 1 4.090 -1.054 -0.731 0.00 0.00 +0.143 C BRANCH 35 36 ATOM 36 O LIG 1 4.835 -2.272 -0.871 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 5.759 -2.034 -1.060 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 4.494 -0.467 0.630 0.00 0.00 +0.129 C BRANCH 38 39 ATOM 39 C LIG 1 4.189 1.015 0.756 0.00 0.00 +0.220 C ATOM 40 N LIG 1 4.546 1.506 2.000 0.00 0.00 -0.285 N ATOM 41 H LIG 1 4.923 0.839 2.663 0.00 0.00 +0.155 HD ATOM 42 O LIG 1 3.666 1.648 -0.157 0.00 0.00 -0.275 OA BRANCH 40 43 ATOM 43 C LIG 1 4.403 2.825 2.476 0.00 0.00 +0.033 A ATOM 44 C LIG 1 4.765 3.064 3.809 0.00 0.00 +0.023 A ATOM 45 C LIG 1 4.639 4.339 4.365 0.00 0.00 +0.002 A ATOM 46 C LIG 1 4.153 5.390 3.592 0.00 0.00 +0.000 A ATOM 47 C LIG 1 3.799 5.165 2.265 0.00 0.00 +0.002 A ATOM 48 C LIG 1 3.925 3.888 1.708 0.00 0.00 +0.023 A ENDBRANCH 40 43 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 27 35 ENDBRANCH 24 27 ENDBRANCH 1 23 BRANCH 1 49 ATOM 49 C LIG 1 0.156 1.026 2.171 0.00 0.00 +0.086 C BRANCH 49 50 ATOM 50 C LIG 1 -0.403 2.317 2.665 0.00 0.00 +0.038 A ATOM 51 N LIG 1 -1.750 2.583 2.717 0.00 0.00 -0.348 N ATOM 52 H LIG 1 -2.489 1.961 2.415 0.00 0.00 +0.166 HD ATOM 53 C LIG 1 -1.901 3.850 3.199 0.00 0.00 +0.196 A ATOM 54 N LIG 1 -0.744 4.399 3.487 0.00 0.00 -0.244 NA ATOM 55 C LIG 1 0.195 3.457 3.158 0.00 0.00 +0.133 A ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 18