REMARK Name = BDB043334 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.663 0.122 -1.496 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -0.549 0.237 -2.498 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.263 -0.694 -0.875 0.00 0.00 +0.242 C ATOM 4 O LIG 1 0.050 -1.276 0.185 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.616 -0.786 -1.620 0.00 0.00 +0.202 C ATOM 6 C LIG 1 1.476 -1.762 -2.782 0.00 0.00 +0.048 C BRANCH 5 7 ATOM 7 O LIG 1 2.678 -1.261 -0.793 0.00 0.00 -0.355 OA BRANCH 7 8 ATOM 8 C LIG 1 3.128 -0.276 0.148 0.00 0.00 +0.209 C BRANCH 8 9 ATOM 9 C LIG 1 4.287 0.591 -0.400 0.00 0.00 +0.245 C ATOM 10 N LIG 1 5.359 -0.016 -1.050 0.00 0.00 -0.299 N ATOM 11 C LIG 1 5.460 -1.450 -1.340 0.00 0.00 +0.108 C ATOM 12 C LIG 1 6.906 -1.891 -1.545 0.00 0.00 +0.019 C ATOM 13 C LIG 1 7.582 -1.124 -2.679 0.00 0.00 +0.003 C ATOM 14 C LIG 1 7.026 0.289 -2.857 0.00 0.00 +0.019 C ATOM 15 C LIG 1 6.430 0.839 -1.567 0.00 0.00 +0.108 C ATOM 16 O LIG 1 4.249 1.816 -0.236 0.00 0.00 -0.273 OA ENDBRANCH 8 9 BRANCH 8 17 ATOM 17 C LIG 1 3.543 -0.975 1.453 0.00 0.00 +0.076 C BRANCH 17 18 ATOM 18 C LIG 1 3.152 -0.179 2.677 0.00 0.00 -0.044 A ATOM 19 C LIG 1 1.865 -0.306 3.218 0.00 0.00 +0.004 A ATOM 20 C LIG 1 1.490 0.445 4.332 0.00 0.00 +0.000 A ATOM 21 C LIG 1 2.395 1.331 4.913 0.00 0.00 +0.000 A ATOM 22 C LIG 1 3.675 1.469 4.378 0.00 0.00 +0.000 A ATOM 23 C LIG 1 4.052 0.720 3.263 0.00 0.00 +0.004 A ENDBRANCH 17 18 ENDBRANCH 8 17 ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 3 5 BRANCH 1 24 ATOM 24 C LIG 1 -2.053 0.232 -1.026 0.00 0.00 +0.104 C BRANCH 24 25 ATOM 25 C LIG 1 -2.966 0.480 -2.261 0.00 0.00 +0.163 C BRANCH 25 26 ATOM 26 O LIG 1 -2.612 -0.453 -3.305 0.00 0.00 -0.387 OA ATOM 27 H LIG 1 -3.392 -0.486 -3.898 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 -4.494 0.400 -2.013 0.00 0.00 +0.145 C BRANCH 28 29 ATOM 29 O LIG 1 -5.117 0.650 -3.285 0.00 0.00 -0.389 OA ATOM 30 H LIG 1 -5.043 1.605 -3.466 0.00 0.00 +0.210 HD ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 -4.979 -0.972 -1.516 0.00 0.00 +0.037 C BRANCH 31 33 ATOM 32 C LIG 1 -7.486 -0.588 -1.952 0.00 0.00 +0.007 C ATOM 33 C LIG 1 -6.411 -0.964 -0.932 0.00 0.00 -0.015 C ATOM 34 C LIG 1 -6.728 -2.339 -0.338 0.00 0.00 +0.007 C ENDBRANCH 31 33 ENDBRANCH 28 31 ENDBRANCH 25 28 ENDBRANCH 24 25 BRANCH 24 35 ATOM 35 C LIG 1 -2.215 1.381 -0.003 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 -1.561 1.175 1.383 0.00 0.00 -0.009 C ATOM 37 C LIG 1 -2.173 0.008 2.179 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -3.585 0.300 2.685 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -3.633 1.589 3.500 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -3.044 2.770 2.736 0.00 0.00 +0.000 C ATOM 41 C LIG 1 -1.638 2.466 2.222 0.00 0.00 +0.003 C ENDBRANCH 35 36 ENDBRANCH 24 35 ENDBRANCH 1 24 TORSDOF 15