REMARK Name = BDB044133 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.134 -1.025 -0.814 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.753 -1.071 0.464 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.088 -0.789 0.292 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -2.476 -0.803 -0.653 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.325 -1.470 1.550 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.056 -0.884 1.373 0.00 0.00 +0.103 C BRANCH 6 7 ATOM 7 C LIG 1 -4.224 0.104 1.155 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.913 1.620 1.230 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -3.272 2.044 2.562 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -3.111 3.563 2.643 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -2.332 4.114 1.450 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -2.945 3.674 0.122 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -3.087 2.153 0.050 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.496 -2.365 1.657 0.00 0.00 +0.156 C BRANCH 14 15 ATOM 15 O LIG 1 -4.864 -2.498 2.044 0.00 0.00 -0.388 OA ATOM 16 H LIG 1 -4.968 -2.064 2.910 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -3.179 -3.440 0.624 0.00 0.00 +0.199 C BRANCH 17 18 ATOM 18 S LIG 1 -3.913 -3.281 -0.989 0.00 0.00 -0.026 S ATOM 19 O LIG 1 -3.751 -1.915 -1.457 0.00 0.00 -0.174 OA ATOM 20 O LIG 1 -3.317 -4.348 -1.778 0.00 0.00 -0.174 OA BRANCH 18 21 ATOM 21 C LIG 1 -5.677 -3.662 -0.777 0.00 0.00 +0.124 C ATOM 22 C LIG 1 -6.162 -4.593 -1.890 0.00 0.00 +0.031 C ATOM 23 C LIG 1 -6.538 -2.404 -0.757 0.00 0.00 +0.031 C ENDBRANCH 18 21 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 N LIG 1 1.540 -1.026 -0.398 0.00 0.00 -0.304 N ATOM 25 H LIG 1 1.913 -1.929 -0.137 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 2.096 0.061 0.256 0.00 0.00 +0.217 C ATOM 27 O LIG 1 1.501 1.122 0.419 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 3.516 -0.185 0.758 0.00 0.00 +0.084 C BRANCH 28 29 ATOM 29 C LIG 1 3.937 0.915 1.751 0.00 0.00 +0.048 C BRANCH 29 30 ATOM 30 C LIG 1 5.209 0.595 2.504 0.00 0.00 -0.047 A ATOM 31 C LIG 1 5.229 -0.418 3.472 0.00 0.00 +0.003 A ATOM 32 C LIG 1 6.407 -0.720 4.158 0.00 0.00 +0.000 A ATOM 33 C LIG 1 7.573 -0.009 3.886 0.00 0.00 +0.000 A ATOM 34 C LIG 1 7.561 1.009 2.935 0.00 0.00 +0.000 A ATOM 35 C LIG 1 6.385 1.312 2.249 0.00 0.00 +0.003 A ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 C LIG 1 4.502 -0.412 -0.410 0.00 0.00 +0.048 C BRANCH 36 37 ATOM 37 C LIG 1 5.004 0.798 -1.169 0.00 0.00 -0.047 A ATOM 38 C LIG 1 4.134 1.737 -1.738 0.00 0.00 +0.003 A ATOM 39 C LIG 1 4.631 2.830 -2.454 0.00 0.00 +0.000 A ATOM 40 C LIG 1 6.003 2.988 -2.628 0.00 0.00 +0.000 A ATOM 41 C LIG 1 6.881 2.055 -2.083 0.00 0.00 +0.000 A ATOM 42 C LIG 1 6.385 0.967 -1.363 0.00 0.00 +0.003 A ENDBRANCH 36 37 ENDBRANCH 28 36 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 43 ATOM 43 C LIG 1 -0.193 0.058 -1.862 0.00 0.00 +0.034 C BRANCH 43 45 ATOM 44 C LIG 1 -0.426 0.688 -4.288 0.00 0.00 +0.007 C ATOM 45 C LIG 1 0.019 -0.412 -3.320 0.00 0.00 -0.015 C ATOM 46 C LIG 1 1.466 -0.805 -3.621 0.00 0.00 +0.007 C ENDBRANCH 43 45 ENDBRANCH 1 43 TORSDOF 17