REMARK Name = BDB044647 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.421 0.033 -1.056 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.800 -0.476 -0.112 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.984 0.497 -0.335 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.602 -1.001 -0.555 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.374 -2.212 -0.583 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.936 -1.341 0.230 0.00 0.00 +0.114 C BRANCH 6 7 ATOM 7 C LIG 1 -3.755 -0.744 1.394 0.00 0.00 +0.029 C BRANCH 7 8 ATOM 8 C LIG 1 -4.799 0.344 1.061 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -4.170 1.629 0.492 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -5.038 2.879 0.664 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -6.516 2.542 0.783 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -6.789 1.637 1.983 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -5.635 0.681 2.306 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.756 -1.727 -1.024 0.00 0.00 +0.248 C BRANCH 14 15 ATOM 15 O LIG 1 -2.871 -2.106 -2.112 0.00 0.00 -0.378 OA ATOM 16 H LIG 1 -2.296 -2.815 -1.748 0.00 0.00 +0.211 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 P LIG 1 -4.888 -3.107 -0.714 0.00 0.00 +0.362 P ATOM 18 O LIG 1 -5.903 -2.905 0.370 0.00 0.00 -0.256 OA BRANCH 17 19 ATOM 19 O LIG 1 -3.898 -4.360 -0.466 0.00 0.00 -0.309 OA ATOM 20 C LIG 1 -4.504 -5.587 -0.108 0.00 0.00 +0.204 C ENDBRANCH 17 19 BRANCH 17 22 ATOM 21 C LIG 1 -6.604 -2.656 -2.602 0.00 0.00 +0.204 C ATOM 22 O LIG 1 -5.536 -3.465 -2.151 0.00 0.00 -0.309 OA ENDBRANCH 17 22 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 23 ATOM 23 N LIG 1 1.744 -0.541 -0.819 0.00 0.00 -0.302 N ATOM 24 H LIG 1 1.812 -1.554 -0.824 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 2.854 0.245 -0.630 0.00 0.00 +0.234 C ATOM 26 O LIG 1 2.798 1.476 -0.668 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C LIG 1 4.187 -0.507 -0.445 0.00 0.00 +0.165 C BRANCH 27 28 ATOM 28 N LIG 1 5.245 0.494 -0.303 0.00 0.00 -0.288 N ATOM 29 H LIG 1 4.904 1.445 -0.315 0.00 0.00 +0.151 HD ATOM 30 C LIG 1 6.494 0.283 -0.807 0.00 0.00 +0.303 C ATOM 31 N LIG 1 7.381 1.325 -0.633 0.00 0.00 -0.281 N ATOM 32 C LIG 1 7.147 2.492 0.227 0.00 0.00 +0.137 C ATOM 33 C LIG 1 8.258 3.537 0.081 0.00 0.00 +0.179 C ATOM 34 O LIG 1 9.565 3.020 0.361 0.00 0.00 -0.377 OA ATOM 35 C LIG 1 9.748 1.650 -0.032 0.00 0.00 +0.179 C ATOM 36 C LIG 1 8.762 1.173 -1.101 0.00 0.00 +0.137 C ATOM 37 O LIG 1 6.798 -0.775 -1.349 0.00 0.00 -0.253 OA ENDBRANCH 27 28 BRANCH 27 38 ATOM 38 C LIG 1 4.177 -1.518 0.714 0.00 0.00 +0.067 C BRANCH 38 39 ATOM 39 C LIG 1 3.831 -0.936 2.067 0.00 0.00 -0.045 A ATOM 40 C LIG 1 4.806 -0.269 2.822 0.00 0.00 +0.004 A ATOM 41 C LIG 1 4.488 0.278 4.066 0.00 0.00 +0.000 A ATOM 42 C LIG 1 3.194 0.162 4.568 0.00 0.00 +0.000 A ATOM 43 C LIG 1 2.218 -0.503 3.828 0.00 0.00 +0.000 A ATOM 44 C LIG 1 2.534 -1.051 2.585 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 27 38 ENDBRANCH 25 27 ENDBRANCH 1 23 BRANCH 1 45 ATOM 45 C LIG 1 0.216 0.316 -2.553 0.00 0.00 +0.086 C BRANCH 45 46 ATOM 46 C LIG 1 -1.052 1.036 -2.856 0.00 0.00 +0.038 A ATOM 47 N LIG 1 -2.183 0.403 -3.312 0.00 0.00 -0.348 N ATOM 48 H LIG 1 -2.313 -0.598 -3.430 0.00 0.00 +0.166 HD ATOM 49 C LIG 1 -3.147 1.356 -3.477 0.00 0.00 +0.196 A ATOM 50 N LIG 1 -2.708 2.548 -3.147 0.00 0.00 -0.244 NA ATOM 51 C LIG 1 -1.399 2.368 -2.784 0.00 0.00 +0.133 A ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 16