REMARK Name = BDB044759 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.768 -0.736 0.419 0.00 0.00 -0.308 N ATOM 2 H LIG 1 1.462 0.017 0.475 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.438 -0.498 1.041 0.00 0.00 +0.243 C ATOM 4 O LIG 1 -1.450 -1.157 0.810 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.421 0.679 2.038 0.00 0.00 +0.213 C BRANCH 5 6 ATOM 6 O LIG 1 -1.712 1.134 2.407 0.00 0.00 -0.295 OA BRANCH 6 7 ATOM 7 P LIG 1 -2.632 1.718 1.222 0.00 0.00 +0.331 P ATOM 8 O LIG 1 -1.941 2.002 -0.074 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O LIG 1 -3.180 3.058 1.927 0.00 0.00 -0.324 OA ATOM 10 H LIG 1 -3.863 2.926 2.607 0.00 0.00 +0.220 HD ENDBRANCH 7 9 BRANCH 7 11 ATOM 11 C LIG 1 -4.075 0.670 1.140 0.00 0.00 +0.127 C BRANCH 11 12 ATOM 12 C LIG 1 -4.978 0.904 -0.067 0.00 0.00 +0.017 C BRANCH 12 13 ATOM 13 C LIG 1 -5.515 2.334 -0.147 0.00 0.00 +0.036 C BRANCH 13 14 ATOM 14 C LIG 1 -6.552 2.477 -1.233 0.00 0.00 -0.047 A ATOM 15 C LIG 1 -6.167 2.518 -2.581 0.00 0.00 +0.003 A ATOM 16 C LIG 1 -7.126 2.642 -3.587 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -8.477 2.728 -3.256 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -8.870 2.686 -1.920 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -7.913 2.559 -0.912 0.00 0.00 +0.003 A ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 7 11 ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 20 ATOM 20 C LIG 1 0.400 0.347 3.290 0.00 0.00 +0.041 C BRANCH 20 21 ATOM 21 C LIG 1 -0.042 -0.881 4.100 0.00 0.00 +0.003 C BRANCH 21 22 ATOM 22 C LIG 1 -1.359 -0.721 4.864 0.00 0.00 -0.003 C ATOM 23 C LIG 1 -2.510 -1.485 4.228 0.00 0.00 +0.004 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 5 20 ENDBRANCH 3 5 BRANCH 1 24 ATOM 24 C LIG 1 0.876 -1.635 -0.734 0.00 0.00 +0.102 C BRANCH 24 25 ATOM 25 C LIG 1 1.862 -1.024 -1.775 0.00 0.00 +0.135 C BRANCH 25 26 ATOM 26 O LIG 1 3.179 -0.889 -1.253 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 3.245 -1.375 -0.411 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 1.339 0.325 -2.333 0.00 0.00 +0.045 C BRANCH 28 29 ATOM 29 C LIG 1 2.265 1.557 -2.325 0.00 0.00 +0.074 C ATOM 30 C LIG 1 3.535 1.368 -3.155 0.00 0.00 +0.017 C BRANCH 29 33 ATOM 31 N LIG 1 3.187 3.291 -0.876 0.00 0.00 -0.315 N ATOM 32 H LIG 1 3.248 3.824 -1.732 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 2.572 2.057 -0.910 0.00 0.00 +0.216 C ATOM 34 O LIG 1 2.266 1.452 0.115 0.00 0.00 -0.276 OA BRANCH 31 35 ATOM 35 C LIG 1 3.442 3.977 0.373 0.00 0.00 +0.104 C BRANCH 35 36 ATOM 36 C LIG 1 4.664 3.445 1.125 0.00 0.00 +0.018 C BRANCH 36 38 ATOM 37 C LIG 1 6.383 3.338 -0.776 0.00 0.00 +0.004 C ATOM 38 C LIG 1 6.005 3.934 0.572 0.00 0.00 -0.002 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 24 25 BRANCH 24 39 ATOM 39 C LIG 1 1.234 -3.047 -0.216 0.00 0.00 +0.028 C BRANCH 39 40 ATOM 40 C LIG 1 1.304 -4.144 -1.306 0.00 0.00 -0.009 C ATOM 41 C LIG 1 2.734 -4.396 -1.821 0.00 0.00 +0.003 C ATOM 42 C LIG 1 3.639 -5.089 -0.802 0.00 0.00 +0.000 C ATOM 43 C LIG 1 3.013 -6.370 -0.260 0.00 0.00 +0.000 C ATOM 44 C LIG 1 1.601 -6.135 0.265 0.00 0.00 +0.000 C ATOM 45 C LIG 1 0.717 -5.472 -0.788 0.00 0.00 +0.003 C ENDBRANCH 39 40 ENDBRANCH 24 39 ENDBRANCH 1 24 TORSDOF 22