REMARK Name = BDB044771 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.197 -1.398 -1.915 0.00 0.00 -0.308 N ATOM 2 H LIG 1 1.006 -0.974 -2.814 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.259 -1.224 -0.913 0.00 0.00 +0.243 C ATOM 4 O LIG 1 0.529 -1.452 0.267 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.148 -0.793 -1.393 0.00 0.00 +0.214 C BRANCH 5 6 ATOM 6 C LIG 1 -1.117 0.530 -2.180 0.00 0.00 +0.042 C BRANCH 6 7 ATOM 7 C LIG 1 -2.490 1.128 -2.512 0.00 0.00 +0.003 C BRANCH 7 8 ATOM 8 C LIG 1 -3.440 0.209 -3.282 0.00 0.00 -0.003 C ATOM 9 C LIG 1 -2.901 -0.216 -4.638 0.00 0.00 +0.004 C ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 10 ATOM 10 O LIG 1 -2.137 -0.760 -0.382 0.00 0.00 -0.286 OA BRANCH 10 11 ATOM 11 P LIG 1 -1.914 0.079 0.976 0.00 0.00 +0.385 P ATOM 12 O LIG 1 -0.764 1.044 0.924 0.00 0.00 -0.244 OA BRANCH 11 13 ATOM 13 O LIG 1 -3.314 0.850 1.141 0.00 0.00 -0.388 OA BRANCH 13 14 ATOM 14 C LIG 1 -4.515 0.254 1.103 0.00 0.00 +0.345 C ATOM 15 O LIG 1 -4.712 -0.947 1.026 0.00 0.00 -0.245 OA BRANCH 14 16 ATOM 16 C LIG 1 -5.604 1.264 1.151 0.00 0.00 +0.059 A ATOM 17 C LIG 1 -5.359 2.641 1.046 0.00 0.00 +0.015 A ATOM 18 C LIG 1 -6.422 3.547 1.085 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -7.730 3.085 1.225 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -7.982 1.718 1.329 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -6.922 0.808 1.290 0.00 0.00 +0.015 A ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 11 13 BRANCH 11 22 ATOM 22 C LIG 1 -1.840 -1.120 2.300 0.00 0.00 +0.141 C BRANCH 22 23 ATOM 23 C LIG 1 -1.224 -0.622 3.607 0.00 0.00 +0.018 C BRANCH 23 24 ATOM 24 C LIG 1 -1.868 0.635 4.205 0.00 0.00 +0.036 C BRANCH 24 25 ATOM 25 C LIG 1 -3.342 0.583 4.528 0.00 0.00 -0.047 A ATOM 26 C LIG 1 -4.082 1.777 4.493 0.00 0.00 +0.003 A ATOM 27 C LIG 1 -5.445 1.786 4.794 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -6.089 0.603 5.141 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -5.363 -0.584 5.209 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -3.997 -0.593 4.915 0.00 0.00 +0.003 A ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 11 22 ENDBRANCH 10 11 ENDBRANCH 5 10 ENDBRANCH 3 5 BRANCH 1 31 ATOM 31 C LIG 1 2.606 -1.660 -1.597 0.00 0.00 +0.102 C BRANCH 31 32 ATOM 32 C LIG 1 3.214 -2.629 -2.638 0.00 0.00 +0.028 C BRANCH 32 33 ATOM 33 C LIG 1 3.347 -2.090 -4.085 0.00 0.00 -0.009 C ATOM 34 C LIG 1 3.028 -3.219 -5.090 0.00 0.00 +0.003 C ATOM 35 C LIG 1 3.549 -2.896 -6.484 0.00 0.00 +0.000 C ATOM 36 C LIG 1 5.072 -2.768 -6.499 0.00 0.00 +0.000 C ATOM 37 C LIG 1 5.660 -2.377 -5.143 0.00 0.00 +0.000 C ATOM 38 C LIG 1 4.728 -1.455 -4.364 0.00 0.00 +0.003 C ENDBRANCH 32 33 ENDBRANCH 31 32 BRANCH 31 39 ATOM 39 C LIG 1 3.392 -0.333 -1.374 0.00 0.00 +0.135 C BRANCH 39 40 ATOM 40 O LIG 1 2.604 0.635 -0.679 0.00 0.00 -0.390 OA ATOM 41 H LIG 1 2.082 0.188 0.014 0.00 0.00 +0.210 HD ENDBRANCH 39 40 BRANCH 39 42 ATOM 42 C LIG 1 4.728 -0.534 -0.633 0.00 0.00 +0.045 C BRANCH 42 43 ATOM 43 C LIG 1 4.577 -0.779 0.882 0.00 0.00 +0.074 C ATOM 44 C LIG 1 5.731 -1.638 1.405 0.00 0.00 +0.017 C BRANCH 43 47 ATOM 45 N LIG 1 3.899 0.417 2.888 0.00 0.00 -0.315 N ATOM 46 H LIG 1 3.366 -0.422 3.082 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 4.568 0.525 1.684 0.00 0.00 +0.216 C ATOM 48 O LIG 1 5.173 1.534 1.337 0.00 0.00 -0.276 OA BRANCH 45 49 ATOM 49 C LIG 1 3.792 1.520 3.819 0.00 0.00 +0.104 C BRANCH 49 50 ATOM 50 C LIG 1 2.429 2.209 3.767 0.00 0.00 +0.018 C BRANCH 50 52 ATOM 51 C LIG 1 0.885 3.755 2.513 0.00 0.00 +0.004 C ATOM 52 C LIG 1 2.193 2.978 2.466 0.00 0.00 -0.002 C ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 45 49 ENDBRANCH 43 47 ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 31 39 ENDBRANCH 1 31 TORSDOF 24