REMARK Name = BDB044220 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.059 1.311 -1.506 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.665 1.547 0.345 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.371 1.072 -0.919 0.00 0.00 -0.302 N ATOM 4 H LIG 1 1.802 0.191 -1.180 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 0.962 2.363 0.941 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.920 0.922 0.980 0.00 0.00 +0.166 C BRANCH 6 8 ATOM 7 C LIG 1 4.387 2.834 1.416 0.00 0.00 +0.401 C ATOM 8 N LIG 1 3.498 1.916 1.877 0.00 0.00 -0.270 N ATOM 9 H LIG 1 2.912 2.268 2.624 0.00 0.00 +0.153 HD ATOM 10 O LIG 1 4.956 2.790 0.337 0.00 0.00 -0.226 OA BRANCH 7 11 ATOM 11 O LIG 1 4.527 3.813 2.344 0.00 0.00 -0.451 OA BRANCH 11 13 ATOM 12 C LIG 1 6.843 4.499 2.435 0.00 0.00 +0.048 C ATOM 13 C LIG 1 5.437 4.867 2.001 0.00 0.00 +0.230 C ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 14 ATOM 14 C LIG 1 2.498 -0.354 1.726 0.00 0.00 +0.067 C BRANCH 14 15 ATOM 15 C LIG 1 3.666 -1.265 2.028 0.00 0.00 -0.045 A ATOM 16 C LIG 1 4.500 -1.020 3.127 0.00 0.00 +0.004 A ATOM 17 C LIG 1 5.589 -1.853 3.389 0.00 0.00 +0.000 A ATOM 18 C LIG 1 5.853 -2.939 2.556 0.00 0.00 +0.000 A ATOM 19 C LIG 1 5.031 -3.190 1.460 0.00 0.00 +0.000 A ATOM 20 C LIG 1 3.943 -2.358 1.195 0.00 0.00 +0.004 A ENDBRANCH 14 15 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 C LIG 1 -0.875 0.144 -1.120 0.00 0.00 +0.234 C ATOM 22 N LIG 1 -2.217 0.403 -1.311 0.00 0.00 -0.308 N ATOM 23 H LIG 1 -2.481 1.243 -1.809 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 -0.449 -0.914 -0.656 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 -3.244 -0.623 -1.134 0.00 0.00 +0.104 C BRANCH 25 26 ATOM 26 C LIG 1 -4.119 -0.334 0.105 0.00 0.00 +0.028 C BRANCH 26 27 ATOM 27 C LIG 1 -3.412 -0.480 1.475 0.00 0.00 -0.009 C ATOM 28 C LIG 1 -4.472 -0.784 2.557 0.00 0.00 +0.003 C ATOM 29 C LIG 1 -3.870 -0.895 3.956 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -3.063 0.345 4.323 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -2.003 0.645 3.270 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -2.618 0.778 1.877 0.00 0.00 +0.003 C ENDBRANCH 26 27 ENDBRANCH 25 26 BRANCH 25 33 ATOM 33 C LIG 1 -4.106 -0.705 -2.427 0.00 0.00 +0.163 C BRANCH 33 34 ATOM 34 O LIG 1 -3.252 -0.765 -3.587 0.00 0.00 -0.387 OA ATOM 35 H LIG 1 -3.847 -1.047 -4.314 0.00 0.00 +0.210 HD ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 -5.117 -1.877 -2.492 0.00 0.00 +0.144 C BRANCH 36 37 ATOM 37 C LIG 1 -4.571 -3.280 -2.176 0.00 0.00 +0.030 C ATOM 38 C LIG 1 -3.441 -3.755 -3.079 0.00 0.00 +0.006 C ENDBRANCH 36 37 BRANCH 36 39 ATOM 39 O LIG 1 -5.670 -1.879 -3.821 0.00 0.00 -0.389 OA ATOM 40 H LIG 1 -6.355 -2.572 -3.850 0.00 0.00 +0.210 HD ENDBRANCH 36 39 ENDBRANCH 33 36 ENDBRANCH 25 33 ENDBRANCH 22 25 ENDBRANCH 1 21 BRANCH 1 41 ATOM 41 C LIG 1 0.126 1.577 -3.019 0.00 0.00 +0.034 C BRANCH 41 42 ATOM 42 C LIG 1 1.005 0.641 -3.876 0.00 0.00 -0.015 C ATOM 43 C LIG 1 1.057 1.174 -5.314 0.00 0.00 +0.007 C ATOM 44 C LIG 1 0.518 -0.806 -3.895 0.00 0.00 +0.007 C ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 18