REMARK Name = BDB041990 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.745 -0.275 0.708 0.00 0.00 +0.029 C ATOM 2 C LIG 1 -1.087 0.046 -0.750 0.00 0.00 +0.087 C ATOM 3 N LIG 1 -0.825 -1.113 -1.629 0.00 0.00 -0.292 N ATOM 4 C LIG 1 0.419 -1.533 -2.089 0.00 0.00 +0.247 C ATOM 5 O LIG 1 0.596 -2.559 -2.742 0.00 0.00 -0.270 OA ATOM 6 C LIG 1 -2.001 -1.872 -2.063 0.00 0.00 +0.124 C ATOM 7 C LIG 1 -3.157 -1.810 -1.050 0.00 0.00 +0.104 C ATOM 8 N LIG 1 -3.636 -0.439 -0.759 0.00 0.00 -0.288 NA ATOM 9 C LIG 1 -2.547 0.554 -0.904 0.00 0.00 +0.107 C ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 1.616 -0.726 -1.780 0.00 0.00 +0.037 A ATOM 11 C LIG 1 2.600 -1.281 -0.948 0.00 0.00 +0.019 A ATOM 12 C LIG 1 3.731 -0.526 -0.694 0.00 0.00 -0.017 A ATOM 13 C LIG 1 4.936 -0.855 0.122 0.00 0.00 +0.144 C ATOM 14 N LIG 1 5.708 0.379 0.064 0.00 0.00 -0.282 N ATOM 15 C LIG 1 5.164 1.289 -0.831 0.00 0.00 +0.248 C ATOM 16 O LIG 1 5.626 2.346 -1.213 0.00 0.00 -0.270 OA ATOM 17 C LIG 1 3.879 0.735 -1.272 0.00 0.00 +0.042 A ATOM 18 C LIG 1 2.939 1.288 -2.124 0.00 0.00 +0.014 A ATOM 19 C LIG 1 1.792 0.536 -2.388 0.00 0.00 +0.014 A BRANCH 14 20 ATOM 20 C LIG 1 7.079 0.437 0.560 0.00 0.00 +0.163 C ATOM 21 C LIG 1 8.083 0.020 -0.526 0.00 0.00 +0.240 C ATOM 22 O LIG 1 7.826 -0.795 -1.411 0.00 0.00 -0.273 OA ATOM 23 N LIG 1 9.358 0.522 -0.394 0.00 0.00 -0.255 N ATOM 24 H LIG 1 10.025 0.220 -1.090 0.00 0.00 +0.158 HD ATOM 25 C LIG 1 9.857 1.299 0.621 0.00 0.00 +0.219 C ATOM 26 O LIG 1 11.054 1.566 0.683 0.00 0.00 -0.275 OA ATOM 27 C LIG 1 8.882 1.723 1.694 0.00 0.00 +0.098 C ATOM 28 C LIG 1 7.462 1.793 1.153 0.00 0.00 +0.041 C ENDBRANCH 14 20 ENDBRANCH 4 10 BRANCH 8 29 ATOM 29 C LIG 1 -4.352 -0.350 0.545 0.00 0.00 +0.117 C BRANCH 29 30 ATOM 30 C LIG 1 -4.972 1.030 0.813 0.00 0.00 -0.026 A ATOM 31 C LIG 1 -5.607 1.769 -0.201 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -6.175 3.015 0.072 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -6.123 3.538 1.362 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -5.508 2.815 2.381 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -4.939 1.569 2.111 0.00 0.00 +0.005 A ENDBRANCH 29 30 BRANCH 29 36 ATOM 36 C LIG 1 -5.423 -1.434 0.733 0.00 0.00 -0.026 A ATOM 37 C LIG 1 -6.451 -1.625 -0.206 0.00 0.00 +0.005 A ATOM 38 C LIG 1 -7.421 -2.611 -0.013 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -7.380 -3.417 1.123 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -6.371 -3.238 2.067 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -5.400 -2.253 1.875 0.00 0.00 +0.005 A ENDBRANCH 29 36 ENDBRANCH 8 29 TORSDOF 5