REMARK Name = BDB052878 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.764 -0.860 0.453 0.00 0.00 +0.025 C ATOM 2 C LIG 1 -1.346 -1.312 1.797 0.00 0.00 +0.011 C ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.737 -1.207 0.318 0.00 0.00 +0.027 C BRANCH 3 4 ATOM 4 C LIG 1 1.673 -0.582 1.377 0.00 0.00 +0.080 C BRANCH 4 5 ATOM 5 N LIG 1 1.563 0.881 1.344 0.00 0.00 -0.325 NA ATOM 6 H LIG 1 2.285 1.294 1.937 0.00 0.00 +0.119 HD ATOM 7 H LIG 1 0.672 1.171 1.745 0.00 0.00 +0.119 HD ENDBRANCH 4 5 BRANCH 4 8 ATOM 8 C LIG 1 3.160 -1.038 1.226 0.00 0.00 +0.132 C BRANCH 8 9 ATOM 9 O LIG 1 3.262 -2.460 1.373 0.00 0.00 -0.390 OA ATOM 10 H LIG 1 2.905 -2.871 0.568 0.00 0.00 +0.210 HD ENDBRANCH 8 9 BRANCH 8 11 ATOM 11 C LIG 1 3.833 -0.614 -0.093 0.00 0.00 +0.045 C BRANCH 11 12 ATOM 12 C LIG 1 5.343 -0.927 -0.111 0.00 0.00 +0.074 C ATOM 13 C LIG 1 5.910 -0.705 -1.514 0.00 0.00 +0.017 C BRANCH 12 16 ATOM 14 N LIG 1 7.408 -0.488 1.103 0.00 0.00 -0.315 N ATOM 15 H LIG 1 7.620 -1.448 0.861 0.00 0.00 +0.149 HD ATOM 16 C LIG 1 6.114 -0.058 0.884 0.00 0.00 +0.216 C ATOM 17 O LIG 1 5.639 0.938 1.421 0.00 0.00 -0.276 OA BRANCH 14 18 ATOM 18 C LIG 1 8.236 0.151 2.107 0.00 0.00 +0.104 C BRANCH 18 19 ATOM 19 C LIG 1 9.703 -0.228 1.933 0.00 0.00 +0.018 C BRANCH 19 21 ATOM 20 C LIG 1 10.699 1.849 3.028 0.00 0.00 +0.004 C ATOM 21 C LIG 1 10.608 0.331 3.031 0.00 0.00 -0.002 C ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 12 16 ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 22 ATOM 22 C LIG 1 -1.540 -1.498 -0.713 0.00 0.00 +0.235 C BRANCH 22 23 ATOM 23 O LIG 1 -2.905 -1.064 -0.664 0.00 0.00 -0.461 OA BRANCH 23 24 ATOM 24 C LIG 1 -3.703 -1.600 -1.637 0.00 0.00 +0.341 C ATOM 25 O LIG 1 -3.305 -2.391 -2.485 0.00 0.00 -0.245 OA BRANCH 24 26 ATOM 26 C LIG 1 -5.081 -1.131 -1.548 0.00 0.00 +0.084 A ATOM 27 C LIG 1 -6.184 -1.485 -2.392 0.00 0.00 +0.014 A ATOM 28 C LIG 1 -7.314 -0.792 -1.938 0.00 0.00 +0.050 A ATOM 29 C LIG 1 -8.567 -0.929 -2.559 0.00 0.00 +0.026 A ATOM 30 C LIG 1 -8.672 -1.783 -3.661 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -7.566 -2.479 -4.132 0.00 0.00 +0.001 A ATOM 32 N LIG 1 -6.910 -0.033 -0.858 0.00 0.00 -0.341 N ATOM 33 C LIG 1 -6.323 -2.339 -3.509 0.00 0.00 +0.011 A ATOM 34 C LIG 1 -5.577 -0.242 -0.609 0.00 0.00 +0.102 A BRANCH 32 35 ATOM 35 C LIG 1 -7.762 0.832 -0.047 0.00 0.00 +0.157 C BRANCH 35 36 ATOM 36 C LIG 1 -7.517 2.293 -0.333 0.00 0.00 -0.028 A ATOM 37 C LIG 1 -7.867 2.853 -1.571 0.00 0.00 +0.005 A ATOM 38 C LIG 1 -7.641 4.206 -1.827 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -7.066 5.016 -0.850 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -6.714 4.473 0.384 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -6.938 3.119 0.643 0.00 0.00 +0.005 A ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 17