REMARK Name = BDB046176 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.855 2.469 -0.157 0.00 0.00 -0.492 OA ENDROOT BRANCH 1 10 ATOM 2 C LIG 1 2.362 1.322 -1.563 0.00 0.00 +0.040 A ATOM 3 C LIG 1 3.594 0.663 -1.672 0.00 0.00 +0.174 A ATOM 4 C LIG 1 4.503 0.489 -0.643 0.00 0.00 +0.049 A ATOM 5 C LIG 1 5.577 -0.241 -1.239 0.00 0.00 +0.121 A ATOM 6 N LIG 1 5.325 -0.468 -2.540 0.00 0.00 -0.077 NA ATOM 7 C LIG 1 4.195 1.030 0.617 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.970 1.694 0.784 0.00 0.00 +0.047 A ATOM 9 O LIG 1 4.090 0.089 -2.800 0.00 0.00 -0.354 OA ATOM 10 C LIG 1 2.062 1.822 -0.276 0.00 0.00 +0.127 A BRANCH 5 11 ATOM 11 C LIG 1 6.815 -0.713 -0.623 0.00 0.00 +0.004 A ATOM 12 C LIG 1 8.024 -0.642 -1.332 0.00 0.00 +0.010 A ATOM 13 C LIG 1 9.215 -1.081 -0.749 0.00 0.00 +0.001 A ATOM 14 C LIG 1 9.210 -1.600 0.546 0.00 0.00 +0.000 A ATOM 15 C LIG 1 8.014 -1.689 1.254 0.00 0.00 +0.001 A ATOM 16 C LIG 1 6.820 -1.250 0.673 0.00 0.00 +0.010 A ENDBRANCH 5 11 BRANCH 2 17 ATOM 17 C LIG 1 1.400 1.432 -2.717 0.00 0.00 +0.042 C BRANCH 17 19 ATOM 18 C LIG 1 -0.565 0.373 -3.887 0.00 0.00 +0.004 C ATOM 19 C LIG 1 0.431 0.249 -2.745 0.00 0.00 +0.001 C ENDBRANCH 17 19 ENDBRANCH 2 17 ENDBRANCH 1 10 BRANCH 1 20 ATOM 20 C LIG 1 0.247 2.444 1.135 0.00 0.00 +0.229 C BRANCH 20 21 ATOM 21 C LIG 1 -1.206 2.902 1.012 0.00 0.00 +0.044 C BRANCH 21 22 ATOM 22 C LIG 1 -2.014 2.025 0.048 0.00 0.00 +0.044 C BRANCH 22 23 ATOM 23 C LIG 1 -3.496 2.406 0.035 0.00 0.00 +0.229 C BRANCH 23 24 ATOM 24 O LIG 1 -4.106 2.240 1.317 0.00 0.00 -0.492 OA BRANCH 24 25 ATOM 25 C LIG 1 -4.383 0.977 1.759 0.00 0.00 +0.121 A ATOM 26 C LIG 1 -4.473 -0.172 0.967 0.00 0.00 +0.050 A ATOM 27 C LIG 1 -4.770 -1.428 1.534 0.00 0.00 -0.028 A ATOM 28 C LIG 1 -4.946 -1.496 2.930 0.00 0.00 +0.005 A ATOM 29 C LIG 1 -4.878 -0.349 3.719 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -4.607 0.883 3.131 0.00 0.00 +0.045 A BRANCH 27 31 ATOM 31 C LIG 1 -4.892 -2.709 0.689 0.00 0.00 +0.087 C ATOM 32 C LIG 1 -3.619 -3.553 0.913 0.00 0.00 +0.027 C ATOM 33 C LIG 1 -5.037 -2.461 -0.829 0.00 0.00 +0.027 C BRANCH 31 34 ATOM 34 C LIG 1 -6.132 -3.543 1.073 0.00 0.00 +0.315 C ATOM 35 O LIG 1 -6.145 -4.763 1.173 0.00 0.00 -0.250 OA BRANCH 34 36 ATOM 36 O LIG 1 -7.266 -2.817 1.245 0.00 0.00 -0.480 OA ATOM 37 H LIG 1 -7.138 -1.851 1.160 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 31 34 ENDBRANCH 27 31 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 13