REMARK Name = BDB044729 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.610 0.392 1.252 0.00 0.00 +0.230 C ATOM 2 N LIG 1 -1.520 1.149 0.541 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -1.314 1.371 -0.426 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.850 -0.035 2.379 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.877 1.372 1.038 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 -3.485 2.644 0.408 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 -2.802 3.956 0.870 0.00 0.00 -0.009 C ATOM 8 C LIG 1 -3.011 4.202 2.380 0.00 0.00 +0.003 C ATOM 9 C LIG 1 -2.930 5.683 2.736 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -4.018 6.493 2.032 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -4.431 5.904 0.683 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -3.280 5.154 0.023 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 -3.774 0.111 0.852 0.00 0.00 +0.135 C BRANCH 13 14 ATOM 14 O LIG 1 -5.001 0.287 1.570 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 -4.764 0.344 2.513 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 -4.108 -0.203 -0.619 0.00 0.00 +0.046 C BRANCH 16 17 ATOM 17 C LIG 1 -4.998 -1.454 -0.783 0.00 0.00 +0.080 C BRANCH 17 18 ATOM 18 C LIG 1 -4.297 -2.712 -0.267 0.00 0.00 +0.217 C ATOM 19 N LIG 1 -5.159 -3.715 0.119 0.00 0.00 -0.305 N ATOM 20 H LIG 1 -6.120 -3.680 -0.201 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -3.080 -2.859 -0.232 0.00 0.00 -0.275 OA BRANCH 19 22 ATOM 22 C LIG 1 -4.625 -5.000 0.508 0.00 0.00 +0.224 C BRANCH 22 23 ATOM 23 C LIG 1 -4.331 -5.822 -0.738 0.00 0.00 +0.322 C ATOM 24 O LIG 1 -5.207 -6.282 -1.463 0.00 0.00 -0.249 OA BRANCH 23 25 ATOM 25 O LIG 1 -3.010 -5.924 -1.034 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -2.453 -5.315 -0.497 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 BRANCH 17 27 ATOM 27 C LIG 1 -5.473 -1.699 -2.245 0.00 0.00 -0.005 C ATOM 28 C LIG 1 -6.554 -0.696 -2.658 0.00 0.00 +0.008 C ATOM 29 C LIG 1 -4.332 -1.686 -3.269 0.00 0.00 +0.008 C ENDBRANCH 17 27 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 30 ATOM 30 C LIG 1 0.748 0.176 0.528 0.00 0.00 +0.141 C BRANCH 30 31 ATOM 31 N LIG 1 1.835 0.445 1.489 0.00 0.00 -0.295 NA ATOM 32 H LIG 1 1.492 1.034 2.252 0.00 0.00 +0.123 HD BRANCH 31 33 ATOM 33 C LIG 1 3.043 1.064 0.899 0.00 0.00 +0.145 C BRANCH 33 34 ATOM 34 C LIG 1 4.203 0.899 1.931 0.00 0.00 +0.233 C ATOM 35 N LIG 1 4.939 -0.286 1.907 0.00 0.00 -0.300 N ATOM 36 C LIG 1 6.153 -0.389 2.711 0.00 0.00 +0.110 C ATOM 37 C LIG 1 7.257 -1.066 1.915 0.00 0.00 +0.050 C ATOM 38 C LIG 1 6.871 -2.494 1.508 0.00 0.00 +0.124 C ATOM 39 C LIG 1 5.353 -2.702 1.451 0.00 0.00 +0.050 C ATOM 40 C LIG 1 4.621 -1.427 1.049 0.00 0.00 +0.110 C ATOM 41 O LIG 1 4.459 1.797 2.741 0.00 0.00 -0.274 OA BRANCH 38 42 ATOM 42 O LIG 1 7.443 -2.744 0.217 0.00 0.00 -0.351 OA BRANCH 42 43 ATOM 43 C LIG 1 7.790 -4.114 0.021 0.00 0.00 +0.322 C BRANCH 43 44 ATOM 44 O LIG 1 8.965 -4.475 0.741 0.00 0.00 -0.357 OA ATOM 45 C LIG 1 10.112 -3.800 0.235 0.00 0.00 +0.196 C ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 38 42 ENDBRANCH 33 34 BRANCH 33 46 ATOM 46 C LIG 1 2.905 2.587 0.613 0.00 0.00 +0.063 C BRANCH 46 47 ATOM 47 C LIG 1 2.179 2.958 -0.663 0.00 0.00 -0.045 A ATOM 48 C LIG 1 2.633 2.497 -1.908 0.00 0.00 +0.004 A ATOM 49 C LIG 1 1.948 2.828 -3.079 0.00 0.00 +0.000 A ATOM 50 C LIG 1 0.811 3.634 -3.022 0.00 0.00 +0.000 A ATOM 51 C LIG 1 0.369 4.125 -1.794 0.00 0.00 +0.000 A ATOM 52 C LIG 1 1.049 3.788 -0.621 0.00 0.00 +0.004 A ENDBRANCH 46 47 ENDBRANCH 33 46 ENDBRANCH 31 33 ENDBRANCH 30 31 BRANCH 30 53 ATOM 53 C LIG 1 0.855 -1.267 0.008 0.00 0.00 +0.028 C BRANCH 53 54 ATOM 54 C LIG 1 -0.074 -1.535 -1.183 0.00 0.00 +0.002 C BRANCH 54 56 ATOM 55 C LIG 1 1.303 -3.419 -2.220 0.00 0.00 +0.004 C ATOM 56 C LIG 1 -0.045 -2.988 -1.661 0.00 0.00 -0.003 C ENDBRANCH 54 56 ENDBRANCH 53 54 ENDBRANCH 30 53 ENDBRANCH 1 30 TORSDOF 24