REMARK Name = BDB058692 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.029 1.970 -2.695 0.00 0.00 +0.013 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.324 1.484 -1.422 0.00 0.00 +0.001 C BRANCH 2 3 ATOM 3 C LIG 1 0.466 0.188 -1.617 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 1.294 -0.147 -0.374 0.00 0.00 +0.000 C BRANCH 4 5 ATOM 5 C LIG 1 2.000 -1.505 -0.456 0.00 0.00 +0.000 C BRANCH 5 6 ATOM 6 C LIG 1 2.947 -1.695 -1.645 0.00 0.00 +0.000 C BRANCH 6 7 ATOM 7 C LIG 1 4.097 -0.684 -1.676 0.00 0.00 +0.003 C BRANCH 7 8 ATOM 8 C LIG 1 5.039 -0.956 -2.855 0.00 0.00 +0.041 C BRANCH 8 9 ATOM 9 C LIG 1 6.162 0.078 -2.944 0.00 0.00 +0.229 C BRANCH 9 10 ATOM 10 O LIG 1 6.968 0.089 -1.767 0.00 0.00 -0.491 OA BRANCH 10 11 ATOM 11 C LIG 1 7.990 -0.799 -1.638 0.00 0.00 +0.133 A ATOM 12 C LIG 1 8.722 -0.755 -0.462 0.00 0.00 +0.091 A ATOM 13 C LIG 1 8.592 0.090 0.732 0.00 0.00 +0.258 C ATOM 14 N LIG 1 9.607 -0.267 1.581 0.00 0.00 -0.222 N ATOM 15 C LIG 1 10.335 -1.309 1.083 0.00 0.00 +0.255 C ATOM 16 O LIG 1 11.272 -1.898 1.587 0.00 0.00 -0.270 OA ATOM 17 O LIG 1 7.730 0.927 0.921 0.00 0.00 -0.269 OA ATOM 18 C LIG 1 9.787 -1.612 -0.235 0.00 0.00 +0.053 A ATOM 19 C LIG 1 10.185 -2.562 -1.154 0.00 0.00 +0.014 A ATOM 20 C LIG 1 9.461 -2.631 -2.345 0.00 0.00 +0.004 A ATOM 21 C LIG 1 8.376 -1.759 -2.584 0.00 0.00 +0.046 A BRANCH 14 22 ATOM 22 C LIG 1 9.774 0.237 2.937 0.00 0.00 +0.171 C ATOM 23 C LIG 1 8.686 -0.363 3.835 0.00 0.00 +0.240 C ATOM 24 O LIG 1 8.101 -1.419 3.594 0.00 0.00 -0.273 OA ATOM 25 N LIG 1 8.429 0.319 5.003 0.00 0.00 -0.255 N ATOM 26 H LIG 1 7.696 -0.069 5.580 0.00 0.00 +0.158 HD ATOM 27 C LIG 1 8.879 1.565 5.363 0.00 0.00 +0.219 C ATOM 28 O LIG 1 8.444 2.129 6.360 0.00 0.00 -0.275 OA ATOM 29 C LIG 1 9.964 2.164 4.497 0.00 0.00 +0.098 C ATOM 30 C LIG 1 9.777 1.760 3.042 0.00 0.00 +0.041 C ENDBRANCH 14 22 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 31 ATOM 31 C LIG 1 -2.047 0.999 -3.294 0.00 0.00 +0.089 C BRANCH 31 33 ATOM 32 C LIG 1 -4.101 0.530 -1.653 0.00 0.00 -0.064 C ATOM 33 C LIG 1 -3.176 0.744 -2.389 0.00 0.00 -0.097 C BRANCH 32 42 ATOM 34 C LIG 1 -8.839 -1.549 -1.994 0.00 0.00 +0.133 A ATOM 35 C LIG 1 -7.833 -1.340 -2.936 0.00 0.00 +0.079 A ATOM 36 C LIG 1 -6.630 -0.732 -2.546 0.00 0.00 +0.026 A ATOM 37 C LIG 1 -6.399 -0.338 -1.206 0.00 0.00 +0.005 A ATOM 38 C LIG 1 -7.420 -0.567 -0.253 0.00 0.00 +0.048 A ATOM 39 C LIG 1 -7.173 -0.170 1.076 0.00 0.00 +0.223 A ATOM 40 N LIG 1 -6.033 0.419 1.500 0.00 0.00 -0.220 NA ATOM 41 C LIG 1 -5.077 0.620 0.569 0.00 0.00 +0.132 A ATOM 42 C LIG 1 -5.200 0.270 -0.770 0.00 0.00 +0.051 A ATOM 43 C LIG 1 -8.627 -1.180 -0.664 0.00 0.00 +0.060 A BRANCH 35 44 ATOM 44 C LIG 1 -8.032 -1.712 -4.359 0.00 0.00 +0.245 C ATOM 45 O LIG 1 -9.072 -1.490 -4.962 0.00 0.00 -0.270 OA ATOM 46 N LIG 1 -6.968 -2.318 -4.975 0.00 0.00 -0.325 N ATOM 47 H LIG 1 -6.221 -2.737 -4.438 0.00 0.00 +0.145 HD ATOM 48 H LIG 1 -7.160 -2.711 -5.887 0.00 0.00 +0.145 HD ENDBRANCH 35 44 BRANCH 34 50 ATOM 49 C LIG 1 -11.153 -1.434 -2.146 0.00 0.00 +0.277 C ATOM 50 O LIG 1 -9.978 -2.221 -2.350 0.00 0.00 -0.494 OA ENDBRANCH 34 50 BRANCH 39 51 ATOM 51 O LIG 1 -8.184 -0.384 1.997 0.00 0.00 -0.474 OA BRANCH 51 52 ATOM 52 C LIG 1 -7.872 -0.006 3.344 0.00 0.00 +0.253 C BRANCH 52 53 ATOM 53 C LIG 1 -8.105 1.491 3.566 0.00 0.00 +0.111 C ATOM 54 N LIG 1 -9.494 1.867 3.463 0.00 0.00 -0.309 N ATOM 55 H LIG 1 -10.080 1.679 2.660 0.00 0.00 +0.149 HD ATOM 56 C LIG 1 -9.789 2.947 4.270 0.00 0.00 +0.213 C ATOM 57 O LIG 1 -10.817 3.599 4.224 0.00 0.00 -0.276 OA ATOM 58 C LIG 1 -8.604 3.201 5.169 0.00 0.00 +0.098 C ATOM 59 C LIG 1 -7.751 1.949 4.976 0.00 0.00 +0.035 C ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 39 51 ENDBRANCH 32 42 ENDBRANCH 31 33 ENDBRANCH 1 31 TORSDOF 19