REMARK Name = BDB048195 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.418 0.522 -2.486 0.00 0.00 -0.492 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.579 1.068 -2.016 0.00 0.00 +0.121 A ATOM 3 C LIG 1 -2.797 0.407 -1.878 0.00 0.00 +0.051 A ATOM 4 C LIG 1 -3.937 1.065 -1.363 0.00 0.00 -0.024 A ATOM 5 C LIG 1 -3.835 2.415 -0.966 0.00 0.00 -0.042 A ATOM 6 C LIG 1 -2.604 3.074 -1.138 0.00 0.00 +0.007 A ATOM 7 C LIG 1 -1.494 2.409 -1.660 0.00 0.00 +0.046 A BRANCH 4 8 ATOM 8 C LIG 1 -5.197 0.248 -1.221 0.00 0.00 +0.143 C BRANCH 8 9 ATOM 9 N LIG 1 -5.172 -0.532 -0.012 0.00 0.00 -0.277 N ATOM 10 H LIG 1 -4.622 -0.225 0.788 0.00 0.00 +0.152 HD ATOM 11 C LIG 1 -6.143 -1.443 0.259 0.00 0.00 +0.401 C ATOM 12 O LIG 1 -7.023 -1.781 -0.518 0.00 0.00 -0.226 OA BRANCH 11 13 ATOM 13 O LIG 1 -5.994 -1.891 1.527 0.00 0.00 -0.448 OA BRANCH 13 14 ATOM 14 C LIG 1 -6.962 -2.853 1.982 0.00 0.00 +0.172 C ATOM 15 C LIG 1 -8.209 -2.127 2.476 0.00 0.00 +0.052 C ATOM 16 C LIG 1 -6.314 -3.639 3.115 0.00 0.00 +0.052 C ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 8 9 ENDBRANCH 4 8 BRANCH 5 17 ATOM 17 C LIG 1 -4.976 3.206 -0.361 0.00 0.00 +0.046 C BRANCH 17 18 ATOM 18 C LIG 1 -5.486 2.732 0.998 0.00 0.00 +0.125 C BRANCH 18 19 ATOM 19 C LIG 1 -4.385 2.332 1.944 0.00 0.00 +0.305 C ATOM 20 O LIG 1 -4.087 1.168 2.173 0.00 0.00 -0.251 OA BRANCH 19 21 ATOM 21 O LIG 1 -3.755 3.377 2.521 0.00 0.00 -0.481 OA ATOM 22 H LIG 1 -4.093 4.250 2.249 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 5 17 ENDBRANCH 1 2 BRANCH 1 23 ATOM 23 C LIG 1 -0.352 -0.904 -2.540 0.00 0.00 +0.235 C BRANCH 23 24 ATOM 24 C LIG 1 1.090 -1.333 -2.793 0.00 0.00 +0.100 C BRANCH 24 27 ATOM 25 C LIG 1 0.820 -0.752 0.600 0.00 0.00 +0.088 C ATOM 26 C LIG 1 1.936 -0.784 -0.363 0.00 0.00 +0.126 A ATOM 27 C LIG 1 2.075 -1.006 -1.720 0.00 0.00 +0.086 A ATOM 28 N LIG 1 3.414 -0.919 -2.054 0.00 0.00 -0.214 NA ATOM 29 C LIG 1 4.024 -0.634 -0.921 0.00 0.00 +0.228 A ATOM 30 O LIG 1 3.180 -0.541 0.152 0.00 0.00 -0.440 OA BRANCH 29 31 ATOM 31 C LIG 1 5.445 -0.416 -0.664 0.00 0.00 +0.037 A ATOM 32 C LIG 1 5.934 -0.124 0.614 0.00 0.00 +0.014 A ATOM 33 C LIG 1 7.304 0.080 0.829 0.00 0.00 +0.012 A ATOM 34 C LIG 1 8.238 0.001 -0.221 0.00 0.00 +0.019 A ATOM 35 C LIG 1 7.731 -0.294 -1.500 0.00 0.00 +0.012 A ATOM 36 C LIG 1 6.362 -0.498 -1.719 0.00 0.00 +0.014 A BRANCH 34 37 ATOM 37 C LIG 1 9.682 0.218 0.009 0.00 0.00 +0.160 A ATOM 38 N LIG 1 10.514 0.116 -1.048 0.00 0.00 -0.236 NA ATOM 39 C LIG 1 11.823 0.319 -0.809 0.00 0.00 +0.114 A ATOM 40 C LIG 1 12.331 0.618 0.431 0.00 0.00 +0.039 A ATOM 41 C LIG 1 11.406 0.700 1.443 0.00 0.00 +0.114 A ATOM 42 N LIG 1 10.086 0.506 1.264 0.00 0.00 -0.236 NA ENDBRANCH 34 37 ENDBRANCH 29 31 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 14