REMARK Name = BDB043591 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.997 3.065 -1.552 0.00 0.00 +0.171 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -0.973 3.217 0.667 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.794 2.670 0.919 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.786 3.454 -0.684 0.00 0.00 +0.235 C ATOM 5 O LIG 1 0.280 3.881 -1.122 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 0.133 3.309 1.629 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 0.946 1.983 1.634 0.00 0.00 +0.143 C BRANCH 7 8 ATOM 8 O LIG 1 1.421 1.681 0.299 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 1.446 2.525 -0.202 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 2.174 2.030 2.540 0.00 0.00 +0.129 C BRANCH 10 13 ATOM 11 N LIG 1 3.146 -0.074 1.828 0.00 0.00 -0.315 N ATOM 12 H LIG 1 2.954 0.303 0.901 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 2.624 0.627 2.890 0.00 0.00 +0.216 C ATOM 14 O LIG 1 2.517 0.182 4.027 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 C LIG 1 3.558 -1.458 1.943 0.00 0.00 +0.107 C BRANCH 15 16 ATOM 16 C LIG 1 2.527 -2.461 1.391 0.00 0.00 +0.003 C ATOM 17 C LIG 1 1.199 -2.381 2.148 0.00 0.00 +0.009 C BRANCH 16 19 ATOM 18 C LIG 1 3.515 -2.611 -0.962 0.00 0.00 +0.004 C ATOM 19 C LIG 1 2.277 -2.324 -0.125 0.00 0.00 +0.001 C ENDBRANCH 16 19 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 10 13 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 20 ATOM 20 C LIG 1 -0.381 3.839 2.983 0.00 0.00 +0.028 C BRANCH 20 21 ATOM 21 C LIG 1 -1.382 2.964 3.767 0.00 0.00 -0.015 C ATOM 22 C LIG 1 -2.221 3.861 4.690 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -0.705 1.891 4.624 0.00 0.00 +0.007 C ENDBRANCH 20 21 ENDBRANCH 6 20 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 -2.175 1.616 -1.415 0.00 0.00 -0.303 N ATOM 25 H LIG 1 -1.331 1.055 -1.367 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 -3.355 1.007 -1.763 0.00 0.00 +0.217 C ATOM 27 O LIG 1 -4.361 1.639 -2.071 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 -3.293 -0.510 -1.783 0.00 0.00 +0.084 C BRANCH 28 29 ATOM 29 C LIG 1 -3.497 -0.951 -3.245 0.00 0.00 +0.048 C BRANCH 29 30 ATOM 30 C LIG 1 -3.043 -2.378 -3.501 0.00 0.00 -0.039 A ATOM 31 C LIG 1 -1.671 -2.730 -3.642 0.00 0.00 -0.015 A ATOM 32 C LIG 1 -1.334 -4.095 -3.835 0.00 0.00 -0.018 A ATOM 33 C LIG 1 0.011 -4.477 -3.977 0.00 0.00 +0.008 A ATOM 34 C LIG 1 1.032 -3.531 -3.946 0.00 0.00 +0.001 A ATOM 35 C LIG 1 0.723 -2.191 -3.762 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -2.344 -5.066 -3.889 0.00 0.00 +0.008 A ATOM 37 C LIG 1 -3.682 -4.710 -3.772 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -0.608 -1.796 -3.612 0.00 0.00 +0.009 A ATOM 39 C LIG 1 -4.031 -3.377 -3.581 0.00 0.00 +0.004 A ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 -4.361 -1.089 -0.842 0.00 0.00 +0.048 C BRANCH 40 41 ATOM 41 C LIG 1 -3.967 -0.967 0.621 0.00 0.00 -0.039 A ATOM 42 C LIG 1 -4.470 0.043 1.490 0.00 0.00 -0.015 A ATOM 43 C LIG 1 -4.047 0.043 2.845 0.00 0.00 -0.018 A ATOM 44 C LIG 1 -4.542 1.008 3.738 0.00 0.00 +0.008 A ATOM 45 C LIG 1 -5.435 1.992 3.318 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -5.846 2.020 1.994 0.00 0.00 +0.001 A ATOM 47 C LIG 1 -3.133 -0.920 3.298 0.00 0.00 +0.008 A ATOM 48 C LIG 1 -2.633 -1.889 2.438 0.00 0.00 +0.001 A ATOM 49 C LIG 1 -5.377 1.056 1.097 0.00 0.00 +0.009 A ATOM 50 C LIG 1 -3.049 -1.915 1.113 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 51 ATOM 51 C LIG 1 -1.864 3.517 -3.015 0.00 0.00 +0.120 C BRANCH 51 52 ATOM 52 C LIG 1 -0.784 2.817 -3.735 0.00 0.00 -0.098 C ATOM 53 C LIG 1 0.153 2.279 -4.258 0.00 0.00 -0.083 C BRANCH 53 54 ATOM 54 C LIG 1 1.366 1.675 -4.809 0.00 0.00 +0.197 C BRANCH 54 55 ATOM 55 N LIG 1 2.355 1.590 -3.769 0.00 0.00 -0.270 N ATOM 56 H LIG 1 2.315 2.241 -2.996 0.00 0.00 +0.153 HD ATOM 57 C LIG 1 3.571 1.030 -3.998 0.00 0.00 +0.401 C ATOM 58 O LIG 1 3.879 0.398 -4.994 0.00 0.00 -0.226 OA BRANCH 57 59 ATOM 59 O LIG 1 4.389 1.311 -2.958 0.00 0.00 -0.446 OA BRANCH 59 60 ATOM 60 C LIG 1 5.716 0.801 -3.118 0.00 0.00 +0.269 C BRANCH 60 61 ATOM 61 C LIG 1 6.537 1.210 -1.919 0.00 0.00 -0.010 A ATOM 62 C LIG 1 7.758 1.876 -2.080 0.00 0.00 +0.007 A ATOM 63 C LIG 1 8.527 2.226 -0.969 0.00 0.00 +0.000 A ATOM 64 C LIG 1 8.091 1.901 0.313 0.00 0.00 +0.000 A ATOM 65 C LIG 1 6.878 1.238 0.490 0.00 0.00 +0.000 A ATOM 66 C LIG 1 6.107 0.896 -0.621 0.00 0.00 +0.007 A ENDBRANCH 60 61 ENDBRANCH 59 60 ENDBRANCH 57 59 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 51 52 ENDBRANCH 1 51 TORSDOF 24