REMARK Name = BDB055907 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.528 0.077 -0.273 0.00 0.00 -0.030 A ATOM 2 C LIG 1 -0.520 0.885 0.282 0.00 0.00 +0.010 A ATOM 3 C LIG 1 0.100 1.909 -0.461 0.00 0.00 -0.030 A ATOM 4 C LIG 1 -0.254 2.084 -1.802 0.00 0.00 +0.005 A ATOM 5 C LIG 1 -1.235 1.273 -2.369 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -1.873 0.280 -1.614 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 1.109 2.810 0.205 0.00 0.00 +0.141 C BRANCH 7 8 ATOM 8 N LIG 1 2.473 2.412 -0.040 0.00 0.00 -0.295 N ATOM 9 H LIG 1 2.972 2.922 -0.743 0.00 0.00 +0.151 HD ATOM 10 C LIG 1 3.089 1.439 0.710 0.00 0.00 +0.303 C ATOM 11 N LIG 1 4.443 1.229 0.450 0.00 0.00 -0.283 N ATOM 12 C LIG 1 4.946 -0.086 0.934 0.00 0.00 +0.141 C ATOM 13 C LIG 1 6.466 -0.333 1.024 0.00 0.00 +0.176 C ATOM 14 C LIG 1 7.051 -0.793 -0.328 0.00 0.00 +0.238 C ATOM 15 O LIG 1 7.128 -1.976 -0.650 0.00 0.00 -0.273 OA ATOM 16 N LIG 1 7.514 0.232 -1.143 0.00 0.00 -0.285 N ATOM 17 C LIG 1 6.674 0.690 -2.238 0.00 0.00 +0.078 C ATOM 18 C LIG 1 7.580 1.724 -2.904 0.00 0.00 +0.025 C ATOM 19 C LIG 1 8.961 1.077 -2.827 0.00 0.00 +0.034 C ATOM 20 C LIG 1 5.289 1.218 -1.886 0.00 0.00 +0.041 C ATOM 21 C LIG 1 8.844 0.035 -1.709 0.00 0.00 +0.162 C ATOM 22 C LIG 1 5.232 1.962 -0.557 0.00 0.00 +0.111 C ATOM 23 O LIG 1 2.471 0.785 1.552 0.00 0.00 -0.253 OA BRANCH 13 24 ATOM 24 N LIG 1 7.215 0.770 1.638 0.00 0.00 -0.301 N ATOM 25 H LIG 1 8.166 0.874 1.292 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 7.064 1.023 2.985 0.00 0.00 +0.230 C ATOM 27 O LIG 1 6.347 0.321 3.707 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 7.890 2.188 3.574 0.00 0.00 +0.137 C ATOM 29 C LIG 1 8.532 3.138 2.573 0.00 0.00 +0.034 C BRANCH 28 30 ATOM 30 N LIG 1 8.820 1.682 4.610 0.00 0.00 -0.309 NA ATOM 31 H LIG 1 8.274 1.084 5.236 0.00 0.00 +0.122 HD ATOM 32 C LIG 1 9.934 0.916 4.081 0.00 0.00 +0.101 C ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 13 24 BRANCH 21 33 ATOM 33 C LIG 1 9.966 0.154 -0.670 0.00 0.00 +0.234 C ATOM 34 N LIG 1 11.181 -0.298 -1.115 0.00 0.00 -0.303 N ATOM 35 H LIG 1 11.326 -0.469 -2.095 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 9.784 0.611 0.452 0.00 0.00 -0.274 OA BRANCH 34 37 ATOM 37 C LIG 1 12.316 -0.502 -0.232 0.00 0.00 +0.134 C BRANCH 37 38 ATOM 38 C LIG 1 12.848 -1.932 -0.293 0.00 0.00 -0.023 A ATOM 39 C LIG 1 13.738 -2.371 0.702 0.00 0.00 +0.006 A ATOM 40 C LIG 1 14.246 -3.671 0.691 0.00 0.00 +0.000 A ATOM 41 C LIG 1 13.861 -4.558 -0.309 0.00 0.00 +0.000 A ATOM 42 C LIG 1 12.991 -4.141 -1.308 0.00 0.00 +0.000 A ATOM 43 C LIG 1 12.489 -2.841 -1.306 0.00 0.00 +0.006 A ENDBRANCH 37 38 BRANCH 37 44 ATOM 44 C LIG 1 13.357 0.577 -0.503 0.00 0.00 -0.023 A ATOM 45 C LIG 1 13.348 1.750 0.275 0.00 0.00 +0.006 A ATOM 46 C LIG 1 14.287 2.760 0.057 0.00 0.00 +0.000 A ATOM 47 C LIG 1 15.234 2.619 -0.957 0.00 0.00 +0.000 A ATOM 48 C LIG 1 15.233 1.487 -1.761 0.00 0.00 +0.000 A ATOM 49 C LIG 1 14.297 0.472 -1.536 0.00 0.00 +0.006 A ENDBRANCH 37 44 ENDBRANCH 34 37 ENDBRANCH 21 33 ENDBRANCH 7 8 ENDBRANCH 3 7 BRANCH 1 50 ATOM 50 C LIG 1 -2.194 -0.989 0.566 0.00 0.00 +0.141 C BRANCH 50 62 ATOM 51 C LIG 1 -6.879 -0.254 -0.588 0.00 0.00 +0.176 C ATOM 52 C LIG 1 -7.995 -1.272 -0.895 0.00 0.00 +0.238 C ATOM 53 O LIG 1 -9.017 -0.944 -1.509 0.00 0.00 -0.273 OA ATOM 54 N LIG 1 -7.854 -2.558 -0.396 0.00 0.00 -0.285 N ATOM 55 C LIG 1 -6.697 -3.439 -0.531 0.00 0.00 +0.078 C ATOM 56 C LIG 1 -7.132 -4.663 0.280 0.00 0.00 +0.025 C ATOM 57 C LIG 1 -8.611 -4.798 -0.077 0.00 0.00 +0.034 C ATOM 58 C LIG 1 -5.286 -2.956 -0.191 0.00 0.00 +0.041 C ATOM 59 C LIG 1 -5.082 -2.318 1.182 0.00 0.00 +0.111 C ATOM 60 N LIG 1 -5.162 -0.855 1.131 0.00 0.00 -0.283 N ATOM 61 C LIG 1 -4.200 -0.021 1.662 0.00 0.00 +0.303 C ATOM 62 N LIG 1 -2.913 -0.424 1.693 0.00 0.00 -0.295 N ATOM 63 H LIG 1 -2.368 0.279 2.189 0.00 0.00 +0.151 HD ATOM 64 O LIG 1 -4.449 1.091 2.138 0.00 0.00 -0.253 OA ATOM 65 C LIG 1 -9.081 -3.358 -0.268 0.00 0.00 +0.162 C ATOM 66 C LIG 1 -6.497 -0.290 0.904 0.00 0.00 +0.141 C BRANCH 51 68 ATOM 67 C LIG 1 -7.078 1.730 -2.095 0.00 0.00 +0.230 C ATOM 68 N LIG 1 -7.397 1.079 -0.925 0.00 0.00 -0.301 N ATOM 69 H LIG 1 -8.261 1.362 -0.469 0.00 0.00 +0.150 HD ATOM 70 O LIG 1 -6.255 1.296 -2.891 0.00 0.00 -0.274 OA BRANCH 67 71 ATOM 71 C LIG 1 -7.845 3.064 -2.275 0.00 0.00 +0.137 C ATOM 72 C LIG 1 -7.423 3.765 -3.561 0.00 0.00 +0.034 C BRANCH 71 74 ATOM 73 C LIG 1 -8.709 4.144 -0.255 0.00 0.00 +0.101 C ATOM 74 N LIG 1 -7.567 3.979 -1.137 0.00 0.00 -0.309 NA ATOM 75 H LIG 1 -6.753 3.623 -0.614 0.00 0.00 +0.122 HD ENDBRANCH 71 74 ENDBRANCH 67 71 ENDBRANCH 51 68 BRANCH 65 76 ATOM 76 C LIG 1 -9.864 -2.826 0.959 0.00 0.00 +0.234 C ATOM 77 N LIG 1 -11.171 -2.487 0.669 0.00 0.00 -0.303 N ATOM 78 H LIG 1 -11.476 -2.493 -0.286 0.00 0.00 +0.150 HD ATOM 79 O LIG 1 -9.341 -2.675 2.061 0.00 0.00 -0.274 OA BRANCH 77 80 ATOM 80 C LIG 1 -12.031 -1.804 1.625 0.00 0.00 +0.134 C BRANCH 80 81 ATOM 81 C LIG 1 -13.449 -2.353 1.479 0.00 0.00 -0.023 A ATOM 82 C LIG 1 -14.300 -1.934 0.439 0.00 0.00 +0.006 A ATOM 83 C LIG 1 -15.571 -2.493 0.296 0.00 0.00 +0.000 A ATOM 84 C LIG 1 -16.005 -3.475 1.173 0.00 0.00 +0.000 A ATOM 85 C LIG 1 -15.178 -3.904 2.206 0.00 0.00 +0.000 A ATOM 86 C LIG 1 -13.902 -3.355 2.356 0.00 0.00 +0.006 A ENDBRANCH 80 81 BRANCH 80 87 ATOM 87 C LIG 1 -11.960 -0.282 1.486 0.00 0.00 -0.023 A ATOM 88 C LIG 1 -12.318 0.518 2.583 0.00 0.00 +0.006 A ATOM 89 C LIG 1 -12.318 1.909 2.488 0.00 0.00 +0.000 A ATOM 90 C LIG 1 -11.975 2.527 1.287 0.00 0.00 +0.000 A ATOM 91 C LIG 1 -11.620 1.752 0.185 0.00 0.00 +0.000 A ATOM 92 C LIG 1 -11.613 0.360 0.287 0.00 0.00 +0.006 A ENDBRANCH 80 87 ENDBRANCH 77 80 ENDBRANCH 65 76 ENDBRANCH 50 62 ENDBRANCH 1 50 TORSDOF 18