REMARK Name = BDB042375 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.538 0.711 1.577 0.00 0.00 -0.030 A ATOM 2 C LIG 1 -1.267 1.898 0.883 0.00 0.00 +0.005 A ATOM 3 C LIG 1 -0.754 1.863 -0.417 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -0.505 0.638 -1.049 0.00 0.00 -0.030 A ATOM 5 C LIG 1 -0.776 -0.550 -0.354 0.00 0.00 +0.005 A ATOM 6 C LIG 1 -1.296 -0.515 0.942 0.00 0.00 +0.005 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 0.089 0.588 -2.434 0.00 0.00 +0.139 C BRANCH 7 8 ATOM 8 N LIG 1 1.529 0.636 -2.393 0.00 0.00 -0.309 N ATOM 9 H LIG 1 1.986 1.504 -2.125 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 2.304 -0.495 -2.243 0.00 0.00 +0.243 C ATOM 11 O LIG 1 1.853 -1.638 -2.277 0.00 0.00 -0.273 OA BRANCH 10 12 ATOM 12 C LIG 1 3.803 -0.187 -2.094 0.00 0.00 +0.217 C ATOM 13 O LIG 1 4.002 1.179 -1.674 0.00 0.00 -0.365 OA ATOM 14 C LIG 1 5.407 1.446 -1.549 0.00 0.00 +0.176 C ATOM 15 C LIG 1 6.060 0.514 -0.515 0.00 0.00 +0.112 C ATOM 16 N LIG 1 5.873 -0.904 -0.883 0.00 0.00 -0.296 NA ATOM 17 C LIG 1 4.430 -1.167 -1.083 0.00 0.00 +0.125 C BRANCH 16 18 ATOM 18 C LIG 1 6.466 -1.807 0.118 0.00 0.00 +0.104 C BRANCH 18 19 ATOM 19 C LIG 1 7.475 -2.840 -0.472 0.00 0.00 +0.085 C ATOM 20 N LIG 1 8.704 -2.190 -1.007 0.00 0.00 -0.287 NA ATOM 21 C LIG 1 9.209 -2.883 -2.208 0.00 0.00 +0.103 C ATOM 22 C LIG 1 8.992 -4.423 -2.283 0.00 0.00 +0.065 C ATOM 23 C LIG 1 10.015 -5.186 -1.434 0.00 0.00 +0.025 C ATOM 24 N LIG 1 7.630 -4.885 -1.931 0.00 0.00 -0.311 NA ATOM 25 H LIG 1 7.684 -5.551 -1.165 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 6.774 -3.759 -1.513 0.00 0.00 +0.101 C BRANCH 20 27 ATOM 27 C LIG 1 9.724 -1.981 0.038 0.00 0.00 +0.181 C BRANCH 27 28 ATOM 28 C LIG 1 10.884 -1.051 -0.391 0.00 0.00 +0.234 C ATOM 29 N LIG 1 11.946 -0.996 0.517 0.00 0.00 -0.268 N ATOM 30 C LIG 1 13.117 -0.285 0.374 0.00 0.00 +0.057 A ATOM 31 C LIG 1 13.893 -0.385 1.460 0.00 0.00 +0.048 A ATOM 32 N LIG 1 15.102 0.245 1.539 0.00 0.00 -0.324 N ATOM 33 H LIG 1 15.680 0.169 2.366 0.00 0.00 +0.169 HD ATOM 34 C LIG 1 15.608 1.020 0.517 0.00 0.00 +0.253 A ATOM 35 C LIG 1 14.750 1.135 -0.714 0.00 0.00 +0.023 A ATOM 36 O LIG 1 16.703 1.564 0.614 0.00 0.00 -0.268 OA ATOM 37 C LIG 1 13.291 -1.238 2.536 0.00 0.00 +0.023 C ATOM 38 C LIG 1 14.165 -2.454 2.859 0.00 0.00 +0.019 C ATOM 39 C LIG 1 13.001 -0.436 3.806 0.00 0.00 +0.019 C ATOM 40 C LIG 1 13.567 0.487 -0.752 0.00 0.00 +0.034 A ATOM 41 C LIG 1 11.970 -1.671 1.838 0.00 0.00 +0.126 C ATOM 42 O LIG 1 10.864 -0.412 -1.444 0.00 0.00 -0.274 OA BRANCH 35 43 ATOM 43 C LIG 1 15.302 1.926 -1.865 0.00 0.00 +0.075 C BRANCH 43 44 ATOM 44 C LIG 1 14.884 3.377 -1.841 0.00 0.00 -0.043 A ATOM 45 C LIG 1 13.726 3.795 -2.513 0.00 0.00 +0.004 A ATOM 46 C LIG 1 13.332 5.134 -2.482 0.00 0.00 +0.000 A ATOM 47 C LIG 1 14.086 6.067 -1.773 0.00 0.00 +0.000 A ATOM 48 C LIG 1 15.230 5.660 -1.086 0.00 0.00 +0.000 A ATOM 49 C LIG 1 15.627 4.323 -1.119 0.00 0.00 +0.004 A ENDBRANCH 43 44 ENDBRANCH 35 43 ENDBRANCH 27 28 ENDBRANCH 20 27 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 10 12 ENDBRANCH 7 8 ENDBRANCH 4 7 BRANCH 1 50 ATOM 50 C LIG 1 -2.079 0.755 2.981 0.00 0.00 +0.139 C BRANCH 50 52 ATOM 51 C LIG 1 -4.127 2.135 3.125 0.00 0.00 +0.243 C ATOM 52 N LIG 1 -3.518 0.900 2.990 0.00 0.00 -0.309 N ATOM 53 H LIG 1 -4.063 0.100 2.705 0.00 0.00 +0.149 HD ATOM 54 O LIG 1 -3.487 3.176 3.253 0.00 0.00 -0.273 OA BRANCH 51 57 ATOM 55 N LIG 1 -7.642 1.938 1.567 0.00 0.00 -0.296 NA ATOM 56 C LIG 1 -6.216 1.607 1.780 0.00 0.00 +0.125 C ATOM 57 C LIG 1 -5.668 2.082 3.149 0.00 0.00 +0.217 C ATOM 58 O LIG 1 -6.266 3.314 3.586 0.00 0.00 -0.365 OA ATOM 59 C LIG 1 -6.691 4.121 2.486 0.00 0.00 +0.176 C ATOM 60 C LIG 1 -7.792 3.412 1.665 0.00 0.00 +0.112 C BRANCH 55 61 ATOM 61 C LIG 1 -8.541 1.272 2.538 0.00 0.00 +0.104 C BRANCH 61 67 ATOM 62 C LIG 1 -7.848 -3.331 4.152 0.00 0.00 +0.025 C ATOM 63 C LIG 1 -8.826 -3.045 3.006 0.00 0.00 +0.065 C ATOM 64 N LIG 1 -9.941 -2.207 3.468 0.00 0.00 -0.311 NA ATOM 65 H LIG 1 -10.331 -2.558 4.340 0.00 0.00 +0.122 HD ATOM 66 C LIG 1 -9.573 -0.793 3.618 0.00 0.00 +0.101 C ATOM 67 C LIG 1 -8.435 -0.283 2.678 0.00 0.00 +0.085 C ATOM 68 N LIG 1 -8.303 -1.056 1.417 0.00 0.00 -0.287 NA ATOM 69 C LIG 1 -8.089 -2.486 1.748 0.00 0.00 +0.103 C BRANCH 68 70 ATOM 70 C LIG 1 -9.470 -0.872 0.520 0.00 0.00 +0.181 C BRANCH 70 71 ATOM 71 C LIG 1 -9.229 -1.385 -0.908 0.00 0.00 +0.234 C ATOM 72 N LIG 1 -10.287 -1.341 -1.813 0.00 0.00 -0.268 N ATOM 73 C LIG 1 -11.573 -0.850 -1.758 0.00 0.00 +0.057 A ATOM 74 C LIG 1 -12.219 -1.074 -2.912 0.00 0.00 +0.048 A ATOM 75 N LIG 1 -13.507 -0.671 -3.120 0.00 0.00 -0.324 N ATOM 76 H LIG 1 -13.978 -0.855 -3.998 0.00 0.00 +0.169 HD ATOM 77 C LIG 1 -14.241 -0.002 -2.171 0.00 0.00 +0.253 A ATOM 78 C LIG 1 -13.534 0.284 -0.876 0.00 0.00 +0.023 A ATOM 79 O LIG 1 -15.401 0.338 -2.379 0.00 0.00 -0.268 OA ATOM 80 C LIG 1 -11.384 -1.793 -3.930 0.00 0.00 +0.023 C ATOM 81 C LIG 1 -11.940 -3.191 -4.221 0.00 0.00 +0.019 C ATOM 82 C LIG 1 -11.229 -0.994 -5.227 0.00 0.00 +0.019 C ATOM 83 C LIG 1 -12.266 -0.152 -0.707 0.00 0.00 +0.034 A ATOM 84 C LIG 1 -10.042 -1.881 -3.168 0.00 0.00 +0.126 C ATOM 85 O LIG 1 -8.136 -1.843 -1.266 0.00 0.00 -0.274 OA BRANCH 78 86 ATOM 86 C LIG 1 -14.304 1.025 0.179 0.00 0.00 +0.075 C BRANCH 86 87 ATOM 87 C LIG 1 -14.052 2.517 0.153 0.00 0.00 -0.043 A ATOM 88 C LIG 1 -14.699 3.328 -0.790 0.00 0.00 +0.004 A ATOM 89 C LIG 1 -14.449 4.700 -0.834 0.00 0.00 +0.000 A ATOM 90 C LIG 1 -13.555 5.276 0.067 0.00 0.00 +0.000 A ATOM 91 C LIG 1 -12.908 4.479 1.010 0.00 0.00 +0.000 A ATOM 92 C LIG 1 -13.150 3.105 1.051 0.00 0.00 +0.004 A ENDBRANCH 86 87 ENDBRANCH 78 86 ENDBRANCH 70 71 ENDBRANCH 68 70 ENDBRANCH 61 67 ENDBRANCH 55 61 ENDBRANCH 51 57 ENDBRANCH 50 52 ENDBRANCH 1 50 TORSDOF 18