REMARK Name = BDB059146 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.411 -0.506 -0.274 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 2.604 -1.296 0.013 0.00 0.00 -0.302 N ATOM 3 H LIG 1 2.445 -2.170 0.505 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 3.867 -0.762 -0.094 0.00 0.00 +0.234 C ATOM 5 O LIG 1 4.049 0.368 -0.550 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 5.035 -1.718 0.265 0.00 0.00 +0.159 C ATOM 7 C LIG 1 4.805 -2.562 1.519 0.00 0.00 +0.038 C BRANCH 6 8 ATOM 8 N LIG 1 6.301 -0.950 0.301 0.00 0.00 -0.288 N ATOM 9 C LIG 1 6.521 -0.078 1.368 0.00 0.00 +0.237 C ATOM 10 O LIG 1 5.701 0.048 2.281 0.00 0.00 -0.274 OA ATOM 11 C LIG 1 7.784 0.818 1.339 0.00 0.00 +0.159 C ATOM 12 N LIG 1 7.388 2.059 0.661 0.00 0.00 -0.302 N ATOM 13 H LIG 1 6.415 2.341 0.766 0.00 0.00 +0.150 HD ATOM 14 C LIG 1 8.148 2.982 0.009 0.00 0.00 +0.234 C ATOM 15 O LIG 1 7.608 4.020 -0.378 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 9.631 2.693 -0.303 0.00 0.00 +0.159 C ATOM 17 N LIG 1 9.697 2.457 -1.749 0.00 0.00 -0.304 N ATOM 18 H LIG 1 9.318 3.199 -2.333 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 9.974 1.339 -2.474 0.00 0.00 +0.217 C ATOM 20 O LIG 1 9.848 1.403 -3.699 0.00 0.00 -0.275 OA ATOM 21 C LIG 1 10.476 0.079 -1.775 0.00 0.00 +0.122 C ATOM 22 C LIG 1 10.004 -1.149 -2.508 0.00 0.00 -0.022 C ATOM 23 C LIG 1 9.050 -2.016 -2.128 0.00 0.00 -0.029 C ATOM 24 C LIG 1 8.241 -1.972 -0.864 0.00 0.00 +0.046 C ATOM 25 C LIG 1 7.098 -0.954 -0.933 0.00 0.00 +0.112 C BRANCH 16 26 ATOM 26 C LIG 1 10.503 3.911 0.033 0.00 0.00 +0.043 C BRANCH 26 27 ATOM 27 C LIG 1 10.476 4.280 1.517 0.00 0.00 +0.123 C BRANCH 27 28 ATOM 28 C LIG 1 11.422 5.421 1.807 0.00 0.00 +0.305 C ATOM 29 O LIG 1 12.506 5.570 1.265 0.00 0.00 -0.251 OA BRANCH 28 30 ATOM 30 O LIG 1 10.976 6.255 2.771 0.00 0.00 -0.481 OA ATOM 31 H LIG 1 10.090 6.046 3.123 0.00 0.00 +0.295 HD ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 16 26 BRANCH 11 32 ATOM 32 C LIG 1 8.291 1.142 2.758 0.00 0.00 +0.034 C BRANCH 32 33 ATOM 33 C LIG 1 9.166 0.065 3.435 0.00 0.00 -0.015 C ATOM 34 C LIG 1 10.504 -0.131 2.720 0.00 0.00 +0.007 C ATOM 35 C LIG 1 8.457 -1.276 3.613 0.00 0.00 +0.007 C ENDBRANCH 32 33 ENDBRANCH 11 32 ENDBRANCH 6 8 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 38 ATOM 36 N LIG 1 -0.915 -0.389 0.498 0.00 0.00 -0.303 N ATOM 37 H LIG 1 -0.933 0.539 0.081 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 0.219 -1.158 0.451 0.00 0.00 +0.234 C ATOM 39 O LIG 1 0.286 -2.290 0.928 0.00 0.00 -0.274 OA BRANCH 36 40 ATOM 40 C LIG 1 -2.169 -0.854 1.077 0.00 0.00 +0.156 C ATOM 41 C LIG 1 -2.135 -0.800 2.599 0.00 0.00 +0.038 C BRANCH 40 44 ATOM 42 N LIG 1 -4.563 -0.383 0.776 0.00 0.00 -0.302 N ATOM 43 H LIG 1 -4.723 -1.172 1.398 0.00 0.00 +0.150 HD ATOM 44 C LIG 1 -3.286 0.050 0.524 0.00 0.00 +0.234 C ATOM 45 O LIG 1 -3.039 1.084 -0.098 0.00 0.00 -0.274 OA BRANCH 42 46 ATOM 46 C LIG 1 -5.740 0.411 0.446 0.00 0.00 +0.159 C BRANCH 46 47 ATOM 47 C LIG 1 -6.923 -0.110 1.284 0.00 0.00 +0.234 C ATOM 48 N LIG 1 -8.059 0.659 1.250 0.00 0.00 -0.302 N ATOM 49 H LIG 1 -8.095 1.508 0.691 0.00 0.00 +0.150 HD ATOM 50 O LIG 1 -6.852 -1.145 1.948 0.00 0.00 -0.274 OA BRANCH 48 51 ATOM 51 C LIG 1 -9.247 0.316 2.020 0.00 0.00 +0.169 C BRANCH 51 52 ATOM 52 C LIG 1 -10.464 0.743 1.186 0.00 0.00 +0.234 C ATOM 53 N LIG 1 -11.627 0.086 1.493 0.00 0.00 -0.302 N ATOM 54 H LIG 1 -11.649 -0.652 2.191 0.00 0.00 +0.150 HD ATOM 55 O LIG 1 -10.403 1.641 0.348 0.00 0.00 -0.274 OA BRANCH 53 56 ATOM 56 C LIG 1 -12.925 0.431 0.910 0.00 0.00 +0.159 C BRANCH 56 57 ATOM 57 C LIG 1 -13.982 -0.217 1.826 0.00 0.00 +0.231 C ATOM 58 O LIG 1 -13.681 -0.975 2.749 0.00 0.00 -0.274 OA ATOM 59 N LIG 1 -15.280 0.100 1.568 0.00 0.00 -0.328 N ATOM 60 H LIG 1 -16.013 -0.298 2.138 0.00 0.00 +0.145 HD ATOM 61 H LIG 1 -15.545 0.727 0.804 0.00 0.00 +0.145 HD ENDBRANCH 56 57 BRANCH 56 62 ATOM 62 C LIG 1 -13.051 -0.061 -0.544 0.00 0.00 +0.041 C BRANCH 62 63 ATOM 63 C LIG 1 -13.092 1.085 -1.561 0.00 0.00 +0.098 C BRANCH 63 64 ATOM 64 C LIG 1 -14.331 1.942 -1.429 0.00 0.00 +0.211 C ATOM 65 O LIG 1 -15.248 1.709 -0.649 0.00 0.00 -0.276 OA ATOM 66 N LIG 1 -14.365 3.018 -2.264 0.00 0.00 -0.329 N ATOM 67 H LIG 1 -13.550 3.322 -2.779 0.00 0.00 +0.145 HD ATOM 68 H LIG 1 -15.133 3.669 -2.166 0.00 0.00 +0.145 HD ENDBRANCH 63 64 ENDBRANCH 62 63 ENDBRANCH 56 62 ENDBRANCH 53 56 ENDBRANCH 51 52 BRANCH 51 69 ATOM 69 C LIG 1 -9.312 1.032 3.364 0.00 0.00 +0.152 C BRANCH 69 70 ATOM 70 C LIG 1 -8.168 0.669 4.268 0.00 0.00 +0.307 C ATOM 71 O LIG 1 -7.127 1.309 4.323 0.00 0.00 -0.251 OA BRANCH 70 72 ATOM 72 O LIG 1 -8.390 -0.419 5.034 0.00 0.00 -0.481 OA ATOM 73 H LIG 1 -9.244 -0.869 4.899 0.00 0.00 +0.295 HD ENDBRANCH 70 72 ENDBRANCH 69 70 ENDBRANCH 51 69 ENDBRANCH 48 51 ENDBRANCH 46 47 BRANCH 46 74 ATOM 74 C LIG 1 -6.034 0.470 -1.064 0.00 0.00 +0.034 C BRANCH 74 76 ATOM 75 C LIG 1 -7.032 -1.870 -1.408 0.00 0.00 +0.007 C ATOM 76 C LIG 1 -5.971 -0.862 -1.844 0.00 0.00 -0.015 C ATOM 77 C LIG 1 -6.126 -0.580 -3.344 0.00 0.00 +0.007 C ENDBRANCH 74 76 ENDBRANCH 46 74 ENDBRANCH 42 46 ENDBRANCH 40 44 ENDBRANCH 36 40 ENDBRANCH 1 38 BRANCH 1 78 ATOM 78 C LIG 1 1.159 -0.371 -1.784 0.00 0.00 +0.033 C BRANCH 78 79 ATOM 79 C LIG 1 0.880 -1.710 -2.479 0.00 0.00 +0.023 C BRANCH 79 80 ATOM 80 C LIG 1 0.833 -1.549 -3.998 0.00 0.00 +0.115 C BRANCH 80 81 ATOM 81 N LIG 1 0.247 -2.720 -4.648 0.00 0.00 -0.356 N ATOM 82 H LIG 1 -0.233 -2.418 -5.496 0.00 0.00 +0.162 HD BRANCH 81 83 ATOM 83 C LIG 1 0.996 -3.785 -5.009 0.00 0.00 +0.188 C ATOM 84 N LIG 1 1.031 -4.164 -6.234 0.00 0.00 -0.269 NA ATOM 85 H LIG 1 1.650 -4.971 -6.321 0.00 0.00 +0.190 HD BRANCH 83 86 ATOM 86 N LIG 1 1.630 -4.420 -4.008 0.00 0.00 -0.370 N ATOM 87 H LIG 1 1.097 -4.372 -3.146 0.00 0.00 +0.159 HD ATOM 88 H LIG 1 1.877 -5.378 -4.217 0.00 0.00 +0.159 HD ENDBRANCH 83 86 ENDBRANCH 81 83 ENDBRANCH 80 81 ENDBRANCH 79 80 ENDBRANCH 78 79 ENDBRANCH 1 78 TORSDOF 32