REMARK Name = BDB055909 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.565 -0.363 0.178 0.00 0.00 +0.035 A ATOM 2 C LIG 1 0.658 0.214 -0.716 0.00 0.00 +0.025 A ATOM 3 C LIG 1 -0.698 0.300 -0.385 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -1.150 -0.113 0.874 0.00 0.00 +0.035 A ATOM 5 C LIG 1 -0.235 -0.644 1.782 0.00 0.00 +0.025 A ATOM 6 C LIG 1 1.111 -0.789 1.427 0.00 0.00 +0.025 A ENDROOT BRANCH 1 18 ATOM 7 C LIG 1 7.498 -2.374 -0.087 0.00 0.00 +0.176 C ATOM 8 C LIG 1 8.302 -2.077 -1.379 0.00 0.00 +0.238 C ATOM 9 O LIG 1 9.501 -2.404 -1.407 0.00 0.00 -0.273 OA ATOM 10 N LIG 1 7.825 -1.264 -2.389 0.00 0.00 -0.285 N ATOM 11 C LIG 1 6.441 -1.243 -2.851 0.00 0.00 +0.078 C ATOM 12 C LIG 1 6.552 -1.150 -4.376 0.00 0.00 +0.025 C ATOM 13 C LIG 1 7.810 -0.329 -4.589 0.00 0.00 +0.034 C ATOM 14 C LIG 1 5.659 -0.065 -2.269 0.00 0.00 +0.041 C ATOM 15 C LIG 1 5.633 -0.049 -0.746 0.00 0.00 +0.111 C ATOM 16 N LIG 1 5.112 -1.283 -0.169 0.00 0.00 -0.283 N ATOM 17 C LIG 1 3.764 -1.481 0.170 0.00 0.00 +0.307 C ATOM 18 N LIG 1 2.918 -0.459 -0.204 0.00 0.00 -0.269 N ATOM 19 H LIG 1 3.144 -0.019 -1.081 0.00 0.00 +0.156 HD ATOM 20 O LIG 1 3.381 -2.520 0.710 0.00 0.00 -0.252 OA ATOM 21 C LIG 1 8.737 -0.820 -3.472 0.00 0.00 +0.162 C ATOM 22 C LIG 1 5.967 -2.483 -0.055 0.00 0.00 +0.141 C BRANCH 7 24 ATOM 23 C LIG 1 8.218 -1.965 2.256 0.00 0.00 +0.230 C ATOM 24 N LIG 1 8.042 -1.515 0.968 0.00 0.00 -0.301 N ATOM 25 H LIG 1 8.280 -0.557 0.743 0.00 0.00 +0.150 HD ATOM 26 O LIG 1 7.919 -3.105 2.609 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 8.864 -0.933 3.211 0.00 0.00 +0.137 C ATOM 28 C LIG 1 10.312 -1.358 3.447 0.00 0.00 +0.034 C BRANCH 27 30 ATOM 29 C LIG 1 8.573 0.013 5.452 0.00 0.00 +0.101 C ATOM 30 N LIG 1 8.034 -0.859 4.425 0.00 0.00 -0.309 NA ATOM 31 H LIG 1 7.912 -1.809 4.784 0.00 0.00 +0.122 HD ENDBRANCH 27 30 ENDBRANCH 23 27 ENDBRANCH 7 24 BRANCH 21 32 ATOM 32 C LIG 1 9.748 0.292 -3.075 0.00 0.00 +0.234 C ATOM 33 N LIG 1 10.437 0.058 -1.906 0.00 0.00 -0.303 N ATOM 34 H LIG 1 10.354 -0.867 -1.489 0.00 0.00 +0.150 HD ATOM 35 O LIG 1 10.005 1.242 -3.814 0.00 0.00 -0.274 OA BRANCH 33 36 ATOM 36 C LIG 1 11.534 0.903 -1.453 0.00 0.00 +0.134 C BRANCH 36 37 ATOM 37 C LIG 1 10.948 2.123 -0.748 0.00 0.00 -0.023 A ATOM 38 C LIG 1 11.190 3.413 -1.246 0.00 0.00 +0.006 A ATOM 39 C LIG 1 10.669 4.528 -0.588 0.00 0.00 +0.000 A ATOM 40 C LIG 1 9.895 4.374 0.559 0.00 0.00 +0.000 A ATOM 41 C LIG 1 9.636 3.099 1.056 0.00 0.00 +0.000 A ATOM 42 C LIG 1 10.157 1.982 0.405 0.00 0.00 +0.006 A ENDBRANCH 36 37 BRANCH 36 43 ATOM 43 C LIG 1 12.550 0.090 -0.637 0.00 0.00 -0.023 A ATOM 44 C LIG 1 13.165 0.583 0.526 0.00 0.00 +0.006 A ATOM 45 C LIG 1 14.078 -0.193 1.244 0.00 0.00 +0.000 A ATOM 46 C LIG 1 14.427 -1.463 0.793 0.00 0.00 +0.000 A ATOM 47 C LIG 1 13.863 -1.955 -0.377 0.00 0.00 +0.000 A ATOM 48 C LIG 1 12.942 -1.183 -1.091 0.00 0.00 +0.006 A ENDBRANCH 36 43 ENDBRANCH 33 36 ENDBRANCH 21 32 ENDBRANCH 1 18 BRANCH 4 49 ATOM 49 N LIG 1 -2.526 -0.029 1.136 0.00 0.00 -0.269 N ATOM 50 H LIG 1 -3.135 0.208 0.350 0.00 0.00 +0.156 HD ATOM 51 C LIG 1 -3.136 -0.017 2.371 0.00 0.00 +0.307 C ATOM 52 N LIG 1 -4.526 -0.228 2.293 0.00 0.00 -0.283 N ATOM 53 C LIG 1 -4.998 -1.351 1.465 0.00 0.00 +0.141 C ATOM 54 C LIG 1 -6.273 -1.135 0.640 0.00 0.00 +0.176 C ATOM 55 C LIG 1 -7.516 -1.396 1.504 0.00 0.00 +0.238 C ATOM 56 O LIG 1 -7.856 -2.523 1.860 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 -8.201 -0.252 1.895 0.00 0.00 -0.285 N ATOM 58 C LIG 1 -7.843 0.380 3.157 0.00 0.00 +0.078 C ATOM 59 C LIG 1 -8.966 1.408 3.322 0.00 0.00 +0.025 C ATOM 60 C LIG 1 -10.197 0.642 2.864 0.00 0.00 +0.034 C ATOM 61 C LIG 1 -6.470 1.052 3.217 0.00 0.00 +0.041 C ATOM 62 C LIG 1 -9.662 -0.314 1.798 0.00 0.00 +0.162 C ATOM 63 C LIG 1 -5.310 0.093 3.484 0.00 0.00 +0.111 C ATOM 64 O LIG 1 -2.555 0.194 3.435 0.00 0.00 -0.252 OA BRANCH 54 65 ATOM 65 N LIG 1 -6.390 0.115 -0.120 0.00 0.00 -0.301 N ATOM 66 H LIG 1 -7.354 0.399 -0.304 0.00 0.00 +0.150 HD ATOM 67 C LIG 1 -5.447 0.484 -1.053 0.00 0.00 +0.230 C ATOM 68 O LIG 1 -4.307 0.021 -1.050 0.00 0.00 -0.274 OA BRANCH 67 69 ATOM 69 C LIG 1 -5.934 1.554 -2.062 0.00 0.00 +0.137 C ATOM 70 C LIG 1 -5.319 1.265 -3.432 0.00 0.00 +0.034 C BRANCH 69 71 ATOM 71 N LIG 1 -5.522 2.914 -1.654 0.00 0.00 -0.309 NA ATOM 72 H LIG 1 -5.757 3.567 -2.401 0.00 0.00 +0.122 HD ATOM 73 C LIG 1 -6.168 3.353 -0.426 0.00 0.00 +0.101 C ENDBRANCH 69 71 ENDBRANCH 67 69 ENDBRANCH 54 65 BRANCH 62 74 ATOM 74 C LIG 1 -10.110 0.042 0.365 0.00 0.00 +0.234 C ATOM 75 N LIG 1 -11.477 0.026 0.195 0.00 0.00 -0.303 N ATOM 76 H LIG 1 -12.057 -0.288 0.959 0.00 0.00 +0.150 HD ATOM 77 O LIG 1 -9.313 0.278 -0.545 0.00 0.00 -0.274 OA BRANCH 75 78 ATOM 78 C LIG 1 -12.107 0.001 -1.118 0.00 0.00 +0.134 C BRANCH 78 79 ATOM 79 C LIG 1 -12.643 -1.418 -1.317 0.00 0.00 -0.023 A ATOM 80 C LIG 1 -11.994 -2.303 -2.191 0.00 0.00 +0.006 A ATOM 81 C LIG 1 -12.448 -3.617 -2.337 0.00 0.00 +0.000 A ATOM 82 C LIG 1 -13.556 -4.060 -1.616 0.00 0.00 +0.000 A ATOM 83 C LIG 1 -14.205 -3.195 -0.741 0.00 0.00 +0.000 A ATOM 84 C LIG 1 -13.746 -1.887 -0.583 0.00 0.00 +0.006 A ENDBRANCH 78 79 BRANCH 78 85 ATOM 85 C LIG 1 -13.143 1.115 -1.269 0.00 0.00 -0.023 A ATOM 86 C LIG 1 -14.205 1.007 -2.183 0.00 0.00 +0.006 A ATOM 87 C LIG 1 -15.126 2.046 -2.352 0.00 0.00 +0.000 A ATOM 88 C LIG 1 -14.987 3.223 -1.621 0.00 0.00 +0.000 A ATOM 89 C LIG 1 -13.923 3.371 -0.738 0.00 0.00 +0.000 A ATOM 90 C LIG 1 -13.006 2.331 -0.573 0.00 0.00 +0.006 A ENDBRANCH 78 85 ENDBRANCH 75 78 ENDBRANCH 62 74 ENDBRANCH 4 49 TORSDOF 16