REMARK Name = BDB042207 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.710 1.659 -1.827 0.00 0.00 +0.037 A ATOM 2 C LIG 1 1.888 0.733 -1.172 0.00 0.00 +0.021 A ATOM 3 C LIG 1 0.721 1.152 -0.511 0.00 0.00 -0.017 A ATOM 4 C LIG 1 0.362 2.521 -0.542 0.00 0.00 -0.017 A ATOM 5 C LIG 1 -0.825 2.934 0.084 0.00 0.00 +0.021 A ATOM 6 C LIG 1 -1.650 2.005 0.731 0.00 0.00 +0.037 A ATOM 7 C LIG 1 -1.264 0.665 0.813 0.00 0.00 +0.013 A ATOM 8 C LIG 1 1.194 3.438 -1.207 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -0.095 0.240 0.177 0.00 0.00 +0.009 A ATOM 10 C LIG 1 2.357 3.009 -1.854 0.00 0.00 +0.013 A ENDROOT BRANCH 1 16 ATOM 11 N LIG 1 6.632 -1.722 -1.021 0.00 0.00 -0.295 NA ATOM 12 C LIG 1 5.575 -1.167 -0.134 0.00 0.00 +0.071 C ATOM 13 C LIG 1 4.342 -2.071 0.061 0.00 0.00 +0.026 C ATOM 14 C LIG 1 5.107 0.229 -0.633 0.00 0.00 +0.126 C ATOM 15 N LIG 1 4.708 0.211 -2.050 0.00 0.00 -0.295 N ATOM 16 C LIG 1 3.899 1.211 -2.593 0.00 0.00 +0.247 C ATOM 17 O LIG 1 4.090 1.702 -3.705 0.00 0.00 -0.270 OA ATOM 18 C LIG 1 5.730 -0.350 -2.930 0.00 0.00 +0.123 C ATOM 19 C LIG 1 6.217 -1.725 -2.442 0.00 0.00 +0.103 C BRANCH 11 20 ATOM 20 C LIG 1 7.172 -3.029 -0.612 0.00 0.00 +0.105 C BRANCH 20 26 ATOM 21 C LIG 1 11.329 -5.438 -1.592 0.00 0.00 +0.025 C ATOM 22 C LIG 1 10.105 -4.710 -1.034 0.00 0.00 +0.065 C ATOM 23 N LIG 1 9.988 -4.979 0.417 0.00 0.00 -0.311 NA ATOM 24 H LIG 1 10.737 -4.441 0.853 0.00 0.00 +0.122 HD ATOM 25 C LIG 1 8.724 -4.376 0.913 0.00 0.00 +0.101 C ATOM 26 C LIG 1 8.400 -2.943 0.357 0.00 0.00 +0.085 C ATOM 27 N LIG 1 9.650 -2.365 -0.205 0.00 0.00 -0.287 NA ATOM 28 C LIG 1 10.190 -3.178 -1.319 0.00 0.00 +0.103 C BRANCH 27 29 ATOM 29 C LIG 1 9.568 -0.935 -0.530 0.00 0.00 +0.181 C BRANCH 29 30 ATOM 30 C LIG 1 10.965 -0.310 -0.716 0.00 0.00 +0.234 C ATOM 31 N LIG 1 11.811 -0.294 0.390 0.00 0.00 -0.268 N ATOM 32 C LIG 1 13.068 0.264 0.457 0.00 0.00 +0.057 A ATOM 33 C LIG 1 13.611 0.108 1.671 0.00 0.00 +0.048 A ATOM 34 N LIG 1 14.860 0.574 1.965 0.00 0.00 -0.324 N ATOM 35 H LIG 1 15.270 0.432 2.880 0.00 0.00 +0.169 HD ATOM 36 C LIG 1 15.648 1.225 1.041 0.00 0.00 +0.253 A ATOM 37 C LIG 1 15.031 1.451 -0.314 0.00 0.00 +0.023 A ATOM 38 O LIG 1 16.787 1.586 1.317 0.00 0.00 -0.268 OA ATOM 39 C LIG 1 12.722 -0.633 2.624 0.00 0.00 +0.023 C ATOM 40 C LIG 1 12.290 0.246 3.803 0.00 0.00 +0.019 C ATOM 41 C LIG 1 13.377 -1.927 3.130 0.00 0.00 +0.019 C ATOM 42 C LIG 1 13.802 0.953 -0.568 0.00 0.00 +0.034 A ATOM 43 C LIG 1 11.523 -0.949 1.692 0.00 0.00 +0.126 C ATOM 44 O LIG 1 11.261 0.172 -1.814 0.00 0.00 -0.274 OA BRANCH 37 45 ATOM 45 C LIG 1 15.854 2.199 -1.327 0.00 0.00 +0.075 C BRANCH 45 46 ATOM 46 C LIG 1 15.797 3.701 -1.133 0.00 0.00 -0.043 A ATOM 47 C LIG 1 16.830 4.364 -0.452 0.00 0.00 +0.007 A ATOM 48 C LIG 1 16.758 5.739 -0.223 0.00 0.00 +0.038 A ATOM 49 C LIG 1 15.654 6.452 -0.677 0.00 0.00 +0.123 A ATOM 50 F LIG 1 15.582 7.772 -0.454 0.00 0.00 -0.205 F ATOM 51 C LIG 1 14.622 5.816 -1.354 0.00 0.00 +0.038 A ATOM 52 C LIG 1 14.688 4.440 -1.582 0.00 0.00 +0.007 A ENDBRANCH 45 46 ENDBRANCH 37 45 ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 20 26 ENDBRANCH 11 20 ENDBRANCH 1 16 BRANCH 6 53 ATOM 53 C LIG 1 -2.878 2.498 1.391 0.00 0.00 +0.247 C ATOM 54 N LIG 1 -4.123 1.977 1.030 0.00 0.00 -0.295 N ATOM 55 C LIG 1 -4.317 0.819 0.144 0.00 0.00 +0.126 C ATOM 56 C LIG 1 -5.739 0.727 -0.474 0.00 0.00 +0.071 C ATOM 57 C LIG 1 -5.847 -0.509 -1.369 0.00 0.00 +0.026 C ATOM 58 N LIG 1 -6.843 0.894 0.508 0.00 0.00 -0.295 NA ATOM 59 C LIG 1 -6.627 2.203 1.175 0.00 0.00 +0.103 C ATOM 60 C LIG 1 -5.261 2.351 1.873 0.00 0.00 +0.123 C ATOM 61 O LIG 1 -2.739 3.386 2.231 0.00 0.00 -0.270 OA BRANCH 58 62 ATOM 62 C LIG 1 -6.987 -0.184 1.516 0.00 0.00 +0.105 C BRANCH 62 63 ATOM 63 C LIG 1 -7.718 -1.508 1.097 0.00 0.00 +0.085 C ATOM 64 N LIG 1 -8.918 -1.368 0.213 0.00 0.00 -0.287 NA ATOM 65 C LIG 1 -9.452 -2.731 -0.036 0.00 0.00 +0.103 C ATOM 66 C LIG 1 -9.767 -3.550 1.245 0.00 0.00 +0.065 C ATOM 67 C LIG 1 -10.254 -4.951 0.877 0.00 0.00 +0.025 C ATOM 68 N LIG 1 -8.590 -3.667 2.120 0.00 0.00 -0.311 NA ATOM 69 H LIG 1 -8.854 -4.114 2.998 0.00 0.00 +0.122 HD ATOM 70 C LIG 1 -8.000 -2.350 2.385 0.00 0.00 +0.101 C BRANCH 64 71 ATOM 71 C LIG 1 -9.926 -0.434 0.765 0.00 0.00 +0.181 C BRANCH 71 72 ATOM 72 C LIG 1 -11.094 -0.085 -0.198 0.00 0.00 +0.234 C ATOM 73 N LIG 1 -11.863 1.012 0.198 0.00 0.00 -0.268 N ATOM 74 C LIG 1 -13.065 1.408 -0.345 0.00 0.00 +0.057 A ATOM 75 C LIG 1 -13.546 2.498 0.264 0.00 0.00 +0.048 A ATOM 76 N LIG 1 -14.760 3.031 -0.067 0.00 0.00 -0.324 N ATOM 77 H LIG 1 -15.121 3.851 0.403 0.00 0.00 +0.169 HD ATOM 78 C LIG 1 -15.586 2.472 -1.021 0.00 0.00 +0.253 A ATOM 79 C LIG 1 -15.063 1.239 -1.707 0.00 0.00 +0.023 A ATOM 80 O LIG 1 -16.682 2.959 -1.285 0.00 0.00 -0.268 OA ATOM 81 C LIG 1 -12.638 3.019 1.339 0.00 0.00 +0.023 C ATOM 82 C LIG 1 -13.325 3.065 2.708 0.00 0.00 +0.019 C ATOM 83 C LIG 1 -12.064 4.392 0.974 0.00 0.00 +0.019 C ATOM 84 C LIG 1 -13.837 0.774 -1.379 0.00 0.00 +0.034 A ATOM 85 C LIG 1 -11.529 1.932 1.309 0.00 0.00 +0.126 C ATOM 86 O LIG 1 -11.363 -0.757 -1.197 0.00 0.00 -0.274 OA BRANCH 79 87 ATOM 87 C LIG 1 -15.945 0.597 -2.740 0.00 0.00 +0.075 C BRANCH 87 88 ATOM 88 C LIG 1 -16.787 -0.524 -2.163 0.00 0.00 -0.043 A ATOM 89 C LIG 1 -16.310 -1.845 -2.165 0.00 0.00 +0.007 A ATOM 90 C LIG 1 -17.069 -2.871 -1.596 0.00 0.00 +0.038 A ATOM 91 C LIG 1 -18.297 -2.577 -1.017 0.00 0.00 +0.123 A ATOM 92 F LIG 1 -19.017 -3.561 -0.464 0.00 0.00 -0.205 F ATOM 93 C LIG 1 -18.785 -1.275 -0.998 0.00 0.00 +0.038 A ATOM 94 C LIG 1 -18.030 -0.248 -1.569 0.00 0.00 +0.007 A ENDBRANCH 87 88 ENDBRANCH 79 87 ENDBRANCH 71 72 ENDBRANCH 64 71 ENDBRANCH 62 63 ENDBRANCH 58 62 ENDBRANCH 6 53 TORSDOF 14