REMARK Name = BDB042295 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.443 0.294 0.879 0.00 0.00 -0.030 A ATOM 2 C LIG 1 0.788 -0.155 -0.275 0.00 0.00 +0.005 A ATOM 3 C LIG 1 -0.450 -0.803 -0.190 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -1.047 -1.048 1.053 0.00 0.00 -0.030 A ATOM 5 C LIG 1 -0.390 -0.601 2.207 0.00 0.00 +0.005 A ATOM 6 C LIG 1 0.841 0.054 2.122 0.00 0.00 +0.005 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -2.401 -1.709 1.196 0.00 0.00 +0.142 C BRANCH 7 8 ATOM 8 N LIG 1 -2.747 -2.644 0.123 0.00 0.00 -0.300 N ATOM 9 C LIG 1 -3.736 -2.431 -0.833 0.00 0.00 +0.216 C ATOM 10 O LIG 1 -4.028 -3.287 -1.669 0.00 0.00 -0.276 OA ATOM 11 C LIG 1 -2.073 -3.935 0.152 0.00 0.00 +0.132 C BRANCH 9 12 ATOM 12 C LIG 1 -4.438 -1.077 -0.818 0.00 0.00 +0.099 C BRANCH 12 13 ATOM 13 C LIG 1 -5.581 -0.955 -1.848 0.00 0.00 +0.000 C ATOM 14 C LIG 1 -6.769 -1.861 -1.454 0.00 0.00 +0.019 C ATOM 15 C LIG 1 -8.116 -1.235 -1.809 0.00 0.00 +0.085 C ATOM 16 N LIG 1 -8.348 0.063 -1.160 0.00 0.00 -0.301 NA ATOM 17 C LIG 1 -7.121 0.853 -0.974 0.00 0.00 +0.085 C ATOM 18 C LIG 1 -6.034 0.511 -1.990 0.00 0.00 +0.019 C BRANCH 16 19 ATOM 19 C LIG 1 -9.098 -0.030 0.109 0.00 0.00 +0.104 C BRANCH 19 20 ATOM 20 C LIG 1 -10.609 -0.402 -0.087 0.00 0.00 +0.085 C ATOM 21 N LIG 1 -11.564 0.596 0.454 0.00 0.00 -0.287 NA ATOM 22 C LIG 1 -11.493 0.707 1.921 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -11.104 -0.620 2.644 0.00 0.00 +0.065 C ATOM 24 C LIG 1 -11.714 -0.672 4.043 0.00 0.00 +0.025 C ATOM 25 N LIG 1 -11.501 -1.812 1.886 0.00 0.00 -0.311 NA ATOM 26 H LIG 1 -11.250 -2.667 2.377 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 -10.918 -1.808 0.532 0.00 0.00 +0.101 C BRANCH 21 28 ATOM 28 C LIG 1 -11.516 1.881 -0.265 0.00 0.00 +0.181 C BRANCH 28 29 ATOM 29 C LIG 1 -12.495 2.920 0.284 0.00 0.00 +0.234 C ATOM 30 N LIG 1 -13.841 2.893 -0.037 0.00 0.00 -0.268 N ATOM 31 C LIG 1 -14.646 1.998 -0.701 0.00 0.00 +0.057 A ATOM 32 C LIG 1 -15.909 2.443 -0.767 0.00 0.00 +0.048 A ATOM 33 N LIG 1 -16.905 1.726 -1.368 0.00 0.00 -0.324 N ATOM 34 H LIG 1 -17.848 2.087 -1.427 0.00 0.00 +0.169 HD ATOM 35 C LIG 1 -16.698 0.486 -1.929 0.00 0.00 +0.253 A ATOM 36 C LIG 1 -15.308 -0.062 -1.798 0.00 0.00 +0.023 A ATOM 37 O LIG 1 -17.595 -0.121 -2.502 0.00 0.00 -0.268 OA ATOM 38 C LIG 1 -16.103 3.778 -0.111 0.00 0.00 +0.023 C ATOM 39 C LIG 1 -17.113 3.714 1.039 0.00 0.00 +0.019 C ATOM 40 C LIG 1 -16.507 4.855 -1.123 0.00 0.00 +0.019 C ATOM 41 C LIG 1 -14.345 0.703 -1.242 0.00 0.00 +0.034 A ATOM 42 C LIG 1 -14.673 4.024 0.426 0.00 0.00 +0.126 C ATOM 43 O LIG 1 -12.044 3.824 1.006 0.00 0.00 -0.274 OA BRANCH 36 44 ATOM 44 C LIG 1 -15.066 -1.455 -2.301 0.00 0.00 +0.075 C BRANCH 44 45 ATOM 45 C LIG 1 -15.535 -2.523 -1.335 0.00 0.00 -0.043 A ATOM 46 C LIG 1 -14.877 -2.716 -0.108 0.00 0.00 +0.007 A ATOM 47 C LIG 1 -15.312 -3.699 0.781 0.00 0.00 +0.038 A ATOM 48 C LIG 1 -16.404 -4.488 0.448 0.00 0.00 +0.123 A ATOM 49 F LIG 1 -16.821 -5.434 1.302 0.00 0.00 -0.205 F ATOM 50 C LIG 1 -17.075 -4.309 -0.755 0.00 0.00 +0.038 A ATOM 51 C LIG 1 -16.643 -3.325 -1.646 0.00 0.00 +0.007 A ENDBRANCH 44 45 ENDBRANCH 36 44 ENDBRANCH 28 29 ENDBRANCH 21 28 ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 7 8 ENDBRANCH 4 7 BRANCH 1 52 ATOM 52 C LIG 1 2.804 0.954 0.845 0.00 0.00 +0.142 C BRANCH 52 54 ATOM 53 C LIG 1 3.870 1.304 -1.425 0.00 0.00 +0.216 C ATOM 54 N LIG 1 3.091 1.735 -0.359 0.00 0.00 -0.300 N ATOM 55 C LIG 1 2.379 3.000 -0.491 0.00 0.00 +0.132 C ATOM 56 O LIG 1 3.992 1.960 -2.461 0.00 0.00 -0.276 OA BRANCH 53 57 ATOM 57 C LIG 1 4.627 -0.008 -1.290 0.00 0.00 +0.099 C BRANCH 57 61 ATOM 58 N LIG 1 8.609 0.017 0.506 0.00 0.00 -0.301 NA ATOM 59 C LIG 1 8.405 0.443 -0.883 0.00 0.00 +0.085 C ATOM 60 C LIG 1 6.989 0.958 -1.172 0.00 0.00 +0.019 C ATOM 61 C LIG 1 5.898 0.147 -0.443 0.00 0.00 +0.000 C ATOM 62 C LIG 1 6.451 -1.218 -0.022 0.00 0.00 +0.019 C ATOM 63 C LIG 1 7.672 -1.051 0.895 0.00 0.00 +0.085 C BRANCH 58 64 ATOM 64 C LIG 1 8.604 1.135 1.474 0.00 0.00 +0.104 C BRANCH 64 70 ATOM 65 C LIG 1 12.828 5.110 1.790 0.00 0.00 +0.025 C ATOM 66 C LIG 1 11.916 3.917 2.076 0.00 0.00 +0.065 C ATOM 67 N LIG 1 10.536 4.409 2.272 0.00 0.00 -0.311 NA ATOM 68 H LIG 1 10.264 4.929 1.437 0.00 0.00 +0.122 HD ATOM 69 C LIG 1 9.612 3.272 2.428 0.00 0.00 +0.101 C ATOM 70 C LIG 1 9.706 2.229 1.274 0.00 0.00 +0.085 C ATOM 71 N LIG 1 11.094 1.719 1.058 0.00 0.00 -0.287 NA ATOM 72 C LIG 1 12.009 2.878 0.924 0.00 0.00 +0.103 C BRANCH 71 73 ATOM 73 C LIG 1 11.531 0.794 2.129 0.00 0.00 +0.181 C BRANCH 73 74 ATOM 74 C LIG 1 12.905 0.170 1.830 0.00 0.00 +0.234 C ATOM 75 N LIG 1 12.949 -0.813 0.848 0.00 0.00 -0.268 N ATOM 76 C LIG 1 14.049 -1.533 0.449 0.00 0.00 +0.057 A ATOM 77 C LIG 1 13.750 -2.390 -0.533 0.00 0.00 +0.048 A ATOM 78 N LIG 1 14.692 -3.216 -1.078 0.00 0.00 -0.324 N ATOM 79 H LIG 1 14.454 -3.865 -1.816 0.00 0.00 +0.169 HD ATOM 80 C LIG 1 16.005 -3.225 -0.661 0.00 0.00 +0.253 A ATOM 81 C LIG 1 16.359 -2.256 0.434 0.00 0.00 +0.023 A ATOM 82 O LIG 1 16.826 -3.995 -1.149 0.00 0.00 -0.268 OA ATOM 83 C LIG 1 12.304 -2.342 -0.932 0.00 0.00 +0.023 C ATOM 84 C LIG 1 11.595 -3.671 -0.653 0.00 0.00 +0.019 C ATOM 85 C LIG 1 12.124 -1.935 -2.397 0.00 0.00 +0.019 C ATOM 86 C LIG 1 15.392 -1.471 0.955 0.00 0.00 +0.034 A ATOM 87 C LIG 1 11.791 -1.229 0.022 0.00 0.00 +0.126 C ATOM 88 O LIG 1 13.886 0.551 2.475 0.00 0.00 -0.274 OA BRANCH 81 89 ATOM 89 C LIG 1 17.777 -2.255 0.924 0.00 0.00 +0.075 C BRANCH 89 90 ATOM 90 C LIG 1 18.674 -1.321 0.140 0.00 0.00 -0.043 A ATOM 91 C LIG 1 18.793 0.028 0.512 0.00 0.00 +0.007 A ATOM 92 C LIG 1 19.605 0.892 -0.223 0.00 0.00 +0.038 A ATOM 93 C LIG 1 20.293 0.411 -1.330 0.00 0.00 +0.123 A ATOM 94 F LIG 1 21.071 1.244 -2.035 0.00 0.00 -0.205 F ATOM 95 C LIG 1 20.183 -0.918 -1.719 0.00 0.00 +0.038 A ATOM 96 C LIG 1 19.372 -1.784 -0.986 0.00 0.00 +0.007 A ENDBRANCH 89 90 ENDBRANCH 81 89 ENDBRANCH 73 74 ENDBRANCH 71 73 ENDBRANCH 64 70 ENDBRANCH 58 64 ENDBRANCH 57 61 ENDBRANCH 53 57 ENDBRANCH 52 54 ENDBRANCH 1 52 TORSDOF 20