REMARK Name = BDB042303 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.367 -1.782 -1.194 0.00 0.00 +0.124 A ATOM 2 C LIG 1 0.376 -1.358 -2.087 0.00 0.00 +0.091 A ATOM 3 C LIG 1 -0.507 -2.282 -2.653 0.00 0.00 +0.124 A ATOM 4 C LIG 1 -0.350 -3.641 -2.374 0.00 0.00 +0.046 A ATOM 5 C LIG 1 0.654 -4.075 -1.511 0.00 0.00 +0.007 A ATOM 6 C LIG 1 1.504 -3.144 -0.918 0.00 0.00 +0.046 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 -1.566 -1.990 -3.471 0.00 0.00 -0.489 OA BRANCH 7 8 ATOM 8 C LIG 1 -2.009 -0.631 -3.549 0.00 0.00 +0.261 C BRANCH 8 9 ATOM 9 C LIG 1 -2.730 -0.161 -2.275 0.00 0.00 +0.170 C ATOM 10 O LIG 1 -3.013 1.246 -2.409 0.00 0.00 -0.371 OA ATOM 11 C LIG 1 -4.091 1.685 -1.563 0.00 0.00 +0.175 C ATOM 12 C LIG 1 -4.307 0.781 -0.337 0.00 0.00 +0.112 C ATOM 13 N LIG 1 -4.679 -0.598 -0.729 0.00 0.00 -0.296 NA ATOM 14 C LIG 1 -4.017 -0.973 -2.007 0.00 0.00 +0.119 C BRANCH 13 15 ATOM 15 C LIG 1 -4.378 -1.587 0.330 0.00 0.00 +0.104 C BRANCH 15 16 ATOM 16 C LIG 1 -4.981 -1.401 1.770 0.00 0.00 +0.085 C ATOM 17 N LIG 1 -6.231 -0.608 1.815 0.00 0.00 -0.287 NA ATOM 18 C LIG 1 -6.468 0.019 3.131 0.00 0.00 +0.103 C ATOM 19 C LIG 1 -5.738 -0.610 4.352 0.00 0.00 +0.065 C ATOM 20 C LIG 1 -6.445 -1.887 4.822 0.00 0.00 +0.025 C ATOM 21 N LIG 1 -4.300 -0.868 4.150 0.00 0.00 -0.311 NA ATOM 22 H LIG 1 -4.053 -1.779 4.535 0.00 0.00 +0.122 HD ATOM 23 C LIG 1 -3.912 -0.808 2.732 0.00 0.00 +0.101 C BRANCH 17 24 ATOM 24 C LIG 1 -7.399 -1.315 1.265 0.00 0.00 +0.181 C BRANCH 24 25 ATOM 25 C LIG 1 -8.516 -0.339 0.796 0.00 0.00 +0.234 C ATOM 26 N LIG 1 -9.258 -0.734 -0.320 0.00 0.00 -0.268 N ATOM 27 C LIG 1 -10.422 -0.158 -0.787 0.00 0.00 +0.057 A ATOM 28 C LIG 1 -11.120 0.952 -0.208 0.00 0.00 +0.034 A ATOM 29 C LIG 1 -12.301 1.358 -0.704 0.00 0.00 +0.023 A ATOM 30 C LIG 1 -12.874 0.662 -1.903 0.00 0.00 +0.255 A ATOM 31 N LIG 1 -12.112 -0.382 -2.456 0.00 0.00 -0.313 N ATOM 32 C LIG 1 -12.705 -1.092 -3.575 0.00 0.00 +0.152 C ATOM 33 O LIG 1 -13.959 1.027 -2.356 0.00 0.00 -0.267 OA ATOM 34 C LIG 1 -10.909 -0.775 -1.877 0.00 0.00 +0.050 A ATOM 35 C LIG 1 -9.986 -1.893 -2.327 0.00 0.00 +0.023 C ATOM 36 C LIG 1 -9.244 -1.557 -3.631 0.00 0.00 +0.019 C ATOM 37 C LIG 1 -10.639 -3.277 -2.415 0.00 0.00 +0.019 C ATOM 38 C LIG 1 -8.950 -1.895 -1.164 0.00 0.00 +0.126 C ATOM 39 O LIG 1 -8.765 0.692 1.429 0.00 0.00 -0.274 OA BRANCH 29 40 ATOM 40 C LIG 1 -13.068 2.521 -0.138 0.00 0.00 +0.075 C BRANCH 40 41 ATOM 41 C LIG 1 -14.047 2.118 0.943 0.00 0.00 -0.043 A ATOM 42 C LIG 1 -15.353 1.724 0.611 0.00 0.00 +0.007 A ATOM 43 C LIG 1 -16.247 1.339 1.611 0.00 0.00 +0.038 A ATOM 44 C LIG 1 -15.835 1.335 2.936 0.00 0.00 +0.123 A ATOM 45 F LIG 1 -16.694 0.958 3.892 0.00 0.00 -0.205 F ATOM 46 C LIG 1 -14.544 1.709 3.284 0.00 0.00 +0.038 A ATOM 47 C LIG 1 -13.648 2.103 2.291 0.00 0.00 +0.007 A ENDBRANCH 40 41 ENDBRANCH 29 40 ENDBRANCH 24 25 ENDBRANCH 17 24 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 3 7 BRANCH 1 48 ATOM 48 O LIG 1 2.247 -0.974 -0.523 0.00 0.00 -0.489 OA BRANCH 48 49 ATOM 49 C LIG 1 2.127 0.438 -0.730 0.00 0.00 +0.261 C BRANCH 49 52 ATOM 50 N LIG 1 5.085 1.605 1.457 0.00 0.00 -0.296 NA ATOM 51 C LIG 1 4.339 0.693 0.563 0.00 0.00 +0.119 C ATOM 52 C LIG 1 2.904 1.217 0.341 0.00 0.00 +0.170 C ATOM 53 O LIG 1 2.133 1.187 1.565 0.00 0.00 -0.371 OA ATOM 54 C LIG 1 2.934 1.363 2.738 0.00 0.00 +0.175 C ATOM 55 C LIG 1 4.205 2.188 2.491 0.00 0.00 +0.112 C BRANCH 50 56 ATOM 56 C LIG 1 6.305 0.987 2.007 0.00 0.00 +0.104 C BRANCH 56 62 ATOM 57 C LIG 1 9.075 4.234 4.578 0.00 0.00 +0.025 C ATOM 58 C LIG 1 9.556 3.588 3.274 0.00 0.00 +0.065 C ATOM 59 N LIG 1 9.735 2.131 3.456 0.00 0.00 -0.311 NA ATOM 60 H LIG 1 10.185 1.933 4.350 0.00 0.00 +0.122 HD ATOM 61 C LIG 1 8.474 1.372 3.352 0.00 0.00 +0.101 C ATOM 62 C LIG 1 7.368 2.033 2.480 0.00 0.00 +0.085 C ATOM 63 N LIG 1 7.925 2.893 1.402 0.00 0.00 -0.287 NA ATOM 64 C LIG 1 8.649 4.007 2.062 0.00 0.00 +0.103 C BRANCH 63 65 ATOM 65 C LIG 1 8.850 2.169 0.495 0.00 0.00 +0.181 C BRANCH 65 66 ATOM 66 C LIG 1 8.718 2.643 -0.962 0.00 0.00 +0.234 C ATOM 67 N LIG 1 9.136 1.759 -1.954 0.00 0.00 -0.268 N ATOM 68 C LIG 1 9.955 0.654 -1.940 0.00 0.00 +0.057 A ATOM 69 C LIG 1 10.861 0.257 -0.908 0.00 0.00 +0.034 A ATOM 70 C LIG 1 11.601 -0.860 -1.023 0.00 0.00 +0.023 A ATOM 71 C LIG 1 11.501 -1.685 -2.272 0.00 0.00 +0.255 A ATOM 72 N LIG 1 10.658 -1.189 -3.286 0.00 0.00 -0.313 N ATOM 73 C LIG 1 10.639 -1.926 -4.537 0.00 0.00 +0.152 C ATOM 74 O LIG 1 12.166 -2.712 -2.373 0.00 0.00 -0.267 OA ATOM 75 C LIG 1 9.914 -0.027 -3.099 0.00 0.00 +0.050 A ATOM 76 C LIG 1 8.958 0.637 -4.077 0.00 0.00 +0.023 C ATOM 77 C LIG 1 7.638 -0.139 -4.220 0.00 0.00 +0.019 C ATOM 78 C LIG 1 9.551 0.959 -5.452 0.00 0.00 +0.019 C ATOM 79 C LIG 1 8.675 1.972 -3.326 0.00 0.00 +0.126 C ATOM 80 O LIG 1 8.236 3.740 -1.266 0.00 0.00 -0.274 OA BRANCH 70 81 ATOM 81 C LIG 1 12.608 -1.274 0.017 0.00 0.00 +0.075 C BRANCH 81 82 ATOM 82 C LIG 1 11.992 -2.054 1.156 0.00 0.00 -0.043 A ATOM 83 C LIG 1 11.898 -3.452 1.086 0.00 0.00 +0.007 A ATOM 84 C LIG 1 11.313 -4.170 2.130 0.00 0.00 +0.038 A ATOM 85 C LIG 1 10.813 -3.492 3.234 0.00 0.00 +0.123 A ATOM 86 F LIG 1 10.246 -4.181 4.233 0.00 0.00 -0.205 F ATOM 87 C LIG 1 10.889 -2.107 3.317 0.00 0.00 +0.038 A ATOM 88 C LIG 1 11.477 -1.386 2.278 0.00 0.00 +0.007 A ENDBRANCH 81 82 ENDBRANCH 70 81 ENDBRANCH 65 66 ENDBRANCH 63 65 ENDBRANCH 56 62 ENDBRANCH 50 56 ENDBRANCH 49 52 ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 18