REMARK Name = BDB042227 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.573 2.305 1.768 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.418 2.394 2.777 0.00 0.00 +0.009 C BRANCH 2 3 ATOM 3 C LIG 1 0.891 1.688 2.431 0.00 0.00 +0.096 C BRANCH 3 4 ATOM 4 C LIG 1 1.562 2.183 1.162 0.00 0.00 +0.213 C ATOM 5 N LIG 1 2.714 1.480 0.861 0.00 0.00 -0.311 N ATOM 6 H LIG 1 3.158 0.956 1.605 0.00 0.00 +0.149 HD ATOM 7 O LIG 1 1.132 3.092 0.464 0.00 0.00 -0.276 OA BRANCH 5 8 ATOM 8 C LIG 1 3.509 1.805 -0.318 0.00 0.00 +0.087 C ATOM 9 C LIG 1 4.413 0.619 -0.734 0.00 0.00 +0.106 C ATOM 10 N LIG 1 5.522 0.974 -1.638 0.00 0.00 -0.299 NA ATOM 11 C LIG 1 5.263 2.208 -2.373 0.00 0.00 +0.084 C ATOM 12 C LIG 1 5.152 3.386 -1.394 0.00 0.00 +0.017 C ATOM 13 C LIG 1 4.360 3.059 -0.121 0.00 0.00 +0.025 C BRANCH 10 14 ATOM 14 C LIG 1 5.916 -0.146 -2.508 0.00 0.00 +0.104 C BRANCH 14 15 ATOM 15 C LIG 1 6.573 -1.348 -1.748 0.00 0.00 +0.085 C ATOM 16 N LIG 1 7.701 -0.996 -0.832 0.00 0.00 -0.287 NA ATOM 17 C LIG 1 8.247 -2.240 -0.246 0.00 0.00 +0.103 C ATOM 18 C LIG 1 8.644 -3.319 -1.287 0.00 0.00 +0.065 C ATOM 19 C LIG 1 9.137 -4.582 -0.578 0.00 0.00 +0.025 C ATOM 20 N LIG 1 7.520 -3.674 -2.175 0.00 0.00 -0.311 NA ATOM 21 H LIG 1 6.794 -4.117 -1.607 0.00 0.00 +0.122 HD ATOM 22 C LIG 1 6.946 -2.458 -2.780 0.00 0.00 +0.101 C BRANCH 16 23 ATOM 23 C LIG 1 8.741 -0.173 -1.499 0.00 0.00 +0.181 C BRANCH 23 24 ATOM 24 C LIG 1 9.884 0.273 -0.557 0.00 0.00 +0.234 C ATOM 25 N LIG 1 11.084 0.596 -1.196 0.00 0.00 -0.268 N ATOM 26 C LIG 1 12.261 0.973 -0.589 0.00 0.00 +0.057 A ATOM 27 C LIG 1 13.216 1.246 -1.485 0.00 0.00 +0.048 A ATOM 28 N LIG 1 14.473 1.624 -1.105 0.00 0.00 -0.324 N ATOM 29 H LIG 1 15.189 1.830 -1.790 0.00 0.00 +0.169 HD ATOM 30 C LIG 1 14.849 1.735 0.218 0.00 0.00 +0.253 A ATOM 31 C LIG 1 13.785 1.431 1.236 0.00 0.00 +0.023 A ATOM 32 O LIG 1 15.983 2.078 0.531 0.00 0.00 -0.268 OA ATOM 33 C LIG 1 12.750 1.097 -2.901 0.00 0.00 +0.023 C ATOM 34 C LIG 1 12.749 2.441 -3.639 0.00 0.00 +0.019 C ATOM 35 C LIG 1 13.570 0.061 -3.678 0.00 0.00 +0.019 C ATOM 36 C LIG 1 12.551 1.083 0.813 0.00 0.00 +0.034 A ATOM 37 C LIG 1 11.300 0.589 -2.662 0.00 0.00 +0.126 C ATOM 38 O LIG 1 9.722 0.363 0.662 0.00 0.00 -0.274 OA BRANCH 31 39 ATOM 39 C LIG 1 14.153 1.571 2.685 0.00 0.00 +0.075 C BRANCH 39 40 ATOM 40 C LIG 1 14.643 0.276 3.296 0.00 0.00 -0.043 A ATOM 41 C LIG 1 16.006 -0.055 3.258 0.00 0.00 +0.007 A ATOM 42 C LIG 1 16.452 -1.260 3.804 0.00 0.00 +0.038 A ATOM 43 C LIG 1 15.538 -2.132 4.381 0.00 0.00 +0.123 A ATOM 44 F LIG 1 15.967 -3.290 4.902 0.00 0.00 -0.205 F ATOM 45 C LIG 1 14.184 -1.825 4.421 0.00 0.00 +0.038 A ATOM 46 C LIG 1 13.734 -0.624 3.876 0.00 0.00 +0.007 A ENDBRANCH 39 40 ENDBRANCH 31 39 ENDBRANCH 23 24 ENDBRANCH 16 23 ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 5 8 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 47 ATOM 47 C LIG 1 -2.091 0.900 1.445 0.00 0.00 +0.000 C BRANCH 47 48 ATOM 48 C LIG 1 -1.371 0.143 0.324 0.00 0.00 +0.007 C BRANCH 48 49 ATOM 49 C LIG 1 -1.326 0.850 -1.027 0.00 0.00 +0.074 C BRANCH 49 50 ATOM 50 C LIG 1 -2.698 1.106 -1.622 0.00 0.00 +0.134 C ATOM 51 O LIG 1 -3.192 2.235 -1.604 0.00 0.00 -0.297 OA BRANCH 50 52 ATOM 52 C LIG 1 -3.402 -0.082 -2.260 0.00 0.00 +0.079 C BRANCH 52 55 ATOM 53 N LIG 1 -6.079 -0.790 -0.889 0.00 0.00 -0.301 NA ATOM 54 C LIG 1 -5.813 0.464 -1.623 0.00 0.00 +0.088 C ATOM 55 C LIG 1 -4.814 0.257 -2.776 0.00 0.00 +0.010 C ATOM 56 C LIG 1 -5.343 -0.836 -3.718 0.00 0.00 +0.006 C ATOM 57 C LIG 1 -5.716 -2.102 -2.956 0.00 0.00 +0.016 C ATOM 58 C LIG 1 -6.653 -1.802 -1.784 0.00 0.00 +0.084 C BRANCH 53 59 ATOM 59 C LIG 1 -6.944 -0.499 0.278 0.00 0.00 +0.104 C BRANCH 59 65 ATOM 60 C LIG 1 -6.312 -2.162 4.896 0.00 0.00 +0.025 C ATOM 61 C LIG 1 -6.128 -0.983 3.933 0.00 0.00 +0.065 C ATOM 62 N LIG 1 -5.185 -1.314 2.846 0.00 0.00 -0.311 NA ATOM 63 H LIG 1 -4.367 -1.781 3.233 0.00 0.00 +0.122 HD ATOM 64 C LIG 1 -5.815 -2.199 1.852 0.00 0.00 +0.101 C ATOM 65 C LIG 1 -7.168 -1.675 1.290 0.00 0.00 +0.085 C ATOM 66 N LIG 1 -8.113 -1.378 2.411 0.00 0.00 -0.287 NA ATOM 67 C LIG 1 -7.489 -0.467 3.393 0.00 0.00 +0.103 C BRANCH 66 68 ATOM 68 C LIG 1 -9.410 -0.855 1.930 0.00 0.00 +0.181 C BRANCH 68 69 ATOM 69 C LIG 1 -10.541 -0.917 2.963 0.00 0.00 +0.234 C ATOM 70 N LIG 1 -11.746 -0.289 2.651 0.00 0.00 -0.268 N ATOM 71 C LIG 1 -12.222 0.360 1.532 0.00 0.00 +0.057 A ATOM 72 C LIG 1 -13.447 0.858 1.754 0.00 0.00 +0.048 A ATOM 73 N LIG 1 -14.123 1.576 0.808 0.00 0.00 -0.324 N ATOM 74 H LIG 1 -15.036 1.966 1.003 0.00 0.00 +0.169 HD ATOM 75 C LIG 1 -13.606 1.848 -0.438 0.00 0.00 +0.253 A ATOM 76 C LIG 1 -12.259 1.251 -0.729 0.00 0.00 +0.023 A ATOM 77 O LIG 1 -14.211 2.537 -1.251 0.00 0.00 -0.268 OA ATOM 78 C LIG 1 -13.970 0.568 3.130 0.00 0.00 +0.023 C ATOM 79 C LIG 1 -14.188 1.853 3.935 0.00 0.00 +0.019 C ATOM 80 C LIG 1 -15.255 -0.263 3.091 0.00 0.00 +0.019 C ATOM 81 C LIG 1 -11.623 0.553 0.237 0.00 0.00 +0.034 A ATOM 82 C LIG 1 -12.791 -0.257 3.698 0.00 0.00 +0.126 C ATOM 83 O LIG 1 -10.405 -1.485 4.052 0.00 0.00 -0.274 OA BRANCH 76 84 ATOM 84 C LIG 1 -11.676 1.498 -2.093 0.00 0.00 +0.075 C BRANCH 84 85 ATOM 85 C LIG 1 -12.070 0.446 -3.107 0.00 0.00 -0.043 A ATOM 86 C LIG 1 -11.242 -0.662 -3.348 0.00 0.00 +0.007 A ATOM 87 C LIG 1 -11.620 -1.634 -4.276 0.00 0.00 +0.038 A ATOM 88 C LIG 1 -12.825 -1.503 -4.957 0.00 0.00 +0.123 A ATOM 89 F LIG 1 -13.184 -2.442 -5.846 0.00 0.00 -0.205 F ATOM 90 C LIG 1 -13.658 -0.416 -4.733 0.00 0.00 +0.038 A ATOM 91 C LIG 1 -13.283 0.558 -3.807 0.00 0.00 +0.007 A ENDBRANCH 84 85 ENDBRANCH 76 84 ENDBRANCH 68 69 ENDBRANCH 66 68 ENDBRANCH 59 65 ENDBRANCH 53 59 ENDBRANCH 52 55 ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 22