REMARK Name = BDB015286 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.024 0.226 -1.462 0.00 0.00 -0.281 N ATOM 2 H LIG 1 -1.962 -0.671 -1.008 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 -0.852 0.941 -1.664 0.00 0.00 +0.248 C ATOM 4 O LIG 1 -0.755 1.999 -2.275 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 12 ATOM 5 C LIG 1 -9.146 -1.153 -0.718 0.00 0.00 +0.237 C ATOM 6 N LIG 1 -8.215 -0.324 -1.376 0.00 0.00 -0.284 N ATOM 7 C LIG 1 -8.345 1.113 -1.081 0.00 0.00 +0.167 C ATOM 8 C LIG 1 -7.450 1.949 -2.018 0.00 0.00 +0.067 C ATOM 9 C LIG 1 -6.022 1.500 -1.940 0.00 0.00 -0.040 A ATOM 10 C LIG 1 -5.738 0.169 -1.623 0.00 0.00 -0.025 A ATOM 11 C LIG 1 -4.393 -0.225 -1.492 0.00 0.00 +0.028 A ATOM 12 C LIG 1 -3.341 0.678 -1.711 0.00 0.00 +0.034 A ATOM 13 C LIG 1 -3.650 1.980 -2.098 0.00 0.00 +0.023 A ATOM 14 C LIG 1 -4.979 2.390 -2.207 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -6.842 -0.844 -1.429 0.00 0.00 +0.144 C ATOM 16 O LIG 1 -9.814 -0.724 0.225 0.00 0.00 -0.274 OA BRANCH 7 17 ATOM 17 C LIG 1 -9.761 1.682 -1.320 0.00 0.00 +0.234 C ATOM 18 N LIG 1 -10.139 2.616 -0.373 0.00 0.00 -0.307 N ATOM 19 H LIG 1 -9.469 2.888 0.334 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -10.442 1.401 -2.307 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 -11.309 3.467 -0.531 0.00 0.00 +0.103 C ATOM 22 C LIG 1 -10.853 4.812 -1.067 0.00 0.00 -0.024 A ATOM 23 C LIG 1 -10.718 5.934 -0.228 0.00 0.00 -0.042 A ATOM 24 C LIG 1 -10.237 7.139 -0.765 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -9.870 7.228 -2.108 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -10.002 6.119 -2.938 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -11.137 5.903 1.222 0.00 0.00 +0.035 C ATOM 28 C LIG 1 -11.321 4.498 1.786 0.00 0.00 +0.007 C ATOM 29 C LIG 1 -10.491 4.921 -2.421 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -12.063 3.599 0.800 0.00 0.00 +0.027 C ENDBRANCH 18 21 ENDBRANCH 7 17 BRANCH 5 31 ATOM 31 C LIG 1 -9.266 -2.630 -1.225 0.00 0.00 +0.164 C BRANCH 31 33 ATOM 32 C LIG 1 -10.933 -3.560 0.448 0.00 0.00 +0.231 C ATOM 33 N LIG 1 -9.664 -3.484 -0.096 0.00 0.00 -0.302 N ATOM 34 H LIG 1 -8.983 -3.556 0.656 0.00 0.00 +0.150 HD ATOM 35 O LIG 1 -11.954 -3.159 -0.093 0.00 0.00 -0.274 OA BRANCH 32 36 ATOM 36 C LIG 1 -10.919 -4.281 1.829 0.00 0.00 +0.140 C BRANCH 36 37 ATOM 37 N LIG 1 -9.691 -3.821 2.543 0.00 0.00 -0.309 NA ATOM 38 H LIG 1 -9.861 -2.872 2.891 0.00 0.00 +0.122 HD ATOM 39 C LIG 1 -9.329 -4.698 3.648 0.00 0.00 +0.101 C ENDBRANCH 36 37 BRANCH 36 41 ATOM 40 C LIG 1 -13.412 -4.771 2.110 0.00 0.00 +0.006 C ATOM 41 C LIG 1 -12.204 -3.993 2.629 0.00 0.00 +0.025 C ENDBRANCH 36 41 ENDBRANCH 32 36 ENDBRANCH 31 33 BRANCH 31 42 ATOM 42 C LIG 1 -9.990 -2.842 -2.606 0.00 0.00 -0.011 C ATOM 43 C LIG 1 -9.064 -2.363 -3.755 0.00 0.00 +0.013 C ATOM 44 C LIG 1 -10.250 -4.343 -2.852 0.00 0.00 +0.013 C ATOM 45 C LIG 1 -11.311 -2.069 -2.764 0.00 0.00 +0.013 C ENDBRANCH 31 42 ENDBRANCH 5 31 ENDBRANCH 1 12 BRANCH 3 46 ATOM 46 C LIG 1 0.385 0.383 -1.030 0.00 0.00 +0.037 A ATOM 47 C LIG 1 0.546 -0.962 -0.677 0.00 0.00 +0.014 A ATOM 48 C LIG 1 1.696 -1.376 0.010 0.00 0.00 +0.014 A ATOM 49 C LIG 1 2.704 -0.458 0.328 0.00 0.00 +0.037 A ATOM 50 C LIG 1 2.564 0.879 -0.058 0.00 0.00 +0.014 A ATOM 51 C LIG 1 1.416 1.291 -0.737 0.00 0.00 +0.014 A BRANCH 49 52 ATOM 52 C LIG 1 3.849 -0.896 1.175 0.00 0.00 +0.244 C ATOM 53 N LIG 1 5.009 -0.154 1.074 0.00 0.00 -0.307 N ATOM 54 H LIG 1 5.196 0.240 0.157 0.00 0.00 +0.149 HD ATOM 55 O LIG 1 3.721 -1.855 1.927 0.00 0.00 -0.270 OA BRANCH 53 56 ATOM 56 C LIG 1 6.159 -0.472 1.908 0.00 0.00 +0.093 C ATOM 57 C LIG 1 7.120 0.724 2.084 0.00 0.00 +0.131 C ATOM 58 N LIG 1 8.424 0.214 1.682 0.00 0.00 -0.287 N ATOM 59 C LIG 1 9.508 0.493 2.493 0.00 0.00 +0.237 C ATOM 60 O LIG 1 9.602 1.641 2.933 0.00 0.00 -0.274 OA ATOM 61 C LIG 1 8.222 -0.847 0.710 0.00 0.00 +0.164 C ATOM 62 C LIG 1 7.033 -1.595 1.311 0.00 0.00 +0.055 C BRANCH 61 63 ATOM 63 C LIG 1 7.873 -0.287 -0.703 0.00 0.00 +0.234 C ATOM 64 N LIG 1 8.749 0.489 -1.397 0.00 0.00 -0.307 N ATOM 65 H LIG 1 8.404 0.756 -2.310 0.00 0.00 +0.149 HD ATOM 66 O LIG 1 6.821 -0.589 -1.277 0.00 0.00 -0.274 OA BRANCH 64 67 ATOM 67 C LIG 1 9.892 1.263 -0.917 0.00 0.00 +0.103 C ATOM 68 C LIG 1 11.003 1.314 -1.959 0.00 0.00 -0.024 A ATOM 69 C LIG 1 11.757 2.488 -2.169 0.00 0.00 -0.042 A ATOM 70 C LIG 1 12.794 2.488 -3.114 0.00 0.00 +0.004 A ATOM 71 C LIG 1 13.113 1.330 -3.821 0.00 0.00 +0.000 A ATOM 72 C LIG 1 12.394 0.160 -3.599 0.00 0.00 +0.000 A ATOM 73 C LIG 1 11.456 3.769 -1.433 0.00 0.00 +0.035 C ATOM 74 C LIG 1 10.594 3.564 -0.194 0.00 0.00 +0.007 C ATOM 75 C LIG 1 11.353 0.152 -2.673 0.00 0.00 +0.006 A ATOM 76 C LIG 1 9.410 2.670 -0.527 0.00 0.00 +0.027 C ENDBRANCH 64 67 ENDBRANCH 61 63 BRANCH 59 77 ATOM 77 C LIG 1 10.354 -0.685 3.115 0.00 0.00 +0.164 C BRANCH 77 78 ATOM 78 C LIG 1 11.526 -0.235 4.081 0.00 0.00 -0.011 C ATOM 79 C LIG 1 12.248 -1.473 4.671 0.00 0.00 +0.013 C ATOM 80 C LIG 1 12.586 0.641 3.390 0.00 0.00 +0.013 C ATOM 81 C LIG 1 10.964 0.548 5.296 0.00 0.00 +0.013 C ENDBRANCH 77 78 BRANCH 77 82 ATOM 82 N LIG 1 10.705 -1.842 2.283 0.00 0.00 -0.302 N ATOM 83 H LIG 1 10.672 -2.735 2.757 0.00 0.00 +0.150 HD ATOM 84 C LIG 1 11.619 -1.765 1.246 0.00 0.00 +0.230 C ATOM 85 O LIG 1 11.940 -0.706 0.722 0.00 0.00 -0.274 OA BRANCH 84 86 ATOM 86 C LIG 1 12.177 -3.140 0.810 0.00 0.00 +0.137 C ATOM 87 C LIG 1 13.321 -2.998 -0.192 0.00 0.00 +0.034 C BRANCH 86 88 ATOM 88 N LIG 1 11.085 -4.035 0.360 0.00 0.00 -0.309 NA ATOM 89 H LIG 1 10.320 -3.999 1.027 0.00 0.00 +0.122 HD ATOM 90 C LIG 1 10.571 -3.734 -0.970 0.00 0.00 +0.101 C ENDBRANCH 86 88 ENDBRANCH 84 86 ENDBRANCH 77 82 ENDBRANCH 59 77 ENDBRANCH 53 56 ENDBRANCH 49 52 ENDBRANCH 3 46 TORSDOF 19