REMARK Name = BDB015317 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.015 0.736 -0.720 0.00 0.00 -0.281 N ATOM 2 H LIG 1 -1.927 -0.062 -1.333 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 -0.889 1.517 -0.533 0.00 0.00 +0.248 C ATOM 4 O LIG 1 -0.850 2.613 0.016 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 12 ATOM 5 C LIG 1 -8.630 -2.079 0.344 0.00 0.00 +0.237 C ATOM 6 N LIG 1 -7.804 -0.969 0.509 0.00 0.00 -0.284 N ATOM 7 C LIG 1 -8.318 0.357 0.903 0.00 0.00 +0.167 C ATOM 8 C LIG 1 -7.241 1.213 1.585 0.00 0.00 +0.067 C ATOM 9 C LIG 1 -5.893 1.132 0.924 0.00 0.00 -0.040 A ATOM 10 C LIG 1 -5.583 0.081 0.056 0.00 0.00 -0.025 A ATOM 11 C LIG 1 -4.290 0.004 -0.495 0.00 0.00 +0.028 A ATOM 12 C LIG 1 -3.299 0.940 -0.169 0.00 0.00 +0.034 A ATOM 13 C LIG 1 -3.621 1.978 0.702 0.00 0.00 +0.023 A ATOM 14 C LIG 1 -4.906 2.073 1.244 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -6.601 -0.966 -0.323 0.00 0.00 +0.144 C ATOM 16 O LIG 1 -8.334 -2.990 -0.439 0.00 0.00 -0.274 OA BRANCH 7 17 ATOM 17 C LIG 1 -8.962 1.125 -0.285 0.00 0.00 +0.234 C ATOM 18 N LIG 1 -9.803 2.150 0.112 0.00 0.00 -0.307 N ATOM 19 H LIG 1 -10.288 1.988 0.988 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -8.722 0.870 -1.462 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 -10.575 2.918 -0.863 0.00 0.00 +0.103 C ATOM 22 C LIG 1 -9.684 3.798 -1.746 0.00 0.00 +0.033 C BRANCH 21 23 ATOM 23 C LIG 1 -11.586 3.787 -0.140 0.00 0.00 +0.008 A ATOM 24 C LIG 1 -12.931 3.775 -0.523 0.00 0.00 +0.128 A ATOM 25 F LIG 1 -13.332 3.010 -1.549 0.00 0.00 -0.205 F ATOM 26 C LIG 1 -13.880 4.555 0.133 0.00 0.00 +0.039 A ATOM 27 C LIG 1 -13.490 5.375 1.190 0.00 0.00 +0.003 A ATOM 28 C LIG 1 -12.152 5.417 1.579 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -11.205 4.633 0.917 0.00 0.00 +0.008 A ENDBRANCH 21 23 ENDBRANCH 18 21 ENDBRANCH 7 17 BRANCH 5 30 ATOM 30 C LIG 1 -9.918 -2.216 1.203 0.00 0.00 +0.164 C BRANCH 30 31 ATOM 31 C LIG 1 -9.730 -3.158 2.433 0.00 0.00 -0.011 C ATOM 32 C LIG 1 -8.653 -2.583 3.376 0.00 0.00 +0.013 C ATOM 33 C LIG 1 -9.319 -4.588 2.040 0.00 0.00 +0.013 C ATOM 34 C LIG 1 -11.056 -3.227 3.220 0.00 0.00 +0.013 C ENDBRANCH 30 31 BRANCH 30 36 ATOM 35 C LIG 1 -11.747 -1.759 -0.372 0.00 0.00 +0.230 C ATOM 36 N LIG 1 -10.941 -2.683 0.270 0.00 0.00 -0.302 N ATOM 37 H LIG 1 -10.684 -3.503 -0.268 0.00 0.00 +0.150 HD ATOM 38 O LIG 1 -11.811 -0.579 -0.022 0.00 0.00 -0.274 OA BRANCH 35 39 ATOM 39 C LIG 1 -12.532 -2.324 -1.576 0.00 0.00 +0.137 C ATOM 40 C LIG 1 -11.902 -1.766 -2.849 0.00 0.00 +0.034 C BRANCH 39 42 ATOM 41 C LIG 1 -14.810 -2.511 -2.442 0.00 0.00 +0.101 C ATOM 42 N LIG 1 -13.953 -1.975 -1.399 0.00 0.00 -0.309 NA ATOM 43 H LIG 1 -14.040 -0.957 -1.358 0.00 0.00 +0.122 HD ENDBRANCH 39 42 ENDBRANCH 35 39 ENDBRANCH 30 36 ENDBRANCH 5 30 ENDBRANCH 1 12 BRANCH 3 44 ATOM 44 C LIG 1 0.384 0.950 -1.073 0.00 0.00 +0.037 A ATOM 45 C LIG 1 0.599 -0.432 -1.185 0.00 0.00 +0.013 A ATOM 46 C LIG 1 1.826 -0.921 -1.651 0.00 0.00 +0.006 A ATOM 47 C LIG 1 2.858 -0.038 -1.992 0.00 0.00 -0.022 A ATOM 48 C LIG 1 2.643 1.341 -1.872 0.00 0.00 +0.006 A ATOM 49 C LIG 1 1.417 1.831 -1.413 0.00 0.00 +0.013 A BRANCH 47 50 ATOM 50 C LIG 1 4.206 -0.559 -2.433 0.00 0.00 +0.195 C BRANCH 50 51 ATOM 51 O LIG 1 5.229 -0.114 -1.543 0.00 0.00 -0.370 OA BRANCH 51 52 ATOM 52 C LIG 1 5.283 -0.847 -0.319 0.00 0.00 +0.138 C ATOM 53 C LIG 1 5.700 0.081 0.827 0.00 0.00 +0.140 C ATOM 54 N LIG 1 7.123 -0.146 1.026 0.00 0.00 -0.286 N ATOM 55 C LIG 1 7.831 0.603 1.937 0.00 0.00 +0.237 C ATOM 56 O LIG 1 7.274 1.483 2.605 0.00 0.00 -0.274 OA ATOM 57 C LIG 1 7.651 -1.060 0.017 0.00 0.00 +0.164 C ATOM 58 C LIG 1 6.418 -1.870 -0.395 0.00 0.00 +0.065 C BRANCH 57 59 ATOM 59 C LIG 1 8.299 -0.303 -1.170 0.00 0.00 +0.234 C ATOM 60 N LIG 1 8.713 -1.127 -2.200 0.00 0.00 -0.307 N ATOM 61 H LIG 1 8.746 -2.124 -2.036 0.00 0.00 +0.149 HD ATOM 62 O LIG 1 8.498 0.909 -1.158 0.00 0.00 -0.274 OA BRANCH 60 63 ATOM 63 C LIG 1 9.587 -0.632 -3.259 0.00 0.00 +0.103 C ATOM 64 C LIG 1 10.976 -1.201 -3.034 0.00 0.00 -0.024 A ATOM 65 C LIG 1 11.477 -2.267 -3.805 0.00 0.00 -0.042 A ATOM 66 C LIG 1 12.754 -2.780 -3.524 0.00 0.00 +0.004 A ATOM 67 C LIG 1 13.517 -2.260 -2.479 0.00 0.00 +0.000 A ATOM 68 C LIG 1 13.020 -1.214 -1.710 0.00 0.00 +0.000 A ATOM 69 C LIG 1 10.706 -2.831 -4.972 0.00 0.00 +0.035 C ATOM 70 C LIG 1 9.221 -2.481 -4.950 0.00 0.00 +0.007 C ATOM 71 C LIG 1 11.759 -0.687 -1.987 0.00 0.00 +0.006 A ATOM 72 C LIG 1 9.016 -1.001 -4.635 0.00 0.00 +0.027 C ENDBRANCH 60 63 ENDBRANCH 57 59 BRANCH 55 73 ATOM 73 C LIG 1 9.339 0.311 2.149 0.00 0.00 +0.164 C BRANCH 73 74 ATOM 74 C LIG 1 9.623 -0.566 3.415 0.00 0.00 -0.011 C ATOM 75 C LIG 1 8.920 -1.933 3.309 0.00 0.00 +0.013 C ATOM 76 C LIG 1 9.158 0.117 4.718 0.00 0.00 +0.013 C ATOM 77 C LIG 1 11.137 -0.840 3.535 0.00 0.00 +0.013 C ENDBRANCH 73 74 BRANCH 73 78 ATOM 78 N LIG 1 9.951 1.639 2.247 0.00 0.00 -0.302 N ATOM 79 H LIG 1 9.343 2.380 2.591 0.00 0.00 +0.150 HD ATOM 80 C LIG 1 11.111 1.975 1.588 0.00 0.00 +0.230 C ATOM 81 O LIG 1 11.820 1.149 1.013 0.00 0.00 -0.274 OA BRANCH 80 82 ATOM 82 C LIG 1 11.442 3.482 1.635 0.00 0.00 +0.137 C ATOM 83 C LIG 1 10.648 4.194 0.543 0.00 0.00 +0.034 C BRANCH 82 84 ATOM 84 N LIG 1 12.886 3.714 1.415 0.00 0.00 -0.309 NA ATOM 85 H LIG 1 13.170 3.107 0.638 0.00 0.00 +0.122 HD ATOM 86 C LIG 1 13.670 3.346 2.589 0.00 0.00 +0.101 C ENDBRANCH 82 84 ENDBRANCH 80 82 ENDBRANCH 73 78 ENDBRANCH 55 73 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 47 50 ENDBRANCH 3 44 TORSDOF 20