REMARK Name = BDB042232 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.372 0.199 0.827 0.00 0.00 +0.010 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.378 1.532 0.749 0.00 0.00 +0.010 C BRANCH 2 3 ATOM 3 C LIG 1 -1.770 1.458 1.374 0.00 0.00 +0.096 C BRANCH 3 4 ATOM 4 C LIG 1 -2.660 0.435 0.698 0.00 0.00 +0.213 C ATOM 5 N LIG 1 -3.059 0.789 -0.570 0.00 0.00 -0.311 N ATOM 6 H LIG 1 -2.979 1.760 -0.840 0.00 0.00 +0.149 HD ATOM 7 O LIG 1 -2.969 -0.621 1.239 0.00 0.00 -0.276 OA BRANCH 5 8 ATOM 8 C LIG 1 -3.909 -0.093 -1.370 0.00 0.00 +0.087 C ATOM 9 C LIG 1 -5.380 -0.151 -0.860 0.00 0.00 +0.106 C ATOM 10 N LIG 1 -6.353 0.711 -1.557 0.00 0.00 -0.299 NA ATOM 11 C LIG 1 -5.707 1.915 -2.079 0.00 0.00 +0.084 C ATOM 12 C LIG 1 -4.605 1.629 -3.106 0.00 0.00 +0.017 C ATOM 13 C LIG 1 -3.846 0.323 -2.840 0.00 0.00 +0.025 C BRANCH 10 14 ATOM 14 C LIG 1 -7.171 0.027 -2.582 0.00 0.00 +0.104 C BRANCH 14 15 ATOM 15 C LIG 1 -8.114 -1.159 -2.162 0.00 0.00 +0.085 C ATOM 16 N LIG 1 -8.489 -1.149 -0.725 0.00 0.00 -0.290 NA ATOM 17 C LIG 1 -8.759 -2.502 -0.207 0.00 0.00 +0.103 C ATOM 18 C LIG 1 -9.240 -3.574 -1.227 0.00 0.00 +0.065 C ATOM 19 C LIG 1 -10.719 -3.408 -1.583 0.00 0.00 +0.025 C ATOM 20 N LIG 1 -8.473 -3.630 -2.486 0.00 0.00 -0.311 NA ATOM 21 H LIG 1 -7.972 -4.516 -2.544 0.00 0.00 +0.122 HD ATOM 22 C LIG 1 -7.511 -2.525 -2.602 0.00 0.00 +0.101 C BRANCH 16 23 ATOM 23 C LIG 1 -9.579 -0.195 -0.462 0.00 0.00 +0.135 C BRANCH 23 24 ATOM 24 C LIG 1 -9.769 0.132 1.026 0.00 0.00 +0.018 C ATOM 25 C LIG 1 -8.723 0.643 1.704 0.00 0.00 +0.030 C BRANCH 24 26 ATOM 26 N LIG 1 -10.980 -0.192 1.646 0.00 0.00 -0.301 N ATOM 27 C LIG 1 -12.267 -0.147 1.132 0.00 0.00 +0.054 A ATOM 28 C LIG 1 -13.137 -0.810 1.902 0.00 0.00 +0.048 A ATOM 29 N LIG 1 -14.462 -0.903 1.586 0.00 0.00 -0.324 N ATOM 30 H LIG 1 -15.100 -1.441 2.158 0.00 0.00 +0.169 HD ATOM 31 C LIG 1 -14.999 -0.312 0.464 0.00 0.00 +0.253 A ATOM 32 C LIG 1 -14.056 0.520 -0.363 0.00 0.00 +0.023 A ATOM 33 O LIG 1 -16.180 -0.457 0.164 0.00 0.00 -0.268 OA ATOM 34 C LIG 1 -12.474 -1.425 3.104 0.00 0.00 +0.023 C ATOM 35 C LIG 1 -12.451 -2.954 2.996 0.00 0.00 +0.019 C ATOM 36 C LIG 1 -13.126 -0.988 4.418 0.00 0.00 +0.019 C ATOM 37 C LIG 1 -12.751 0.563 -0.023 0.00 0.00 +0.034 A ATOM 38 C LIG 1 -11.025 -0.837 2.985 0.00 0.00 +0.123 C BRANCH 32 39 ATOM 39 C LIG 1 -14.631 1.253 -1.539 0.00 0.00 +0.075 C BRANCH 39 40 ATOM 40 C LIG 1 -15.235 2.589 -1.160 0.00 0.00 -0.043 A ATOM 41 C LIG 1 -16.604 2.692 -0.865 0.00 0.00 +0.007 A ATOM 42 C LIG 1 -17.154 3.916 -0.483 0.00 0.00 +0.038 A ATOM 43 C LIG 1 -16.338 5.035 -0.390 0.00 0.00 +0.123 A ATOM 44 F LIG 1 -16.866 6.209 -0.018 0.00 0.00 -0.205 F ATOM 45 C LIG 1 -14.979 4.956 -0.674 0.00 0.00 +0.038 A ATOM 46 C LIG 1 -14.425 3.733 -1.056 0.00 0.00 +0.007 A ENDBRANCH 39 40 ENDBRANCH 32 39 ENDBRANCH 24 26 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 1.824 0.341 0.380 0.00 0.00 +0.096 C BRANCH 47 50 ATOM 48 N LIG 1 3.921 -0.857 0.302 0.00 0.00 -0.311 N ATOM 49 H LIG 1 4.314 0.067 0.199 0.00 0.00 +0.149 HD ATOM 50 C LIG 1 2.552 -0.991 0.382 0.00 0.00 +0.213 C ATOM 51 O LIG 1 1.984 -2.076 0.434 0.00 0.00 -0.276 OA BRANCH 48 54 ATOM 52 N LIG 1 7.134 -1.003 0.871 0.00 0.00 -0.299 NA ATOM 53 C LIG 1 6.260 -1.656 -0.121 0.00 0.00 +0.106 C ATOM 54 C LIG 1 4.817 -2.011 0.329 0.00 0.00 +0.087 C ATOM 55 C LIG 1 4.837 -2.682 1.711 0.00 0.00 +0.025 C ATOM 56 C LIG 1 5.667 -1.878 2.705 0.00 0.00 +0.017 C ATOM 57 C LIG 1 7.082 -1.674 2.175 0.00 0.00 +0.084 C BRANCH 52 58 ATOM 58 C LIG 1 7.004 0.459 0.979 0.00 0.00 +0.104 C BRANCH 58 60 ATOM 59 N LIG 1 9.084 1.354 -0.145 0.00 0.00 -0.290 NA ATOM 60 C LIG 1 7.593 1.281 -0.224 0.00 0.00 +0.085 C ATOM 61 C LIG 1 6.932 2.692 -0.251 0.00 0.00 +0.101 C ATOM 62 N LIG 1 7.251 3.570 0.881 0.00 0.00 -0.311 NA ATOM 63 H LIG 1 6.629 3.378 1.666 0.00 0.00 +0.122 HD ATOM 64 C LIG 1 8.643 3.378 1.340 0.00 0.00 +0.065 C ATOM 65 C LIG 1 9.205 4.746 1.725 0.00 0.00 +0.025 C ATOM 66 C LIG 1 9.553 2.693 0.289 0.00 0.00 +0.103 C BRANCH 59 67 ATOM 67 C LIG 1 9.737 1.034 -1.433 0.00 0.00 +0.135 C BRANCH 67 69 ATOM 68 C LIG 1 9.010 -0.903 -2.830 0.00 0.00 +0.030 C ATOM 69 C LIG 1 9.753 -0.445 -1.807 0.00 0.00 +0.018 C BRANCH 69 70 ATOM 70 N LIG 1 10.602 -1.299 -1.107 0.00 0.00 -0.301 N ATOM 71 C LIG 1 11.985 -1.340 -1.155 0.00 0.00 +0.054 A ATOM 72 C LIG 1 12.493 -2.128 -0.200 0.00 0.00 +0.048 A ATOM 73 N LIG 1 13.834 -2.349 -0.082 0.00 0.00 -0.324 N ATOM 74 H LIG 1 14.202 -2.971 0.626 0.00 0.00 +0.169 HD ATOM 75 C LIG 1 14.755 -1.778 -0.932 0.00 0.00 +0.253 A ATOM 76 C LIG 1 14.204 -0.851 -1.988 0.00 0.00 +0.023 A ATOM 77 O LIG 1 15.952 -2.029 -0.839 0.00 0.00 -0.268 OA ATOM 78 C LIG 1 11.417 -2.730 0.663 0.00 0.00 +0.023 C ATOM 79 C LIG 1 11.632 -2.445 2.153 0.00 0.00 +0.019 C ATOM 80 C LIG 1 11.293 -4.238 0.418 0.00 0.00 +0.019 C ATOM 81 C LIG 1 12.867 -0.690 -2.085 0.00 0.00 +0.034 A ATOM 82 C LIG 1 10.151 -1.976 0.132 0.00 0.00 +0.123 C BRANCH 76 83 ATOM 83 C LIG 1 15.193 -0.199 -2.909 0.00 0.00 +0.075 C BRANCH 83 84 ATOM 84 C LIG 1 15.844 1.030 -2.309 0.00 0.00 -0.043 A ATOM 85 C LIG 1 17.076 0.928 -1.643 0.00 0.00 +0.007 A ATOM 86 C LIG 1 17.665 2.055 -1.068 0.00 0.00 +0.038 A ATOM 87 C LIG 1 17.023 3.284 -1.156 0.00 0.00 +0.123 A ATOM 88 F LIG 1 17.588 4.366 -0.603 0.00 0.00 -0.205 F ATOM 89 C LIG 1 15.802 3.406 -1.806 0.00 0.00 +0.038 A ATOM 90 C LIG 1 15.208 2.280 -2.380 0.00 0.00 +0.007 A ENDBRANCH 83 84 ENDBRANCH 76 83 ENDBRANCH 69 70 ENDBRANCH 67 69 ENDBRANCH 59 67 ENDBRANCH 58 60 ENDBRANCH 52 58 ENDBRANCH 48 54 ENDBRANCH 47 50 ENDBRANCH 1 47 TORSDOF 21