REMARK Name = BDB042379 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.337 -2.393 3.643 0.00 0.00 +0.124 A ATOM 2 C LIG 1 0.923 -2.711 2.349 0.00 0.00 +0.091 A ATOM 3 C LIG 1 -0.082 -3.665 2.152 0.00 0.00 +0.124 A ATOM 4 C LIG 1 -0.620 -4.348 3.245 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -0.185 -4.061 4.535 0.00 0.00 +0.007 A ATOM 6 C LIG 1 0.783 -3.079 4.729 0.00 0.00 +0.046 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 -0.613 -4.037 0.949 0.00 0.00 -0.489 OA BRANCH 7 8 ATOM 8 C LIG 1 -0.475 -3.160 -0.174 0.00 0.00 +0.261 C BRANCH 8 9 ATOM 9 C LIG 1 -1.302 -1.867 -0.066 0.00 0.00 +0.170 C ATOM 10 O LIG 1 -1.208 -1.172 -1.330 0.00 0.00 -0.371 OA ATOM 11 C LIG 1 -1.948 0.059 -1.285 0.00 0.00 +0.175 C ATOM 12 C LIG 1 -3.428 -0.188 -0.947 0.00 0.00 +0.112 C ATOM 13 N LIG 1 -3.548 -0.902 0.332 0.00 0.00 -0.296 NA ATOM 14 C LIG 1 -2.781 -2.156 0.288 0.00 0.00 +0.119 C BRANCH 13 15 ATOM 15 C LIG 1 -4.924 -1.021 0.839 0.00 0.00 +0.104 C BRANCH 15 16 ATOM 16 C LIG 1 -5.991 -1.851 0.035 0.00 0.00 +0.085 C ATOM 17 N LIG 1 -7.399 -1.397 0.195 0.00 0.00 -0.287 NA ATOM 18 C LIG 1 -7.864 -1.530 1.592 0.00 0.00 +0.103 C ATOM 19 C LIG 1 -7.323 -2.797 2.316 0.00 0.00 +0.065 C ATOM 20 C LIG 1 -8.348 -3.333 3.312 0.00 0.00 +0.025 C ATOM 21 N LIG 1 -6.938 -3.860 1.373 0.00 0.00 -0.311 NA ATOM 22 H LIG 1 -7.774 -4.131 0.848 0.00 0.00 +0.122 HD ATOM 23 C LIG 1 -5.926 -3.369 0.412 0.00 0.00 +0.101 C BRANCH 17 24 ATOM 24 C LIG 1 -7.647 -0.057 -0.372 0.00 0.00 +0.181 C BRANCH 24 25 ATOM 25 C LIG 1 -9.116 0.373 -0.238 0.00 0.00 +0.234 C ATOM 26 N LIG 1 -10.057 -0.306 -1.000 0.00 0.00 -0.268 N ATOM 27 C LIG 1 -11.422 -0.150 -0.940 0.00 0.00 +0.057 A ATOM 28 C LIG 1 -12.051 -0.921 -1.832 0.00 0.00 +0.048 A ATOM 29 N LIG 1 -13.412 -0.929 -1.940 0.00 0.00 -0.324 N ATOM 30 H LIG 1 -13.886 -1.508 -2.623 0.00 0.00 +0.169 HD ATOM 31 C LIG 1 -14.228 -0.162 -1.133 0.00 0.00 +0.253 A ATOM 32 C LIG 1 -13.535 0.702 -0.111 0.00 0.00 +0.023 A ATOM 33 O LIG 1 -15.449 -0.198 -1.240 0.00 0.00 -0.268 OA ATOM 34 C LIG 1 -11.106 -1.740 -2.660 0.00 0.00 +0.023 C ATOM 35 C LIG 1 -11.379 -3.242 -2.532 0.00 0.00 +0.019 C ATOM 36 C LIG 1 -11.126 -1.295 -4.126 0.00 0.00 +0.019 C ATOM 37 C LIG 1 -12.186 0.678 -0.046 0.00 0.00 +0.034 A ATOM 38 C LIG 1 -9.754 -1.370 -1.985 0.00 0.00 +0.126 C ATOM 39 O LIG 1 -9.389 1.302 0.530 0.00 0.00 -0.274 OA BRANCH 32 40 ATOM 40 C LIG 1 -14.400 1.480 0.848 0.00 0.00 +0.078 C BRANCH 40 41 ATOM 41 C LIG 1 -14.975 2.757 0.275 0.00 0.00 -0.008 A ATOM 42 C LIG 1 -16.359 2.968 0.266 0.00 0.00 +0.130 A ATOM 43 F LIG 1 -17.185 2.032 0.755 0.00 0.00 -0.205 F ATOM 44 C LIG 1 -16.915 4.149 -0.220 0.00 0.00 +0.077 A ATOM 45 C LIG 1 -16.073 5.142 -0.699 0.00 0.00 +0.126 A ATOM 46 F LIG 1 -16.594 6.291 -1.156 0.00 0.00 -0.205 F ATOM 47 C LIG 1 -14.693 4.967 -0.698 0.00 0.00 +0.039 A ATOM 48 C LIG 1 -14.140 3.780 -0.207 0.00 0.00 +0.009 A ENDBRANCH 40 41 ENDBRANCH 32 40 ENDBRANCH 24 25 ENDBRANCH 17 24 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 3 7 BRANCH 1 49 ATOM 49 O LIG 1 2.265 -1.459 3.998 0.00 0.00 -0.489 OA BRANCH 49 50 ATOM 50 C LIG 1 2.777 -0.534 3.032 0.00 0.00 +0.261 C BRANCH 50 53 ATOM 51 N LIG 1 6.422 0.103 1.977 0.00 0.00 -0.296 NA ATOM 52 C LIG 1 4.961 0.334 2.067 0.00 0.00 +0.119 C ATOM 53 C LIG 1 4.244 -0.862 2.730 0.00 0.00 +0.170 C ATOM 54 O LIG 1 4.305 -2.021 1.873 0.00 0.00 -0.371 OA ATOM 55 C LIG 1 5.551 -2.132 1.170 0.00 0.00 +0.175 C ATOM 56 C LIG 1 6.707 -1.340 1.808 0.00 0.00 +0.112 C BRANCH 51 57 ATOM 57 C LIG 1 7.068 0.917 0.930 0.00 0.00 +0.104 C BRANCH 57 63 ATOM 58 C LIG 1 5.413 5.345 1.688 0.00 0.00 +0.025 C ATOM 59 C LIG 1 6.918 5.223 1.436 0.00 0.00 +0.065 C ATOM 60 N LIG 1 7.581 4.460 2.508 0.00 0.00 -0.311 NA ATOM 61 H LIG 1 8.592 4.554 2.328 0.00 0.00 +0.122 HD ATOM 62 C LIG 1 7.310 3.011 2.413 0.00 0.00 +0.101 C ATOM 63 C LIG 1 6.881 2.466 1.019 0.00 0.00 +0.085 C ATOM 64 N LIG 1 7.425 3.224 -0.131 0.00 0.00 -0.287 NA ATOM 65 C LIG 1 7.271 4.685 0.018 0.00 0.00 +0.103 C BRANCH 64 66 ATOM 66 C LIG 1 8.736 2.818 -0.676 0.00 0.00 +0.181 C BRANCH 66 67 ATOM 67 C LIG 1 9.960 3.053 0.231 0.00 0.00 +0.234 C ATOM 68 N LIG 1 11.145 2.376 -0.044 0.00 0.00 -0.268 N ATOM 69 C LIG 1 11.464 1.242 -0.752 0.00 0.00 +0.057 A ATOM 70 C LIG 1 12.793 1.139 -0.915 0.00 0.00 +0.048 A ATOM 71 N LIG 1 13.361 0.115 -1.618 0.00 0.00 -0.324 N ATOM 72 H LIG 1 14.362 0.067 -1.765 0.00 0.00 +0.169 HD ATOM 73 C LIG 1 12.616 -0.884 -2.213 0.00 0.00 +0.253 A ATOM 74 C LIG 1 11.132 -0.843 -1.952 0.00 0.00 +0.023 A ATOM 75 O LIG 1 13.145 -1.769 -2.872 0.00 0.00 -0.268 OA ATOM 76 C LIG 1 13.561 2.256 -0.274 0.00 0.00 +0.023 C ATOM 77 C LIG 1 14.197 3.173 -1.325 0.00 0.00 +0.019 C ATOM 78 C LIG 1 14.612 1.748 0.720 0.00 0.00 +0.019 C ATOM 79 C LIG 1 10.623 0.174 -1.222 0.00 0.00 +0.034 A ATOM 80 C LIG 1 12.402 2.973 0.465 0.00 0.00 +0.126 C ATOM 81 O LIG 1 9.959 3.937 1.099 0.00 0.00 -0.274 OA BRANCH 74 82 ATOM 82 C LIG 1 10.316 -2.020 -2.414 0.00 0.00 +0.078 C BRANCH 82 83 ATOM 83 C LIG 1 9.680 -1.805 -3.768 0.00 0.00 -0.008 A ATOM 84 C LIG 1 10.235 -2.373 -4.922 0.00 0.00 +0.130 A ATOM 85 F LIG 1 11.328 -3.143 -4.834 0.00 0.00 -0.205 F ATOM 86 C LIG 1 9.679 -2.145 -6.180 0.00 0.00 +0.077 A ATOM 87 C LIG 1 8.537 -1.369 -6.285 0.00 0.00 +0.126 A ATOM 88 F LIG 1 7.988 -1.165 -7.489 0.00 0.00 -0.205 F ATOM 89 C LIG 1 7.952 -0.808 -5.157 0.00 0.00 +0.039 A ATOM 90 C LIG 1 8.523 -1.016 -3.900 0.00 0.00 +0.009 A ENDBRANCH 82 83 ENDBRANCH 74 82 ENDBRANCH 66 67 ENDBRANCH 64 66 ENDBRANCH 57 63 ENDBRANCH 51 57 ENDBRANCH 50 53 ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 18