REMARK Name = BDB042262 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.065 -0.975 1.700 0.00 0.00 +0.127 A ATOM 2 C LIG 1 -0.705 -0.836 1.401 0.00 0.00 +0.091 A ATOM 3 C LIG 1 0.147 -1.941 1.481 0.00 0.00 +0.127 A ATOM 4 C LIG 1 -0.366 -3.182 1.863 0.00 0.00 +0.084 A ATOM 5 C LIG 1 -1.707 -3.305 2.191 0.00 0.00 +0.130 A ATOM 6 F LIG 1 -2.191 -4.497 2.568 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -2.558 -2.212 2.119 0.00 0.00 +0.084 A ENDROOT BRANCH 3 8 ATOM 8 O LIG 1 1.479 -1.953 1.180 0.00 0.00 -0.489 OA BRANCH 8 9 ATOM 9 C LIG 1 2.214 -0.727 1.180 0.00 0.00 +0.261 C BRANCH 9 10 ATOM 10 C LIG 1 2.493 -0.171 2.596 0.00 0.00 +0.170 C ATOM 11 O LIG 1 2.467 -1.170 3.622 0.00 0.00 -0.371 OA ATOM 12 C LIG 1 3.618 -2.013 3.668 0.00 0.00 +0.175 C ATOM 13 C LIG 1 4.810 -1.571 2.808 0.00 0.00 +0.112 C ATOM 14 N LIG 1 5.040 -0.126 2.871 0.00 0.00 -0.296 NA ATOM 15 C LIG 1 3.799 0.658 2.677 0.00 0.00 +0.119 C BRANCH 14 16 ATOM 16 C LIG 1 6.143 0.294 1.986 0.00 0.00 +0.104 C BRANCH 16 17 ATOM 17 C LIG 1 6.823 1.637 2.410 0.00 0.00 +0.085 C ATOM 18 N LIG 1 7.790 2.237 1.425 0.00 0.00 -0.287 NA ATOM 19 C LIG 1 8.678 3.170 2.154 0.00 0.00 +0.103 C ATOM 20 C LIG 1 9.558 2.475 3.238 0.00 0.00 +0.065 C ATOM 21 C LIG 1 10.119 3.502 4.222 0.00 0.00 +0.025 C ATOM 22 N LIG 1 8.875 1.370 3.946 0.00 0.00 -0.311 NA ATOM 23 H LIG 1 9.149 1.353 4.929 0.00 0.00 +0.122 HD ATOM 24 C LIG 1 7.408 1.524 3.869 0.00 0.00 +0.101 C BRANCH 18 25 ATOM 25 C LIG 1 8.593 1.238 0.678 0.00 0.00 +0.181 C BRANCH 25 26 ATOM 26 C LIG 1 8.016 0.962 -0.721 0.00 0.00 +0.234 C ATOM 27 N LIG 1 8.848 0.359 -1.658 0.00 0.00 -0.268 N ATOM 28 C LIG 1 10.048 -0.305 -1.564 0.00 0.00 +0.057 A ATOM 29 C LIG 1 10.541 -0.578 -2.779 0.00 0.00 +0.048 A ATOM 30 N LIG 1 11.735 -1.223 -2.947 0.00 0.00 -0.324 N ATOM 31 H LIG 1 12.104 -1.405 -3.873 0.00 0.00 +0.169 HD ATOM 32 C LIG 1 12.509 -1.656 -1.895 0.00 0.00 +0.253 A ATOM 33 C LIG 1 11.938 -1.417 -0.525 0.00 0.00 +0.023 A ATOM 34 O LIG 1 13.584 -2.217 -2.070 0.00 0.00 -0.268 OA ATOM 35 C LIG 1 9.658 -0.094 -3.895 0.00 0.00 +0.023 C ATOM 36 C LIG 1 10.316 1.054 -4.665 0.00 0.00 +0.019 C ATOM 37 C LIG 1 9.262 -1.217 -4.855 0.00 0.00 +0.019 C ATOM 38 C LIG 1 10.754 -0.775 -0.404 0.00 0.00 +0.034 A ATOM 39 C LIG 1 8.440 0.403 -3.078 0.00 0.00 +0.126 C ATOM 40 O LIG 1 6.870 1.296 -1.042 0.00 0.00 -0.274 OA BRANCH 33 41 ATOM 41 C LIG 1 12.683 -1.984 0.649 0.00 0.00 +0.075 C BRANCH 41 42 ATOM 42 C LIG 1 13.479 -0.942 1.401 0.00 0.00 -0.043 A ATOM 43 C LIG 1 14.762 -0.578 0.965 0.00 0.00 +0.007 A ATOM 44 C LIG 1 15.486 0.406 1.643 0.00 0.00 +0.038 A ATOM 45 C LIG 1 14.925 1.032 2.749 0.00 0.00 +0.123 A ATOM 46 F LIG 1 15.610 1.980 3.397 0.00 0.00 -0.205 F ATOM 47 C LIG 1 13.654 0.688 3.196 0.00 0.00 +0.038 A ATOM 48 C LIG 1 12.931 -0.301 2.523 0.00 0.00 +0.007 A ENDBRANCH 41 42 ENDBRANCH 33 41 ENDBRANCH 25 26 ENDBRANCH 18 25 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 1 49 ATOM 49 O LIG 1 -3.016 0.004 1.639 0.00 0.00 -0.489 OA BRANCH 49 50 ATOM 50 C LIG 1 -2.757 1.191 0.886 0.00 0.00 +0.261 C BRANCH 50 53 ATOM 51 N LIG 1 -3.986 -0.110 -2.551 0.00 0.00 -0.296 NA ATOM 52 C LIG 1 -3.923 0.010 -1.076 0.00 0.00 +0.119 C ATOM 53 C LIG 1 -2.831 1.015 -0.642 0.00 0.00 +0.170 C ATOM 54 O LIG 1 -1.535 0.622 -1.143 0.00 0.00 -0.371 OA ATOM 55 C LIG 1 -1.569 0.529 -2.568 0.00 0.00 +0.175 C ATOM 56 C LIG 1 -2.634 -0.474 -3.037 0.00 0.00 +0.112 C BRANCH 51 57 ATOM 57 C LIG 1 -4.959 -1.140 -2.987 0.00 0.00 +0.104 C BRANCH 57 63 ATOM 58 C LIG 1 -8.998 -3.742 -1.796 0.00 0.00 +0.025 C ATOM 59 C LIG 1 -7.493 -3.576 -2.034 0.00 0.00 +0.065 C ATOM 60 N LIG 1 -7.236 -3.186 -3.431 0.00 0.00 -0.311 NA ATOM 61 H LIG 1 -7.866 -3.676 -4.065 0.00 0.00 +0.122 HD ATOM 62 C LIG 1 -7.346 -1.735 -3.632 0.00 0.00 +0.101 C ATOM 63 C LIG 1 -6.477 -0.895 -2.643 0.00 0.00 +0.085 C ATOM 64 N LIG 1 -6.835 -1.199 -1.223 0.00 0.00 -0.287 NA ATOM 65 C LIG 1 -6.807 -2.657 -0.980 0.00 0.00 +0.103 C BRANCH 64 66 ATOM 66 C LIG 1 -8.119 -0.591 -0.802 0.00 0.00 +0.181 C BRANCH 66 67 ATOM 67 C LIG 1 -8.053 0.940 -0.665 0.00 0.00 +0.234 C ATOM 68 N LIG 1 -9.230 1.659 -0.835 0.00 0.00 -0.268 N ATOM 69 C LIG 1 -10.559 1.309 -0.859 0.00 0.00 +0.057 A ATOM 70 C LIG 1 -11.319 2.361 -1.194 0.00 0.00 +0.048 A ATOM 71 N LIG 1 -12.674 2.262 -1.322 0.00 0.00 -0.324 N ATOM 72 H LIG 1 -13.232 3.052 -1.619 0.00 0.00 +0.169 HD ATOM 73 C LIG 1 -13.361 1.089 -1.109 0.00 0.00 +0.253 A ATOM 74 C LIG 1 -12.540 -0.071 -0.614 0.00 0.00 +0.023 A ATOM 75 O LIG 1 -14.568 1.004 -1.303 0.00 0.00 -0.268 OA ATOM 76 C LIG 1 -10.529 3.614 -1.436 0.00 0.00 +0.023 C ATOM 77 C LIG 1 -10.531 3.989 -2.923 0.00 0.00 +0.019 C ATOM 78 C LIG 1 -11.007 4.789 -0.579 0.00 0.00 +0.019 C ATOM 79 C LIG 1 -11.198 0.064 -0.520 0.00 0.00 +0.034 A ATOM 80 C LIG 1 -9.129 3.126 -0.994 0.00 0.00 +0.126 C ATOM 81 O LIG 1 -6.996 1.537 -0.440 0.00 0.00 -0.274 OA BRANCH 74 82 ATOM 82 C LIG 1 -13.280 -1.327 -0.242 0.00 0.00 +0.075 C BRANCH 82 83 ATOM 83 C LIG 1 -13.854 -1.283 1.159 0.00 0.00 -0.043 A ATOM 84 C LIG 1 -15.163 -0.824 1.380 0.00 0.00 +0.007 A ATOM 85 C LIG 1 -15.682 -0.758 2.674 0.00 0.00 +0.038 A ATOM 86 C LIG 1 -14.892 -1.145 3.747 0.00 0.00 +0.123 A ATOM 87 F LIG 1 -15.394 -1.090 4.987 0.00 0.00 -0.205 F ATOM 88 C LIG 1 -13.592 -1.601 3.554 0.00 0.00 +0.038 A ATOM 89 C LIG 1 -13.073 -1.672 2.260 0.00 0.00 +0.007 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