REMARK Name = BDB042377 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.377 0.209 -2.395 0.00 0.00 +0.124 A ATOM 2 C LIG 1 1.093 -0.628 -1.534 0.00 0.00 +0.091 A ATOM 3 C LIG 1 2.393 -1.026 -1.867 0.00 0.00 +0.124 A ATOM 4 C LIG 1 2.969 -0.575 -3.059 0.00 0.00 +0.046 A ATOM 5 C LIG 1 2.262 0.266 -3.916 0.00 0.00 +0.007 A ATOM 6 C LIG 1 0.971 0.658 -3.578 0.00 0.00 +0.046 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 3.205 -1.847 -1.136 0.00 0.00 -0.489 OA BRANCH 7 8 ATOM 8 C LIG 1 2.787 -2.258 0.165 0.00 0.00 +0.261 C BRANCH 8 9 ATOM 9 C LIG 1 3.083 -1.201 1.236 0.00 0.00 +0.170 C ATOM 10 O LIG 1 2.584 -1.696 2.496 0.00 0.00 -0.371 OA ATOM 11 C LIG 1 3.366 -1.267 3.619 0.00 0.00 +0.175 C ATOM 12 C LIG 1 3.968 0.131 3.415 0.00 0.00 +0.112 C ATOM 13 N LIG 1 4.934 0.154 2.299 0.00 0.00 -0.296 NA ATOM 14 C LIG 1 4.590 -0.852 1.274 0.00 0.00 +0.119 C BRANCH 13 15 ATOM 15 C LIG 1 5.111 1.524 1.781 0.00 0.00 +0.104 C BRANCH 15 16 ATOM 16 C LIG 1 6.241 1.740 0.713 0.00 0.00 +0.085 C ATOM 17 N LIG 1 7.522 1.089 1.092 0.00 0.00 -0.287 NA ATOM 18 C LIG 1 8.241 1.891 2.101 0.00 0.00 +0.103 C ATOM 19 C LIG 1 8.338 3.428 1.868 0.00 0.00 +0.065 C ATOM 20 C LIG 1 9.456 3.836 0.905 0.00 0.00 +0.025 C ATOM 21 N LIG 1 7.063 4.051 1.453 0.00 0.00 -0.311 NA ATOM 22 H LIG 1 6.452 4.064 2.271 0.00 0.00 +0.122 HD ATOM 23 C LIG 1 6.403 3.257 0.403 0.00 0.00 +0.101 C BRANCH 17 24 ATOM 24 C LIG 1 8.328 0.740 -0.093 0.00 0.00 +0.181 C BRANCH 24 25 ATOM 25 C LIG 1 9.575 -0.118 0.232 0.00 0.00 +0.234 C ATOM 26 N LIG 1 10.562 -0.122 -0.756 0.00 0.00 -0.268 N ATOM 27 C LIG 1 11.759 -0.803 -0.718 0.00 0.00 +0.057 A ATOM 28 C LIG 1 12.436 -0.676 -1.864 0.00 0.00 +0.048 A ATOM 29 N LIG 1 13.642 -1.286 -2.059 0.00 0.00 -0.324 N ATOM 30 H LIG 1 14.141 -1.199 -2.935 0.00 0.00 +0.169 HD ATOM 31 C LIG 1 14.238 -2.079 -1.102 0.00 0.00 +0.253 A ATOM 32 C LIG 1 13.505 -2.210 0.205 0.00 0.00 +0.023 A ATOM 33 O LIG 1 15.307 -2.639 -1.316 0.00 0.00 -0.268 OA ATOM 34 C LIG 1 11.722 0.171 -2.876 0.00 0.00 +0.023 C ATOM 35 C LIG 1 11.345 -0.632 -4.126 0.00 0.00 +0.019 C ATOM 36 C LIG 1 12.536 1.411 -3.259 0.00 0.00 +0.019 C ATOM 37 C LIG 1 12.314 -1.589 0.350 0.00 0.00 +0.034 A ATOM 38 C LIG 1 10.458 0.564 -2.066 0.00 0.00 +0.126 C ATOM 39 O LIG 1 9.660 -0.773 1.271 0.00 0.00 -0.274 OA BRANCH 32 40 ATOM 40 C LIG 1 14.132 -3.064 1.273 0.00 0.00 +0.081 C BRANCH 40 41 ATOM 41 C LIG 1 15.422 -2.522 1.834 0.00 0.00 +0.028 A ATOM 42 C LIG 1 16.612 -3.249 1.726 0.00 0.00 +0.132 A ATOM 43 F LIG 1 16.613 -4.450 1.134 0.00 0.00 -0.205 F ATOM 44 C LIG 1 17.813 -2.766 2.236 0.00 0.00 +0.077 A ATOM 45 C LIG 1 17.827 -1.533 2.870 0.00 0.00 +0.129 A ATOM 46 F LIG 1 18.978 -1.057 3.362 0.00 0.00 -0.205 F ATOM 47 C LIG 1 16.665 -0.787 3.006 0.00 0.00 +0.077 A ATOM 48 C LIG 1 15.474 -1.289 2.490 0.00 0.00 +0.132 A ATOM 49 F LIG 1 14.360 -0.557 2.636 0.00 0.00 -0.205 F 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 50 ATOM 50 O LIG 1 -0.900 0.661 -2.204 0.00 0.00 -0.489 OA BRANCH 50 51 ATOM 51 C LIG 1 -1.654 0.112 -1.118 0.00 0.00 +0.261 C BRANCH 51 54 ATOM 52 N LIG 1 -5.262 0.931 -0.012 0.00 0.00 -0.296 NA ATOM 53 C LIG 1 -3.899 0.344 0.050 0.00 0.00 +0.119 C ATOM 54 C LIG 1 -3.107 0.593 -1.251 0.00 0.00 +0.170 C ATOM 55 O LIG 1 -3.709 -0.102 -2.367 0.00 0.00 -0.371 OA ATOM 56 C LIG 1 -5.131 -0.235 -2.252 0.00 0.00 +0.175 C ATOM 57 C LIG 1 -5.776 0.870 -1.401 0.00 0.00 +0.112 C BRANCH 52 58 ATOM 58 C LIG 1 -6.162 0.252 0.955 0.00 0.00 +0.104 C BRANCH 58 64 ATOM 59 C LIG 1 -8.027 5.095 0.215 0.00 0.00 +0.025 C ATOM 60 C LIG 1 -7.571 3.639 0.132 0.00 0.00 +0.065 C ATOM 61 N LIG 1 -6.513 3.420 1.139 0.00 0.00 -0.311 NA ATOM 62 H LIG 1 -5.733 2.974 0.635 0.00 0.00 +0.122 HD ATOM 63 C LIG 1 -6.938 2.407 2.119 0.00 0.00 +0.101 C ATOM 64 C LIG 1 -7.411 1.067 1.470 0.00 0.00 +0.085 C ATOM 65 N LIG 1 -8.439 1.249 0.404 0.00 0.00 -0.287 NA ATOM 66 C LIG 1 -8.790 2.682 0.238 0.00 0.00 +0.103 C BRANCH 65 67 ATOM 67 C LIG 1 -9.700 0.486 0.619 0.00 0.00 +0.181 C BRANCH 67 68 ATOM 68 C LIG 1 -9.566 -1.038 0.748 0.00 0.00 +0.234 C ATOM 69 N LIG 1 -10.603 -1.847 0.300 0.00 0.00 -0.268 N ATOM 70 C LIG 1 -11.882 -1.604 -0.144 0.00 0.00 +0.057 A ATOM 71 C LIG 1 -12.455 -2.729 -0.594 0.00 0.00 +0.048 A ATOM 72 N LIG 1 -13.708 -2.740 -1.136 0.00 0.00 -0.324 N ATOM 73 H LIG 1 -14.111 -3.592 -1.506 0.00 0.00 +0.169 HD ATOM 74 C LIG 1 -14.471 -1.604 -1.275 0.00 0.00 +0.253 A ATOM 75 C LIG 1 -13.884 -0.346 -0.701 0.00 0.00 +0.023 A ATOM 76 O LIG 1 -15.569 -1.630 -1.817 0.00 0.00 -0.268 OA ATOM 77 C LIG 1 -11.573 -3.937 -0.472 0.00 0.00 +0.023 C ATOM 78 C LIG 1 -11.162 -4.476 -1.846 0.00 0.00 +0.019 C ATOM 79 C LIG 1 -12.216 -5.044 0.367 0.00 0.00 +0.019 C ATOM 80 C LIG 1 -12.648 -0.384 -0.157 0.00 0.00 +0.034 A ATOM 81 C LIG 1 -10.368 -3.308 0.268 0.00 0.00 +0.126 C ATOM 82 O LIG 1 -8.571 -1.565 1.258 0.00 0.00 -0.274 OA BRANCH 75 83 ATOM 83 C LIG 1 -14.725 0.901 -0.780 0.00 0.00 +0.081 C BRANCH 83 84 ATOM 84 C LIG 1 -15.925 0.903 0.133 0.00 0.00 +0.028 A ATOM 85 C LIG 1 -15.778 0.885 1.522 0.00 0.00 +0.132 A ATOM 86 F LIG 1 -14.552 0.880 2.064 0.00 0.00 -0.205 F ATOM 87 C LIG 1 -16.880 0.880 2.370 0.00 0.00 +0.077 A ATOM 88 C LIG 1 -18.153 0.895 1.821 0.00 0.00 +0.129 A ATOM 89 F LIG 1 -19.218 0.887 2.630 0.00 0.00 -0.205 F ATOM 90 C LIG 1 -18.338 0.927 0.445 0.00 0.00 +0.077 A ATOM 91 C LIG 1 -17.224 0.936 -0.386 0.00 0.00 +0.132 A ATOM 92 F LIG 1 -17.415 0.993 -1.713 0.00 0.00 -0.205 F ENDBRANCH 83 84 ENDBRANCH 75 83 ENDBRANCH 67 68 ENDBRANCH 65 67 ENDBRANCH 58 64 ENDBRANCH 52 58 ENDBRANCH 51 54 ENDBRANCH 50 51 ENDBRANCH 1 50 TORSDOF 18