REMARK Name = BDB057109 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.467 4.022 -0.230 0.00 0.00 +0.169 C ATOM 2 C LIG 1 -4.786 4.019 0.568 0.00 0.00 +0.235 C ATOM 3 O LIG 1 -5.471 5.037 0.685 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -5.186 2.874 1.195 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -6.083 2.989 1.663 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -4.924 1.514 0.728 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -6.204 0.681 0.866 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -7.143 1.050 1.579 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -6.296 -0.536 0.243 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -7.207 -0.917 0.499 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -5.981 -0.797 -1.187 0.00 0.00 +0.170 C ATOM 12 C LIG 1 -6.912 -1.973 -1.588 0.00 0.00 +0.237 C ATOM 13 O LIG 1 -7.907 -1.740 -2.285 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -6.736 -3.224 -1.028 0.00 0.00 -0.288 N ATOM 15 C LIG 1 -5.621 -3.759 -0.235 0.00 0.00 +0.162 C ATOM 16 C LIG 1 -6.277 -4.894 0.552 0.00 0.00 +0.033 C ATOM 17 C LIG 1 -7.288 -5.459 -0.442 0.00 0.00 +0.021 C ATOM 18 C LIG 1 -4.528 -4.339 -1.165 0.00 0.00 +0.234 C ATOM 19 O LIG 1 -4.716 -4.516 -2.370 0.00 0.00 -0.274 OA ATOM 20 N LIG 1 -3.326 -4.732 -0.657 0.00 0.00 -0.302 N ATOM 21 H LIG 1 -2.735 -5.094 -1.396 0.00 0.00 +0.150 HD ATOM 22 C LIG 1 -2.688 -4.314 0.594 0.00 0.00 +0.159 C ATOM 23 C LIG 1 -1.790 -3.068 0.369 0.00 0.00 +0.234 C ATOM 24 O LIG 1 -1.949 -2.072 1.079 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 -0.795 -3.007 -0.552 0.00 0.00 -0.300 N ATOM 26 H LIG 1 -0.316 -2.117 -0.501 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 -0.114 -4.068 -1.299 0.00 0.00 +0.187 C ATOM 28 C LIG 1 1.129 -4.559 -0.523 0.00 0.00 +0.236 C ATOM 29 O LIG 1 1.147 -5.710 -0.068 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 2.202 -3.795 -0.211 0.00 0.00 -0.305 N ATOM 31 H LIG 1 2.890 -4.355 0.277 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 2.614 -2.458 -0.591 0.00 0.00 +0.200 C ATOM 33 C LIG 1 3.548 -2.524 -1.802 0.00 0.00 +0.231 C ATOM 34 O LIG 1 3.313 -3.276 -2.750 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 4.641 -1.721 -1.873 0.00 0.00 -0.303 N ATOM 36 H LIG 1 5.137 -1.787 -2.760 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 5.306 -0.916 -0.844 0.00 0.00 +0.159 C ATOM 38 C LIG 1 5.926 0.306 -1.560 0.00 0.00 +0.234 C ATOM 39 O LIG 1 6.248 0.246 -2.750 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 6.241 1.441 -0.873 0.00 0.00 -0.302 N ATOM 41 H LIG 1 6.667 2.115 -1.497 0.00 0.00 +0.150 HD ATOM 42 C LIG 1 5.604 1.972 0.345 0.00 0.00 +0.163 C ATOM 43 C LIG 1 4.688 3.154 -0.034 0.00 0.00 +0.234 C ATOM 44 O LIG 1 3.530 3.241 0.372 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 5.285 4.148 -0.770 0.00 0.00 -0.302 N ATOM 46 H LIG 1 6.256 4.086 -1.060 0.00 0.00 +0.150 HD ATOM 47 C LIG 1 4.607 5.404 -1.103 0.00 0.00 +0.169 C ATOM 48 C LIG 1 4.679 6.383 0.074 0.00 0.00 +0.106 C ATOM 49 S LIG 1 3.748 7.940 -0.164 0.00 0.00 -0.117 S ATOM 50 C LIG 1 2.089 7.384 0.192 0.00 0.00 +0.084 A ATOM 51 C LIG 1 1.141 7.304 -0.829 0.00 0.00 +0.176 A ATOM 52 C LIG 1 -0.177 6.936 -0.559 0.00 0.00 +0.176 A ATOM 53 C LIG 1 -0.587 6.641 0.745 0.00 0.00 +0.084 A ATOM 54 C LIG 1 0.362 6.712 1.766 0.00 0.00 +0.176 A ATOM 55 F LIG 1 0.018 6.434 3.033 0.00 0.00 -0.201 F ATOM 56 S LIG 1 -2.287 6.233 1.105 0.00 0.00 -0.117 S ATOM 57 F LIG 1 -1.052 6.871 -1.575 0.00 0.00 -0.201 F ATOM 58 F LIG 1 1.498 7.564 -2.097 0.00 0.00 -0.201 F ATOM 59 C LIG 1 1.681 7.079 1.493 0.00 0.00 +0.176 A ATOM 60 F LIG 1 2.558 7.140 2.507 0.00 0.00 -0.201 F ATOM 61 C LIG 1 -7.770 -4.234 -1.204 0.00 0.00 +0.109 C ATOM 62 C LIG 1 -2.281 4.459 0.641 0.00 0.00 +0.106 C ENDROOT BRANCH 47 63 ATOM 63 C LIG 1 5.359 5.964 -2.316 0.00 0.00 +0.232 C ATOM 64 O LIG 1 6.558 5.755 -2.488 0.00 0.00 -0.274 OA ATOM 65 N LIG 1 4.641 6.717 -3.193 0.00 0.00 -0.328 N ATOM 66 H LIG 1 5.140 7.145 -3.962 0.00 0.00 +0.145 HD ATOM 67 H LIG 1 3.707 7.049 -3.006 0.00 0.00 +0.145 HD ENDBRANCH 47 63 BRANCH 1 70 ATOM 68 C LIG 1 -4.651 5.321 -3.575 0.00 0.00 +0.109 C ATOM 69 C LIG 1 -4.229 4.314 -2.538 0.00 0.00 +0.211 C ATOM 70 N LIG 1 -3.660 4.861 -1.410 0.00 0.00 -0.303 N ATOM 71 H LIG 1 -3.907 5.825 -1.201 0.00 0.00 +0.149 HD ATOM 72 O LIG 1 -4.380 3.103 -2.690 0.00 0.00 -0.276 OA ENDBRANCH 1 70 BRANCH 27 73 ATOM 73 C LIG 1 0.040 -3.789 -2.811 0.00 0.00 +0.141 C ATOM 74 C LIG 1 0.228 -2.342 -3.252 0.00 0.00 +0.040 C BRANCH 73 75 ATOM 75 O LIG 1 1.037 -4.616 -3.398 0.00 0.00 -0.390 OA ATOM 76 H LIG 1 1.911 -4.174 -3.321 0.00 0.00 +0.210 HD ENDBRANCH 73 75 ENDBRANCH 27 73 BRANCH 11 77 ATOM 77 C LIG 1 -4.504 -0.970 -1.509 0.00 0.00 +0.152 C BRANCH 77 78 ATOM 78 C LIG 1 -4.197 -1.454 -2.901 0.00 0.00 +0.307 C ATOM 79 O LIG 1 -3.128 -1.947 -3.230 0.00 0.00 -0.251 OA BRANCH 78 80 ATOM 80 O LIG 1 -5.166 -1.225 -3.794 0.00 0.00 -0.481 OA ATOM 81 H LIG 1 -4.847 -1.598 -4.641 0.00 0.00 +0.295 HD ENDBRANCH 78 80 ENDBRANCH 77 78 ENDBRANCH 11 77 BRANCH 22 82 ATOM 82 C LIG 1 -1.986 -5.501 1.260 0.00 0.00 +0.043 C BRANCH 82 83 ATOM 83 C LIG 1 -1.183 -5.108 2.501 0.00 0.00 +0.123 C BRANCH 83 84 ATOM 84 C LIG 1 -0.611 -6.322 3.187 0.00 0.00 +0.305 C ATOM 85 O LIG 1 -1.038 -7.461 3.142 0.00 0.00 -0.251 OA BRANCH 84 86 ATOM 86 O LIG 1 0.454 -6.016 3.954 0.00 0.00 -0.481 OA ATOM 87 H LIG 1 0.720 -6.882 4.332 0.00 0.00 +0.295 HD ENDBRANCH 84 86 ENDBRANCH 83 84 ENDBRANCH 82 83 ENDBRANCH 22 82 BRANCH 37 88 ATOM 88 C LIG 1 6.447 -1.720 -0.204 0.00 0.00 +0.043 C BRANCH 88 89 ATOM 89 C LIG 1 5.982 -2.970 0.532 0.00 0.00 +0.123 C BRANCH 89 90 ATOM 90 C LIG 1 7.119 -3.665 1.235 0.00 0.00 +0.305 C ATOM 91 O LIG 1 7.219 -3.736 2.451 0.00 0.00 -0.251 OA BRANCH 90 92 ATOM 92 O LIG 1 8.001 -4.246 0.396 0.00 0.00 -0.481 OA ATOM 93 H LIG 1 7.795 -4.154 -0.554 0.00 0.00 +0.295 HD ENDBRANCH 90 92 ENDBRANCH 89 90 ENDBRANCH 88 89 ENDBRANCH 37 88 BRANCH 42 94 ATOM 94 C LIG 1 6.641 2.474 1.365 0.00 0.00 +0.067 C BRANCH 94 95 ATOM 95 C LIG 1 7.384 1.351 2.042 0.00 0.00 -0.045 A ATOM 96 C LIG 1 8.703 1.049 1.676 0.00 0.00 +0.004 A ATOM 97 C LIG 1 9.373 -0.020 2.271 0.00 0.00 +0.000 A ATOM 98 C LIG 1 8.731 -0.791 3.238 0.00 0.00 +0.000 A ATOM 99 C LIG 1 7.423 -0.494 3.619 0.00 0.00 +0.000 A ATOM 100 C LIG 1 6.753 0.575 3.026 0.00 0.00 +0.004 A ENDBRANCH 94 95 ENDBRANCH 42 94 BRANCH 6 101 ATOM 101 C LIG 1 -3.701 0.881 1.415 0.00 0.00 +0.034 C BRANCH 101 102 ATOM 102 C LIG 1 -3.733 0.568 2.929 0.00 0.00 -0.015 C ATOM 103 C LIG 1 -4.589 -0.649 3.280 0.00 0.00 +0.007 C ATOM 104 C LIG 1 -4.105 1.760 3.810 0.00 0.00 +0.007 C ENDBRANCH 101 102 ENDBRANCH 6 101 TORSDOF 19