REMARK Name = BDB042220 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.657 -5.062 -1.898 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.192 -6.218 -2.747 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 2.571 -6.012 -3.395 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 2.618 -4.918 -4.469 0.00 0.00 +0.000 C BRANCH 4 5 ATOM 5 C LIG 1 3.014 -3.519 -3.981 0.00 0.00 +0.000 C BRANCH 5 6 ATOM 6 C LIG 1 4.489 -3.409 -3.575 0.00 0.00 +0.000 C BRANCH 6 7 ATOM 7 C LIG 1 4.859 -1.976 -3.174 0.00 0.00 +0.009 C BRANCH 7 8 ATOM 8 C LIG 1 4.537 -1.666 -1.706 0.00 0.00 +0.096 C BRANCH 8 9 ATOM 9 C LIG 1 4.220 -0.197 -1.455 0.00 0.00 +0.216 C ATOM 10 N LIG 1 4.015 0.184 -0.136 0.00 0.00 -0.299 N ATOM 11 C LIG 1 4.041 -0.713 1.033 0.00 0.00 +0.126 C ATOM 12 C LIG 1 4.244 0.017 2.398 0.00 0.00 +0.071 C ATOM 13 C LIG 1 5.724 0.380 2.579 0.00 0.00 +0.026 C ATOM 14 N LIG 1 3.465 1.260 2.571 0.00 0.00 -0.295 NA ATOM 15 C LIG 1 2.674 1.605 1.391 0.00 0.00 +0.103 C ATOM 16 C LIG 1 3.519 1.537 0.114 0.00 0.00 +0.123 C ATOM 17 O LIG 1 4.104 0.603 -2.385 0.00 0.00 -0.276 OA BRANCH 14 18 ATOM 18 C LIG 1 2.734 1.395 3.846 0.00 0.00 +0.105 C BRANCH 18 19 ATOM 19 C LIG 1 1.734 0.283 4.337 0.00 0.00 +0.085 C ATOM 20 N LIG 1 0.761 -0.126 3.293 0.00 0.00 -0.287 NA ATOM 21 C LIG 1 -0.310 0.901 3.134 0.00 0.00 +0.103 C ATOM 22 C LIG 1 -0.628 1.787 4.372 0.00 0.00 +0.065 C ATOM 23 C LIG 1 -2.086 2.244 4.349 0.00 0.00 +0.025 C ATOM 24 N LIG 1 -0.343 1.096 5.634 0.00 0.00 -0.311 NA ATOM 25 H LIG 1 -0.575 1.690 6.428 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 1.077 0.710 5.694 0.00 0.00 +0.101 C BRANCH 20 27 ATOM 27 C LIG 1 0.113 -1.436 3.583 0.00 0.00 +0.181 C BRANCH 27 28 ATOM 28 C LIG 1 1.057 -2.647 3.623 0.00 0.00 +0.234 C ATOM 29 N LIG 1 0.512 -3.905 3.874 0.00 0.00 -0.268 N ATOM 30 C LIG 1 -0.776 -4.391 3.952 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -2.030 -3.713 3.793 0.00 0.00 +0.034 A ATOM 32 C LIG 1 -3.189 -4.399 3.756 0.00 0.00 +0.023 A ATOM 33 C LIG 1 -3.182 -5.891 3.941 0.00 0.00 +0.255 A ATOM 34 N LIG 1 -1.933 -6.473 4.188 0.00 0.00 -0.313 N ATOM 35 C LIG 1 -1.858 -7.912 4.397 0.00 0.00 +0.152 C ATOM 36 O LIG 1 -4.232 -6.529 3.878 0.00 0.00 -0.267 OA ATOM 37 C LIG 1 -0.778 -5.718 4.150 0.00 0.00 +0.045 A ATOM 38 C LIG 1 0.602 -6.273 4.272 0.00 0.00 +0.075 C ATOM 39 C LIG 1 1.449 -5.034 4.002 0.00 0.00 +0.120 C ATOM 40 O LIG 1 2.277 -2.546 3.442 0.00 0.00 -0.274 OA BRANCH 32 41 ATOM 41 C LIG 1 -4.523 -3.735 3.539 0.00 0.00 +0.075 C BRANCH 41 42 ATOM 42 C LIG 1 -4.778 -3.422 2.079 0.00 0.00 -0.043 A ATOM 43 C LIG 1 -4.494 -2.147 1.565 0.00 0.00 +0.007 A ATOM 44 C LIG 1 -4.670 -1.879 0.207 0.00 0.00 +0.038 A ATOM 45 C LIG 1 -5.111 -2.886 -0.642 0.00 0.00 +0.123 A ATOM 46 F LIG 1 -5.238 -2.637 -1.951 0.00 0.00 -0.205 F ATOM 47 C LIG 1 -5.409 -4.151 -0.152 0.00 0.00 +0.038 A ATOM 48 C LIG 1 -5.240 -4.422 1.206 0.00 0.00 +0.007 A ENDBRANCH 41 42 ENDBRANCH 32 41 ENDBRANCH 27 28 ENDBRANCH 20 27 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 49 ATOM 49 C LIG 1 1.575 -4.714 -0.730 0.00 0.00 +0.000 C BRANCH 49 50 ATOM 50 C LIG 1 0.989 -3.723 0.277 0.00 0.00 +0.000 C BRANCH 50 51 ATOM 51 C LIG 1 0.617 -2.339 -0.266 0.00 0.00 +0.009 C BRANCH 51 52 ATOM 52 C LIG 1 -0.827 -2.250 -0.743 0.00 0.00 +0.096 C BRANCH 52 58 ATOM 53 N LIG 1 -1.119 1.547 -4.396 0.00 0.00 -0.295 NA ATOM 54 C LIG 1 -2.310 1.534 -3.507 0.00 0.00 +0.071 C ATOM 55 C LIG 1 -3.127 2.824 -3.571 0.00 0.00 +0.026 C ATOM 56 C LIG 1 -1.977 1.151 -2.044 0.00 0.00 +0.126 C ATOM 57 N LIG 1 -1.274 -0.133 -1.970 0.00 0.00 -0.299 N ATOM 58 C LIG 1 -1.336 -0.819 -0.764 0.00 0.00 +0.216 C ATOM 59 O LIG 1 -1.825 -0.323 0.253 0.00 0.00 -0.276 OA ATOM 60 C LIG 1 -0.140 -0.269 -2.890 0.00 0.00 +0.123 C ATOM 61 C LIG 1 -0.460 0.224 -4.315 0.00 0.00 +0.103 C BRANCH 53 62 ATOM 62 C LIG 1 -0.175 2.658 -4.147 0.00 0.00 +0.105 C BRANCH 62 68 ATOM 63 C LIG 1 3.591 3.389 -5.166 0.00 0.00 +0.025 C ATOM 64 C LIG 1 2.637 3.757 -6.308 0.00 0.00 +0.065 C ATOM 65 N LIG 1 1.802 2.591 -6.662 0.00 0.00 -0.311 NA ATOM 66 H LIG 1 1.961 1.847 -5.982 0.00 0.00 +0.122 HD ATOM 67 C LIG 1 0.368 2.930 -6.650 0.00 0.00 +0.101 C ATOM 68 C LIG 1 -0.113 3.654 -5.351 0.00 0.00 +0.085 C ATOM 69 N LIG 1 0.752 4.824 -4.974 0.00 0.00 -0.287 NA ATOM 70 C LIG 1 1.829 5.037 -5.967 0.00 0.00 +0.103 C BRANCH 69 71 ATOM 71 C LIG 1 -0.027 6.081 -4.849 0.00 0.00 +0.181 C BRANCH 71 72 ATOM 72 C LIG 1 -0.994 6.077 -3.657 0.00 0.00 +0.234 C ATOM 73 N LIG 1 -0.431 6.061 -2.384 0.00 0.00 -0.268 N ATOM 74 C LIG 1 -1.096 6.011 -1.179 0.00 0.00 +0.057 A ATOM 75 C LIG 1 -2.515 5.999 -0.981 0.00 0.00 +0.034 A ATOM 76 C LIG 1 -3.037 5.844 0.248 0.00 0.00 +0.023 A ATOM 77 C LIG 1 -2.117 5.705 1.428 0.00 0.00 +0.255 A ATOM 78 N LIG 1 -0.739 5.824 1.173 0.00 0.00 -0.313 N ATOM 79 C LIG 1 0.146 5.649 2.311 0.00 0.00 +0.152 C ATOM 80 O LIG 1 -2.586 5.498 2.548 0.00 0.00 -0.267 OA ATOM 81 C LIG 1 -0.260 5.956 -0.127 0.00 0.00 +0.050 A ATOM 82 C LIG 1 1.185 6.064 -0.578 0.00 0.00 +0.023 C ATOM 83 C LIG 1 1.794 7.434 -0.242 0.00 0.00 +0.019 C ATOM 84 C LIG 1 2.103 4.933 -0.114 0.00 0.00 +0.019 C ATOM 85 C LIG 1 1.011 5.953 -2.120 0.00 0.00 +0.126 C ATOM 86 O LIG 1 -2.208 6.128 -3.879 0.00 0.00 -0.274 OA BRANCH 76 87 ATOM 87 C LIG 1 -4.516 5.840 0.517 0.00 0.00 +0.075 C BRANCH 87 88 ATOM 88 C LIG 1 -5.128 4.458 0.436 0.00 0.00 -0.043 A ATOM 89 C LIG 1 -5.684 3.997 -0.769 0.00 0.00 +0.007 A ATOM 90 C LIG 1 -6.225 2.715 -0.852 0.00 0.00 +0.038 A ATOM 91 C LIG 1 -6.213 1.893 0.269 0.00 0.00 +0.123 A ATOM 92 F LIG 1 -6.736 0.664 0.187 0.00 0.00 -0.205 F ATOM 93 C LIG 1 -5.663 2.327 1.470 0.00 0.00 +0.038 A ATOM 94 C LIG 1 -5.122 3.609 1.554 0.00 0.00 +0.007 A ENDBRANCH 87 88 ENDBRANCH 76 87 ENDBRANCH 71 72 ENDBRANCH 69 71 ENDBRANCH 62 68 ENDBRANCH 53 62 ENDBRANCH 52 58 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 25