REMARK Name = BDB062746 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.476 0.182 -1.200 0.00 0.00 +0.162 C ATOM 2 C LIG 1 -6.996 -0.992 -0.329 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -8.203 -1.264 -0.268 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -6.224 -1.653 0.565 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -6.775 -2.404 0.969 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -4.762 -1.771 0.709 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -4.153 -2.517 -0.513 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -4.860 -2.945 -1.431 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -2.809 -2.695 -0.649 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -2.586 -3.106 -1.548 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -1.690 -2.166 0.134 0.00 0.00 +0.159 C ATOM 12 C LIG 1 -1.394 -0.727 -0.355 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -2.031 0.210 0.146 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -0.551 -0.394 -1.374 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -0.639 0.593 -1.618 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 0.455 -1.131 -2.166 0.00 0.00 +0.163 C ATOM 17 C LIG 1 1.491 -0.059 -2.557 0.00 0.00 +0.234 C ATOM 18 O LIG 1 1.174 0.841 -3.354 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 2.687 0.105 -1.951 0.00 0.00 -0.302 N ATOM 20 H LIG 1 3.134 0.889 -2.426 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 3.710 -0.717 -1.234 0.00 0.00 +0.169 C ATOM 22 C LIG 1 4.883 -0.990 -2.200 0.00 0.00 +0.234 C ATOM 23 O LIG 1 4.720 -0.981 -3.425 0.00 0.00 -0.274 OA ATOM 24 N LIG 1 6.123 -1.255 -1.703 0.00 0.00 -0.302 N ATOM 25 H LIG 1 6.823 -1.269 -2.432 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 6.629 -1.139 -0.327 0.00 0.00 +0.163 C ATOM 27 C LIG 1 7.267 0.259 -0.172 0.00 0.00 +0.234 C ATOM 28 O LIG 1 7.886 0.784 -1.102 0.00 0.00 -0.274 OA ATOM 29 N LIG 1 7.209 0.919 1.024 0.00 0.00 -0.303 N ATOM 30 H LIG 1 7.616 1.861 0.974 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 6.358 0.636 2.179 0.00 0.00 +0.156 C ATOM 32 C LIG 1 6.944 1.192 3.468 0.00 0.00 +0.038 C ATOM 33 C LIG 1 4.901 1.059 1.913 0.00 0.00 +0.234 C ATOM 34 O LIG 1 3.987 0.226 2.002 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 4.533 2.291 1.490 0.00 0.00 -0.302 N ATOM 36 H LIG 1 3.517 2.280 1.464 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 5.104 3.588 1.881 0.00 0.00 +0.168 C ATOM 38 C LIG 1 4.092 4.312 2.798 0.00 0.00 +0.234 C ATOM 39 O LIG 1 4.463 4.864 3.831 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 2.768 4.375 2.465 0.00 0.00 -0.302 N ATOM 41 H LIG 1 2.266 4.956 3.142 0.00 0.00 +0.150 HD ATOM 42 C LIG 1 2.121 4.337 1.136 0.00 0.00 +0.168 C ATOM 43 C LIG 1 0.861 3.454 1.180 0.00 0.00 +0.101 C ATOM 44 S LIG 1 -0.552 4.207 2.086 0.00 0.00 -0.149 S ATOM 45 C LIG 1 -1.950 3.422 1.192 0.00 0.00 +0.164 C ATOM 46 C LIG 1 -1.968 3.762 -0.295 0.00 0.00 +0.223 C ATOM 47 O LIG 1 -1.145 4.513 -0.833 0.00 0.00 -0.275 OA ATOM 48 N LIG 1 -2.921 3.191 -1.083 0.00 0.00 -0.303 N ATOM 49 H LIG 1 -2.851 3.443 -2.065 0.00 0.00 +0.149 HD ATOM 50 C LIG 1 -4.150 2.455 -0.724 0.00 0.00 +0.163 C ATOM 51 C LIG 1 -4.328 1.341 -1.790 0.00 0.00 +0.234 C ATOM 52 O LIG 1 -3.757 1.390 -2.884 0.00 0.00 -0.274 OA ATOM 53 N LIG 1 -5.034 0.202 -1.491 0.00 0.00 -0.302 N ATOM 54 H LIG 1 -4.820 -0.496 -2.196 0.00 0.00 +0.150 HD ENDROOT BRANCH 42 55 ATOM 55 C LIG 1 1.907 5.778 0.615 0.00 0.00 +0.232 C ATOM 56 O LIG 1 2.447 6.760 1.131 0.00 0.00 -0.274 OA ATOM 57 N LIG 1 1.193 5.927 -0.539 0.00 0.00 -0.328 N ATOM 58 H LIG 1 0.397 5.307 -0.727 0.00 0.00 +0.145 HD ATOM 59 H LIG 1 0.995 6.895 -0.787 0.00 0.00 +0.145 HD ENDBRANCH 42 55 BRANCH 1 60 ATOM 60 C LIG 1 -7.263 0.301 -2.548 0.00 0.00 +0.015 C ATOM 61 C LIG 1 -7.330 -1.035 -3.312 0.00 0.00 +0.010 C BRANCH 60 63 ATOM 62 C LIG 1 -9.312 1.347 -3.676 0.00 0.00 +0.004 C ATOM 63 C LIG 1 -8.661 0.933 -2.361 0.00 0.00 +0.002 C ENDBRANCH 60 63 ENDBRANCH 1 60 BRANCH 21 64 ATOM 64 C LIG 1 3.258 -1.907 -0.397 0.00 0.00 +0.152 C BRANCH 64 65 ATOM 65 C LIG 1 3.444 -3.239 -1.059 0.00 0.00 +0.307 C ATOM 66 O LIG 1 4.504 -3.773 -1.334 0.00 0.00 -0.251 OA BRANCH 65 67 ATOM 67 O LIG 1 2.282 -3.864 -1.307 0.00 0.00 -0.481 OA ATOM 68 H LIG 1 2.531 -4.664 -1.821 0.00 0.00 +0.295 HD ENDBRANCH 65 67 ENDBRANCH 64 65 ENDBRANCH 21 64 BRANCH 16 69 ATOM 69 C LIG 1 -0.168 -1.776 -3.419 0.00 0.00 +0.067 C BRANCH 69 70 ATOM 70 C LIG 1 0.696 -2.893 -3.970 0.00 0.00 -0.045 A ATOM 71 C LIG 1 0.290 -4.234 -3.850 0.00 0.00 +0.007 A ATOM 72 C LIG 1 1.127 -5.270 -4.273 0.00 0.00 +0.045 A ATOM 73 C LIG 1 2.386 -4.970 -4.777 0.00 0.00 +0.117 A ATOM 74 C LIG 1 2.793 -3.648 -4.940 0.00 0.00 +0.045 A ATOM 75 C LIG 1 1.941 -2.615 -4.553 0.00 0.00 +0.007 A BRANCH 73 76 ATOM 76 O LIG 1 3.219 -6.004 -5.086 0.00 0.00 -0.507 OA ATOM 77 H LIG 1 4.073 -5.643 -5.386 0.00 0.00 +0.292 HD ENDBRANCH 73 76 ENDBRANCH 69 70 ENDBRANCH 16 69 BRANCH 26 78 ATOM 78 C LIG 1 7.674 -2.239 -0.046 0.00 0.00 +0.067 C BRANCH 78 79 ATOM 79 C LIG 1 7.635 -2.715 1.395 0.00 0.00 -0.045 A ATOM 80 C LIG 1 8.542 -2.212 2.332 0.00 0.00 +0.007 A ATOM 81 C LIG 1 8.445 -2.583 3.676 0.00 0.00 +0.045 A ATOM 82 C LIG 1 7.468 -3.493 4.071 0.00 0.00 +0.117 A ATOM 83 C LIG 1 6.576 -4.009 3.152 0.00 0.00 +0.045 A ATOM 84 C LIG 1 6.663 -3.641 1.812 0.00 0.00 +0.007 A BRANCH 82 85 ATOM 85 O LIG 1 7.336 -3.877 5.372 0.00 0.00 -0.507 OA ATOM 86 H LIG 1 8.045 -3.471 5.890 0.00 0.00 +0.292 HD ENDBRANCH 82 85 ENDBRANCH 78 79 ENDBRANCH 26 78 BRANCH 11 87 ATOM 87 C LIG 1 -0.507 -3.136 0.150 0.00 0.00 +0.034 C BRANCH 87 88 ATOM 88 C LIG 1 -0.607 -4.414 1.009 0.00 0.00 -0.015 C ATOM 89 C LIG 1 -0.655 -4.125 2.507 0.00 0.00 +0.007 C ATOM 90 C LIG 1 -1.746 -5.340 0.580 0.00 0.00 +0.007 C ENDBRANCH 87 88 ENDBRANCH 11 87 BRANCH 37 91 ATOM 91 C LIG 1 5.482 4.465 0.687 0.00 0.00 +0.127 C BRANCH 91 92 ATOM 92 C LIG 1 6.957 4.372 0.362 0.00 0.00 +0.213 C ATOM 93 O LIG 1 7.741 3.592 0.904 0.00 0.00 -0.276 OA ATOM 94 N LIG 1 7.380 5.190 -0.639 0.00 0.00 -0.329 N ATOM 95 H LIG 1 6.825 5.941 -1.012 0.00 0.00 +0.145 HD ATOM 96 H LIG 1 8.373 5.173 -0.862 0.00 0.00 +0.145 HD ENDBRANCH 91 92 ENDBRANCH 37 91 BRANCH 50 97 ATOM 97 C LIG 1 -5.308 3.448 -0.526 0.00 0.00 +0.067 C BRANCH 97 98 ATOM 98 C LIG 1 -5.482 4.504 -1.595 0.00 0.00 -0.045 A ATOM 99 C LIG 1 -5.105 5.832 -1.340 0.00 0.00 +0.007 A ATOM 100 C LIG 1 -5.302 6.828 -2.295 0.00 0.00 +0.045 A ATOM 101 C LIG 1 -5.870 6.503 -3.518 0.00 0.00 +0.117 A ATOM 102 C LIG 1 -6.247 5.199 -3.797 0.00 0.00 +0.045 A ATOM 103 C LIG 1 -6.051 4.200 -2.836 0.00 0.00 +0.007 A BRANCH 101 104 ATOM 104 O LIG 1 -6.052 7.503 -4.420 0.00 0.00 -0.507 OA ATOM 105 H LIG 1 -6.329 7.113 -5.263 0.00 0.00 +0.292 HD ENDBRANCH 101 104 ENDBRANCH 97 98 ENDBRANCH 50 97 BRANCH 6 106 ATOM 106 C LIG 1 -4.498 -2.524 2.029 0.00 0.00 +0.033 C BRANCH 106 107 ATOM 107 C LIG 1 -4.458 -1.577 3.236 0.00 0.00 +0.023 C BRANCH 107 108 ATOM 108 C LIG 1 -4.221 -2.360 4.530 0.00 0.00 +0.115 C BRANCH 108 109 ATOM 109 N LIG 1 -4.092 -1.442 5.657 0.00 0.00 -0.356 N ATOM 110 H LIG 1 -3.647 -0.568 5.402 0.00 0.00 +0.162 HD BRANCH 109 111 ATOM 111 C LIG 1 -3.769 -1.857 6.902 0.00 0.00 +0.188 C ATOM 112 N LIG 1 -3.086 -1.162 7.734 0.00 0.00 -0.269 NA ATOM 113 H LIG 1 -2.830 -0.261 7.329 0.00 0.00 +0.190 HD BRANCH 111 114 ATOM 114 N LIG 1 -4.213 -3.077 7.254 0.00 0.00 -0.370 N ATOM 115 H LIG 1 -5.201 -3.187 7.078 0.00 0.00 +0.159 HD ATOM 116 H LIG 1 -4.016 -3.230 8.236 0.00 0.00 +0.159 HD ENDBRANCH 111 114 ENDBRANCH 109 111 ENDBRANCH 108 109 ENDBRANCH 107 108 ENDBRANCH 106 107 ENDBRANCH 6 106 TORSDOF 25