REMARK Name = BDB062750 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.261 1.117 -1.115 0.00 0.00 +0.162 C ATOM 2 C LIG 1 -5.773 2.558 -0.883 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -6.972 2.794 -0.752 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -4.890 3.602 -0.904 0.00 0.00 -0.303 N ATOM 5 H LIG 1 -5.359 4.449 -0.592 0.00 0.00 +0.149 HD ATOM 6 C LIG 1 -3.447 3.562 -0.583 0.00 0.00 +0.156 C ATOM 7 C LIG 1 -2.766 4.631 -1.415 0.00 0.00 +0.038 C ATOM 8 C LIG 1 -3.323 3.715 0.958 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -4.327 3.778 1.676 0.00 0.00 -0.274 OA ATOM 10 N LIG 1 -2.125 3.603 1.592 0.00 0.00 -0.302 N ATOM 11 H LIG 1 -2.296 3.441 2.584 0.00 0.00 +0.150 HD ATOM 12 C LIG 1 -0.924 4.431 1.426 0.00 0.00 +0.159 C ATOM 13 C LIG 1 0.219 3.682 2.151 0.00 0.00 +0.234 C ATOM 14 O LIG 1 0.003 2.984 3.144 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 1.513 3.886 1.782 0.00 0.00 -0.302 N ATOM 16 H LIG 1 2.171 3.425 2.405 0.00 0.00 +0.150 HD ATOM 17 C LIG 1 2.067 4.308 0.491 0.00 0.00 +0.163 C ATOM 18 C LIG 1 3.373 3.506 0.333 0.00 0.00 +0.234 C ATOM 19 O LIG 1 4.384 3.798 0.972 0.00 0.00 -0.274 OA ATOM 20 N LIG 1 3.403 2.367 -0.415 0.00 0.00 -0.302 N ATOM 21 H LIG 1 4.321 1.911 -0.371 0.00 0.00 +0.150 HD ATOM 22 C LIG 1 2.325 1.702 -1.156 0.00 0.00 +0.169 C ATOM 23 C LIG 1 1.473 0.710 -0.336 0.00 0.00 +0.234 C ATOM 24 O LIG 1 0.264 0.611 -0.563 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 2.006 -0.223 0.506 0.00 0.00 -0.302 N ATOM 26 H LIG 1 1.268 -0.740 0.973 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 3.284 -0.188 1.224 0.00 0.00 +0.163 C ATOM 28 C LIG 1 4.432 -0.493 0.247 0.00 0.00 +0.234 C ATOM 29 O LIG 1 5.281 0.381 0.011 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 4.537 -1.634 -0.476 0.00 0.00 -0.302 N ATOM 31 H LIG 1 5.417 -1.638 -0.978 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 3.841 -2.932 -0.422 0.00 0.00 +0.165 C ATOM 33 C LIG 1 4.611 -3.862 0.528 0.00 0.00 +0.234 C ATOM 34 O LIG 1 5.836 -3.782 0.658 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 3.940 -4.802 1.249 0.00 0.00 -0.302 N ATOM 36 H LIG 1 4.514 -5.227 1.976 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 2.720 -5.588 0.918 0.00 0.00 +0.168 C ATOM 38 C LIG 1 1.843 -5.554 2.183 0.00 0.00 +0.234 C ATOM 39 O LIG 1 2.367 -5.631 3.300 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 0.488 -5.447 2.137 0.00 0.00 -0.302 N ATOM 41 H LIG 1 0.117 -5.377 3.083 0.00 0.00 +0.150 HD ATOM 42 C LIG 1 -0.452 -5.045 1.080 0.00 0.00 +0.168 C ATOM 43 C LIG 1 -0.209 -3.670 0.452 0.00 0.00 +0.101 C ATOM 44 S LIG 1 -0.225 -2.303 1.661 0.00 0.00 -0.149 S ATOM 45 C LIG 1 -1.856 -1.578 1.301 0.00 0.00 +0.164 C ATOM 46 C LIG 1 -2.988 -2.285 2.050 0.00 0.00 +0.223 C ATOM 47 O LIG 1 -2.818 -3.077 2.980 0.00 0.00 -0.275 OA ATOM 48 N LIG 1 -4.269 -1.980 1.683 0.00 0.00 -0.303 N ATOM 49 H LIG 1 -4.983 -2.432 2.259 0.00 0.00 +0.149 HD ATOM 50 C LIG 1 -4.743 -1.575 0.357 0.00 0.00 +0.163 C ATOM 51 C LIG 1 -6.004 -0.694 0.467 0.00 0.00 +0.234 C ATOM 52 O LIG 1 -6.823 -0.829 1.374 0.00 0.00 -0.274 OA ATOM 53 N LIG 1 -6.257 0.195 -0.550 0.00 0.00 -0.302 N ATOM 54 H LIG 1 -7.140 0.672 -0.358 0.00 0.00 +0.150 HD ENDROOT BRANCH 42 55 ATOM 55 C LIG 1 -0.522 -6.096 -0.035 0.00 0.00 +0.232 C ATOM 56 O LIG 1 0.199 -6.060 -1.035 0.00 0.00 -0.274 OA ATOM 57 N LIG 1 -1.358 -7.147 0.198 0.00 0.00 -0.328 N ATOM 58 H LIG 1 -1.700 -7.355 1.137 0.00 0.00 +0.145 HD ATOM 59 H LIG 1 -1.284 -7.941 -0.424 0.00 0.00 +0.145 HD ENDBRANCH 42 55 BRANCH 1 60 ATOM 60 C LIG 1 -4.960 0.894 -2.622 0.00 0.00 +0.015 C ATOM 61 C LIG 1 -3.672 0.081 -2.805 0.00 0.00 +0.010 C BRANCH 60 63 ATOM 62 C LIG 1 -7.367 1.061 -3.521 0.00 0.00 +0.004 C ATOM 63 C LIG 1 -6.087 0.240 -3.446 0.00 0.00 +0.002 C ENDBRANCH 60 63 ENDBRANCH 1 60 BRANCH 27 64 ATOM 64 C LIG 1 3.289 -1.083 2.480 0.00 0.00 +0.067 C BRANCH 64 65 ATOM 65 C LIG 1 4.457 -0.819 3.403 0.00 0.00 -0.045 A ATOM 66 C LIG 1 5.468 -1.772 3.568 0.00 0.00 +0.007 A ATOM 67 C LIG 1 6.551 -1.512 4.406 0.00 0.00 +0.045 A ATOM 68 C LIG 1 6.627 -0.308 5.091 0.00 0.00 +0.117 A ATOM 69 C LIG 1 5.628 0.650 4.950 0.00 0.00 +0.045 A ATOM 70 C LIG 1 4.542 0.393 4.109 0.00 0.00 +0.007 A BRANCH 68 71 ATOM 71 O LIG 1 7.694 -0.085 5.914 0.00 0.00 -0.507 OA ATOM 72 H LIG 1 7.588 0.796 6.316 0.00 0.00 +0.292 HD ENDBRANCH 68 71 ENDBRANCH 64 65 ENDBRANCH 27 64 BRANCH 32 73 ATOM 73 C LIG 1 3.750 -3.597 -1.811 0.00 0.00 +0.086 C BRANCH 73 74 ATOM 74 C LIG 1 4.973 -3.477 -2.669 0.00 0.00 +0.038 A ATOM 75 N LIG 1 6.263 -3.750 -2.248 0.00 0.00 -0.348 N ATOM 76 H LIG 1 6.556 -4.037 -1.311 0.00 0.00 +0.166 HD ATOM 77 C LIG 1 7.094 -3.482 -3.298 0.00 0.00 +0.196 A ATOM 78 N LIG 1 6.425 -3.110 -4.364 0.00 0.00 -0.244 NA ATOM 79 C LIG 1 5.109 -3.102 -3.990 0.00 0.00 +0.133 A ENDBRANCH 73 74 ENDBRANCH 32 73 BRANCH 22 80 ATOM 80 C LIG 1 2.881 0.964 -2.385 0.00 0.00 +0.152 C BRANCH 80 81 ATOM 81 C LIG 1 2.415 1.629 -3.648 0.00 0.00 +0.307 C ATOM 82 O LIG 1 1.424 2.322 -3.803 0.00 0.00 -0.251 OA BRANCH 81 83 ATOM 83 O LIG 1 3.213 1.329 -4.689 0.00 0.00 -0.481 OA ATOM 84 H LIG 1 2.841 1.839 -5.439 0.00 0.00 +0.295 HD ENDBRANCH 81 83 ENDBRANCH 80 81 ENDBRANCH 22 80 BRANCH 37 85 ATOM 85 C LIG 1 3.187 -7.009 0.592 0.00 0.00 +0.127 C BRANCH 85 86 ATOM 86 C LIG 1 2.115 -8.002 0.209 0.00 0.00 +0.213 C ATOM 87 O LIG 1 1.444 -8.624 1.027 0.00 0.00 -0.276 OA ATOM 88 N LIG 1 1.948 -8.204 -1.130 0.00 0.00 -0.329 N ATOM 89 H LIG 1 1.206 -8.865 -1.340 0.00 0.00 +0.145 HD ATOM 90 H LIG 1 1.918 -7.377 -1.727 0.00 0.00 +0.145 HD ENDBRANCH 85 86 ENDBRANCH 37 85 BRANCH 17 91 ATOM 91 C LIG 1 2.386 5.808 0.467 0.00 0.00 +0.067 C BRANCH 91 92 ATOM 92 C LIG 1 2.851 6.267 -0.892 0.00 0.00 -0.045 A ATOM 93 C LIG 1 1.930 6.499 -1.921 0.00 0.00 +0.007 A ATOM 94 C LIG 1 2.367 6.896 -3.183 0.00 0.00 +0.045 A ATOM 95 C LIG 1 3.723 7.051 -3.424 0.00 0.00 +0.117 A ATOM 96 C LIG 1 4.651 6.831 -2.420 0.00 0.00 +0.045 A ATOM 97 C LIG 1 4.217 6.430 -1.159 0.00 0.00 +0.007 A BRANCH 95 98 ATOM 98 O LIG 1 4.107 7.445 -4.667 0.00 0.00 -0.507 OA ATOM 99 H LIG 1 5.066 7.569 -4.668 0.00 0.00 +0.292 HD ENDBRANCH 95 98 ENDBRANCH 91 92 ENDBRANCH 17 91 BRANCH 50 100 ATOM 100 C LIG 1 -5.005 -2.790 -0.578 0.00 0.00 +0.067 C BRANCH 100 101 ATOM 101 C LIG 1 -5.984 -3.811 -0.033 0.00 0.00 -0.045 A ATOM 102 C LIG 1 -7.334 -3.778 -0.413 0.00 0.00 +0.007 A ATOM 103 C LIG 1 -8.252 -4.687 0.111 0.00 0.00 +0.045 A ATOM 104 C LIG 1 -7.819 -5.638 1.030 0.00 0.00 +0.117 A ATOM 105 C LIG 1 -6.486 -5.702 1.418 0.00 0.00 +0.045 A ATOM 106 C LIG 1 -5.570 -4.787 0.885 0.00 0.00 +0.007 A BRANCH 104 107 ATOM 107 O LIG 1 -8.751 -6.478 1.557 0.00 0.00 -0.507 OA ATOM 108 H LIG 1 -8.348 -6.968 2.289 0.00 0.00 +0.292 HD ENDBRANCH 104 107 ENDBRANCH 100 101 ENDBRANCH 50 100 BRANCH 12 109 ATOM 109 C LIG 1 -1.077 5.785 2.159 0.00 0.00 +0.034 C BRANCH 109 110 ATOM 110 C LIG 1 -1.942 6.860 1.480 0.00 0.00 -0.015 C ATOM 111 C LIG 1 -1.243 7.446 0.257 0.00 0.00 +0.007 C ATOM 112 C LIG 1 -2.256 7.991 2.461 0.00 0.00 +0.007 C ENDBRANCH 109 110 ENDBRANCH 12 109 TORSDOF 21