REMARK Name = BDB065155 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.074 -6.747 -0.638 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.633 -7.244 -0.904 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -0.729 -6.917 0.089 0.00 0.00 -0.303 N ATOM 4 H LIG 1 -1.012 -6.165 0.708 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.343 -7.959 -1.858 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 0.703 -7.209 -0.012 0.00 0.00 +0.156 C ATOM 7 C LIG 1 1.002 -8.691 -0.211 0.00 0.00 +0.038 C BRANCH 6 8 ATOM 8 C LIG 1 1.387 -6.300 -1.069 0.00 0.00 +0.234 C ATOM 9 N LIG 1 2.739 -6.529 -1.250 0.00 0.00 -0.302 N ATOM 10 H LIG 1 3.204 -7.013 -0.491 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 0.791 -5.393 -1.645 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 3.597 -5.589 -1.987 0.00 0.00 +0.159 C BRANCH 12 13 ATOM 13 C LIG 1 3.911 -4.383 -1.049 0.00 0.00 +0.234 C ATOM 14 N LIG 1 4.513 -3.292 -1.644 0.00 0.00 -0.302 N ATOM 15 H LIG 1 4.255 -3.093 -2.600 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 3.774 -4.468 0.175 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 C LIG 1 4.828 -2.090 -0.879 0.00 0.00 +0.159 C BRANCH 17 18 ATOM 18 C LIG 1 4.020 -0.909 -1.495 0.00 0.00 +0.234 C ATOM 19 N LIG 1 3.395 -0.113 -0.562 0.00 0.00 -0.302 N ATOM 20 H LIG 1 3.263 -0.525 0.353 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 3.998 -0.719 -2.709 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 2.697 1.153 -0.800 0.00 0.00 +0.159 C BRANCH 22 23 ATOM 23 C LIG 1 1.351 1.123 -1.585 0.00 0.00 +0.234 C ATOM 24 N LIG 1 0.446 2.073 -1.152 0.00 0.00 -0.303 N ATOM 25 H LIG 1 0.743 2.722 -0.422 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 1.102 0.339 -2.496 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 -0.921 2.256 -1.659 0.00 0.00 +0.156 C ATOM 28 C LIG 1 -1.763 0.986 -1.582 0.00 0.00 +0.038 C BRANCH 27 29 ATOM 29 C LIG 1 -1.517 3.425 -0.825 0.00 0.00 +0.234 C ATOM 30 N LIG 1 -2.834 3.338 -0.438 0.00 0.00 -0.303 N ATOM 31 H LIG 1 -3.477 2.728 -0.923 0.00 0.00 +0.149 HD ATOM 32 O LIG 1 -0.829 4.400 -0.513 0.00 0.00 -0.274 OA BRANCH 30 33 ATOM 33 C LIG 1 -3.418 4.306 0.495 0.00 0.00 +0.156 C ATOM 34 C LIG 1 -3.951 5.524 -0.243 0.00 0.00 +0.038 C BRANCH 33 35 ATOM 35 C LIG 1 -4.511 3.657 1.365 0.00 0.00 +0.234 C ATOM 36 N LIG 1 -4.372 2.294 1.533 0.00 0.00 -0.303 N ATOM 37 H LIG 1 -3.525 1.848 1.184 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 -5.375 4.303 1.948 0.00 0.00 -0.274 OA BRANCH 36 39 ATOM 39 C LIG 1 -5.205 1.550 2.473 0.00 0.00 +0.156 C ATOM 40 C LIG 1 -6.631 1.374 1.962 0.00 0.00 +0.038 C BRANCH 39 41 ATOM 41 C LIG 1 -4.585 0.162 2.682 0.00 0.00 +0.231 C ATOM 42 O LIG 1 -3.987 -0.450 1.798 0.00 0.00 -0.274 OA ATOM 43 N LIG 1 -4.794 -0.414 3.903 0.00 0.00 -0.328 N ATOM 44 H LIG 1 -4.378 -1.315 4.097 0.00 0.00 +0.145 HD ATOM 45 H LIG 1 -5.232 0.082 4.672 0.00 0.00 +0.145 HD ENDBRANCH 39 41 ENDBRANCH 36 39 ENDBRANCH 33 35 ENDBRANCH 30 33 ENDBRANCH 27 29 ENDBRANCH 24 27 ENDBRANCH 22 23 BRANCH 22 46 ATOM 46 C LIG 1 3.618 2.307 -1.233 0.00 0.00 +0.034 C BRANCH 46 47 ATOM 47 C LIG 1 3.926 2.393 -2.743 0.00 0.00 -0.015 C ATOM 48 C LIG 1 5.428 2.250 -3.001 0.00 0.00 +0.007 C ATOM 49 C LIG 1 3.436 3.729 -3.314 0.00 0.00 +0.007 C ENDBRANCH 46 47 ENDBRANCH 22 46 ENDBRANCH 19 22 ENDBRANCH 17 18 BRANCH 17 50 ATOM 50 C LIG 1 6.323 -1.729 -0.971 0.00 0.00 +0.034 C BRANCH 50 51 ATOM 51 C LIG 1 7.287 -2.666 -0.211 0.00 0.00 -0.015 C ATOM 52 C LIG 1 7.441 -4.045 -0.858 0.00 0.00 +0.007 C ATOM 53 C LIG 1 8.676 -2.016 -0.126 0.00 0.00 +0.007 C ENDBRANCH 50 51 ENDBRANCH 17 50 ENDBRANCH 14 17 ENDBRANCH 12 13 BRANCH 12 54 ATOM 54 C LIG 1 3.073 -5.253 -3.391 0.00 0.00 +0.041 C BRANCH 54 55 ATOM 55 C LIG 1 4.205 -5.095 -4.408 0.00 0.00 +0.098 C BRANCH 55 56 ATOM 56 C LIG 1 3.708 -4.584 -5.739 0.00 0.00 +0.211 C ATOM 57 O LIG 1 3.736 -5.253 -6.766 0.00 0.00 -0.276 OA ATOM 58 N LIG 1 3.259 -3.297 -5.747 0.00 0.00 -0.329 N ATOM 59 H LIG 1 3.210 -2.699 -4.930 0.00 0.00 +0.145 HD ATOM 60 H LIG 1 2.933 -2.923 -6.630 0.00 0.00 +0.145 HD ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 12 54 ENDBRANCH 9 12 ENDBRANCH 6 8 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 62 ATOM 61 C LIG 1 -3.727 -5.501 1.430 0.00 0.00 +0.234 C ATOM 62 N LIG 1 -3.144 -5.524 0.184 0.00 0.00 -0.302 N ATOM 63 H LIG 1 -2.973 -4.639 -0.280 0.00 0.00 +0.150 HD ATOM 64 O LIG 1 -4.122 -6.519 1.996 0.00 0.00 -0.274 OA BRANCH 61 65 ATOM 65 C LIG 1 -3.983 -4.104 2.036 0.00 0.00 +0.163 C BRANCH 65 67 ATOM 66 C LIG 1 -1.808 -2.927 2.077 0.00 0.00 +0.234 C ATOM 67 N LIG 1 -3.082 -3.051 1.556 0.00 0.00 -0.302 N ATOM 68 H LIG 1 -3.527 -2.144 1.392 0.00 0.00 +0.150 HD ATOM 69 O LIG 1 -1.316 -3.730 2.862 0.00 0.00 -0.274 OA BRANCH 66 70 ATOM 70 C LIG 1 -1.060 -1.677 1.583 0.00 0.00 +0.159 C BRANCH 70 72 ATOM 71 C LIG 1 -0.296 0.430 2.582 0.00 0.00 +0.234 C ATOM 72 N LIG 1 -0.579 -0.906 2.722 0.00 0.00 -0.302 N ATOM 73 H LIG 1 -0.418 -1.391 3.602 0.00 0.00 +0.150 HD ATOM 74 O LIG 1 -0.392 1.014 1.500 0.00 0.00 -0.274 OA BRANCH 71 75 ATOM 75 C LIG 1 0.102 1.184 3.858 0.00 0.00 +0.159 C BRANCH 75 77 ATOM 76 C LIG 1 2.281 2.380 4.077 0.00 0.00 +0.234 C ATOM 77 N LIG 1 1.091 2.160 3.422 0.00 0.00 -0.302 N ATOM 78 H LIG 1 0.982 2.532 2.478 0.00 0.00 +0.150 HD ATOM 79 O LIG 1 2.508 1.924 5.194 0.00 0.00 -0.274 OA BRANCH 76 80 ATOM 80 C LIG 1 3.305 3.204 3.252 0.00 0.00 +0.163 C BRANCH 80 82 ATOM 81 C LIG 1 1.910 4.774 1.907 0.00 0.00 +0.236 C ATOM 82 N LIG 1 2.752 4.536 2.971 0.00 0.00 -0.302 N ATOM 83 H LIG 1 2.910 5.259 3.664 0.00 0.00 +0.150 HD ATOM 84 O LIG 1 1.583 3.872 1.131 0.00 0.00 -0.274 OA BRANCH 81 85 ATOM 85 C LIG 1 1.417 6.233 1.776 0.00 0.00 +0.187 C BRANCH 85 87 ATOM 86 C LIG 1 0.780 7.542 -0.249 0.00 0.00 +0.234 C ATOM 87 N LIG 1 0.729 6.391 0.496 0.00 0.00 -0.300 N ATOM 88 H LIG 1 0.184 5.587 0.162 0.00 0.00 +0.150 HD ATOM 89 O LIG 1 1.474 8.505 0.077 0.00 0.00 -0.274 OA BRANCH 86 90 ATOM 90 C LIG 1 -0.123 7.551 -1.504 0.00 0.00 +0.159 C BRANCH 90 93 ATOM 91 C LIG 1 -2.654 8.634 -2.692 0.00 0.00 +0.109 C ATOM 92 C LIG 1 -1.458 9.505 -2.438 0.00 0.00 +0.211 C ATOM 93 N LIG 1 -0.339 8.929 -1.924 0.00 0.00 -0.304 N ATOM 94 H LIG 1 0.414 9.586 -1.728 0.00 0.00 +0.149 HD ATOM 95 O LIG 1 -1.476 10.711 -2.676 0.00 0.00 -0.276 OA ENDBRANCH 90 93 BRANCH 90 96 ATOM 96 C LIG 1 0.386 6.617 -2.618 0.00 0.00 +0.034 C BRANCH 96 97 ATOM 97 C LIG 1 1.471 7.110 -3.602 0.00 0.00 -0.015 C ATOM 98 C LIG 1 0.923 8.041 -4.687 0.00 0.00 +0.007 C ATOM 99 C LIG 1 2.692 7.725 -2.924 0.00 0.00 +0.007 C ENDBRANCH 96 97 ENDBRANCH 90 96 ENDBRANCH 86 90 ENDBRANCH 85 87 BRANCH 85 100 ATOM 100 C LIG 1 0.499 6.605 2.968 0.00 0.00 +0.141 C ATOM 101 C LIG 1 0.299 8.111 3.120 0.00 0.00 +0.040 C BRANCH 100 102 ATOM 102 O LIG 1 -0.782 5.984 2.824 0.00 0.00 -0.390 OA ATOM 103 H LIG 1 -1.199 6.402 2.047 0.00 0.00 +0.210 HD ENDBRANCH 100 102 ENDBRANCH 85 100 ENDBRANCH 81 85 ENDBRANCH 80 82 BRANCH 80 104 ATOM 104 C LIG 1 4.659 3.331 3.964 0.00 0.00 +0.067 C BRANCH 104 105 ATOM 105 C LIG 1 5.524 2.106 3.788 0.00 0.00 -0.045 A ATOM 106 C LIG 1 5.587 1.128 4.790 0.00 0.00 +0.004 A ATOM 107 C LIG 1 6.375 -0.011 4.619 0.00 0.00 +0.000 A ATOM 108 C LIG 1 7.107 -0.184 3.446 0.00 0.00 +0.000 A ATOM 109 C LIG 1 7.051 0.785 2.444 0.00 0.00 +0.000 A ATOM 110 C LIG 1 6.261 1.923 2.610 0.00 0.00 +0.004 A ENDBRANCH 104 105 ENDBRANCH 80 104 ENDBRANCH 76 80 ENDBRANCH 75 77 BRANCH 75 111 ATOM 111 C LIG 1 -1.159 1.852 4.420 0.00 0.00 +0.034 C BRANCH 111 112 ATOM 112 C LIG 1 -0.963 2.619 5.741 0.00 0.00 -0.015 C ATOM 113 C LIG 1 -0.616 1.681 6.899 0.00 0.00 +0.007 C ATOM 114 C LIG 1 -2.239 3.398 6.076 0.00 0.00 +0.007 C ENDBRANCH 111 112 ENDBRANCH 75 111 ENDBRANCH 71 75 ENDBRANCH 70 72 BRANCH 70 115 ATOM 115 C LIG 1 0.065 -2.068 0.628 0.00 0.00 +0.043 C BRANCH 115 116 ATOM 116 C LIG 1 -0.488 -2.704 -0.647 0.00 0.00 +0.123 C BRANCH 116 117 ATOM 117 C LIG 1 0.454 -2.444 -1.785 0.00 0.00 +0.305 C ATOM 118 O LIG 1 1.668 -2.538 -1.742 0.00 0.00 -0.251 OA BRANCH 117 119 ATOM 119 O LIG 1 -0.171 -1.934 -2.865 0.00 0.00 -0.481 OA ATOM 120 H LIG 1 0.529 -1.333 -3.230 0.00 0.00 +0.295 HD ENDBRANCH 117 119 ENDBRANCH 116 117 ENDBRANCH 115 116 ENDBRANCH 70 115 ENDBRANCH 66 70 ENDBRANCH 65 67 BRANCH 65 121 ATOM 121 C LIG 1 -5.471 -3.730 1.873 0.00 0.00 +0.067 C BRANCH 121 122 ATOM 122 C LIG 1 -6.072 -3.612 0.486 0.00 0.00 -0.045 A ATOM 123 C LIG 1 -5.436 -2.962 -0.580 0.00 0.00 +0.007 A ATOM 124 C LIG 1 -6.060 -2.844 -1.824 0.00 0.00 +0.045 A ATOM 125 C LIG 1 -7.337 -3.357 -2.006 0.00 0.00 +0.117 A ATOM 126 C LIG 1 -8.004 -3.978 -0.962 0.00 0.00 +0.045 A ATOM 127 C LIG 1 -7.375 -4.102 0.279 0.00 0.00 +0.007 A BRANCH 125 128 ATOM 128 O LIG 1 -7.966 -3.273 -3.213 0.00 0.00 -0.507 OA ATOM 129 H LIG 1 -7.288 -3.056 -3.880 0.00 0.00 +0.292 HD ENDBRANCH 125 128 ENDBRANCH 121 122 ENDBRANCH 65 121 ENDBRANCH 61 65 ENDBRANCH 1 62 BRANCH 1 130 ATOM 130 C LIG 1 -3.911 -6.638 -1.926 0.00 0.00 +0.069 C BRANCH 130 131 ATOM 131 C LIG 1 -3.553 -5.544 -2.899 0.00 0.00 -0.020 A ATOM 132 C LIG 1 -4.365 -5.109 -4.002 0.00 0.00 +0.003 A ATOM 133 C LIG 1 -3.671 -4.102 -4.677 0.00 0.00 +0.047 A ATOM 134 C LIG 1 -4.177 -3.464 -5.816 0.00 0.00 +0.026 A ATOM 135 C LIG 1 -5.428 -3.872 -6.287 0.00 0.00 +0.002 A ATOM 136 C LIG 1 -6.142 -4.880 -5.642 0.00 0.00 +0.001 A ATOM 137 N LIG 1 -2.472 -3.934 -4.025 0.00 0.00 -0.360 N ATOM 138 H LIG 1 -1.747 -3.278 -4.285 0.00 0.00 +0.165 HD ATOM 139 C LIG 1 -5.625 -5.500 -4.500 0.00 0.00 +0.010 A ATOM 140 C LIG 1 -2.385 -4.813 -2.977 0.00 0.00 +0.087 A ENDBRANCH 130 131 ENDBRANCH 1 130 TORSDOF 52