REMARK Name = BDB063668 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.429 0.201 2.391 0.00 0.00 +0.108 C ATOM 2 C LIG 1 -1.285 -0.789 1.977 0.00 0.00 +0.237 C ATOM 3 O LIG 1 -0.112 -0.404 1.851 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -1.401 -2.142 1.906 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -0.457 -2.486 1.756 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -2.415 -3.033 1.342 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -2.449 -2.785 -0.171 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -3.213 -1.941 -0.654 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -1.596 -3.451 -0.995 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -1.694 -3.187 -1.976 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -0.434 -4.314 -0.716 0.00 0.00 +0.163 C ATOM 12 C LIG 1 0.448 -4.317 -1.986 0.00 0.00 +0.234 C ATOM 13 O LIG 1 0.016 -3.898 -3.065 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 1.709 -4.837 -1.948 0.00 0.00 -0.302 N ATOM 15 H LIG 1 2.186 -4.665 -2.830 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 2.605 -4.887 -0.782 0.00 0.00 +0.163 C ATOM 17 C LIG 1 3.457 -3.611 -0.829 0.00 0.00 +0.234 C ATOM 18 O LIG 1 3.724 -3.040 -1.884 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 3.939 -3.192 0.386 0.00 0.00 -0.303 N ATOM 20 H LIG 1 3.696 -3.664 1.254 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 4.628 -1.918 0.513 0.00 0.00 +0.156 C ATOM 22 C LIG 1 3.624 -0.818 0.859 0.00 0.00 +0.038 C ATOM 23 C LIG 1 5.646 -2.032 1.651 0.00 0.00 +0.234 C ATOM 24 O LIG 1 5.325 -2.529 2.737 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 6.912 -1.525 1.523 0.00 0.00 -0.302 N ATOM 26 H LIG 1 7.383 -1.630 2.418 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 7.855 -1.692 0.387 0.00 0.00 +0.159 C ATOM 28 C LIG 1 7.891 -0.534 -0.647 0.00 0.00 +0.234 C ATOM 29 O LIG 1 8.834 -0.400 -1.420 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 6.745 0.218 -0.708 0.00 0.00 -0.300 N ATOM 31 H LIG 1 6.200 0.224 0.143 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 6.426 1.244 -1.742 0.00 0.00 +0.108 C ATOM 33 C LIG 1 6.842 0.808 -3.157 0.00 0.00 +0.041 C ATOM 34 C LIG 1 4.879 1.410 -1.673 0.00 0.00 +0.035 C ATOM 35 C LIG 1 4.234 2.437 -2.606 0.00 0.00 +0.007 C ATOM 36 C LIG 1 2.709 2.405 -2.437 0.00 0.00 +0.027 C ATOM 37 C LIG 1 2.034 3.488 -3.227 0.00 0.00 -0.031 C ATOM 38 C LIG 1 1.124 4.371 -2.785 0.00 0.00 -0.031 C ATOM 39 C LIG 1 0.543 4.501 -1.403 0.00 0.00 +0.027 C ATOM 40 C LIG 1 -0.963 4.216 -1.422 0.00 0.00 +0.004 C ATOM 41 C LIG 1 -1.663 4.606 -0.118 0.00 0.00 +0.000 C ATOM 42 C LIG 1 -1.300 3.773 1.113 0.00 0.00 +0.000 C ATOM 43 C LIG 1 -1.726 2.303 0.997 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -1.847 1.656 2.388 0.00 0.00 +0.035 C ATOM 45 C LIG 1 -2.756 -0.172 3.862 0.00 0.00 +0.041 C ENDROOT BRANCH 32 46 ATOM 46 C LIG 1 7.103 2.590 -1.359 0.00 0.00 +0.237 C ATOM 47 N LIG 1 7.004 2.906 -0.021 0.00 0.00 -0.300 N ATOM 48 H LIG 1 6.756 2.196 0.658 0.00 0.00 +0.150 HD ATOM 49 O LIG 1 7.532 3.402 -2.177 0.00 0.00 -0.273 OA BRANCH 47 50 ATOM 50 CA LIG 1 7.416 4.189 0.536 0.00 0.00 +0.184 C BRANCH 50 51 ATOM 51 C LIG 1 8.894 4.107 0.949 0.00 0.00 +0.236 C ATOM 52 N LIG 1 9.779 3.984 -0.106 0.00 0.00 -0.303 N ATOM 53 H LIG 1 9.401 4.216 -1.022 0.00 0.00 +0.149 HD ATOM 54 O LIG 1 9.255 4.118 2.126 0.00 0.00 -0.274 OA BRANCH 52 55 ATOM 55 C LIG 1 11.197 4.238 0.116 0.00 0.00 +0.156 C ATOM 56 C LIG 1 12.042 3.473 -0.895 0.00 0.00 +0.038 C BRANCH 55 57 ATOM 57 C LIG 1 11.445 5.760 0.007 0.00 0.00 +0.234 C ATOM 58 N LIG 1 12.680 6.179 0.466 0.00 0.00 -0.303 N ATOM 59 H LIG 1 13.420 5.481 0.448 0.00 0.00 +0.149 HD ATOM 60 O LIG 1 10.608 6.544 -0.443 0.00 0.00 -0.274 OA BRANCH 58 61 ATOM 61 C LIG 1 13.127 7.538 0.184 0.00 0.00 +0.156 C ATOM 62 C LIG 1 14.046 8.051 1.284 0.00 0.00 +0.038 C BRANCH 61 63 ATOM 63 C LIG 1 13.869 7.518 -1.161 0.00 0.00 +0.231 C ATOM 64 O LIG 1 14.386 6.506 -1.634 0.00 0.00 -0.274 OA ATOM 65 N LIG 1 13.984 8.719 -1.800 0.00 0.00 -0.328 N ATOM 66 H LIG 1 14.384 8.677 -2.730 0.00 0.00 +0.145 HD ATOM 67 H LIG 1 13.292 9.441 -1.645 0.00 0.00 +0.145 HD ENDBRANCH 61 63 ENDBRANCH 58 61 ENDBRANCH 55 57 ENDBRANCH 52 55 ENDBRANCH 50 51 BRANCH 50 68 ATOM 68 C LIG 1 6.540 4.518 1.753 0.00 0.00 +0.187 C BRANCH 68 69 ATOM 69 O LIG 1 6.605 3.464 2.722 0.00 0.00 -0.393 OA ATOM 70 H LIG 1 7.513 3.516 3.093 0.00 0.00 +0.209 HD ENDBRANCH 68 69 ENDBRANCH 50 68 ENDBRANCH 47 50 ENDBRANCH 32 46 BRANCH 1 72 ATOM 71 C LIG 1 -4.756 0.915 1.789 0.00 0.00 +0.234 C ATOM 72 N LIG 1 -3.651 0.112 1.563 0.00 0.00 -0.300 N ATOM 73 H LIG 1 -3.573 -0.373 0.672 0.00 0.00 +0.150 HD ATOM 74 O LIG 1 -4.772 1.754 2.693 0.00 0.00 -0.274 OA BRANCH 71 75 ATOM 75 C LIG 1 -6.021 0.724 0.908 0.00 0.00 +0.163 C BRANCH 75 77 ATOM 76 C LIG 1 -8.025 2.179 1.267 0.00 0.00 +0.236 C ATOM 77 N LIG 1 -6.693 2.034 0.944 0.00 0.00 -0.302 N ATOM 78 H LIG 1 -6.090 2.844 1.028 0.00 0.00 +0.150 HD ATOM 79 O LIG 1 -8.789 1.237 1.464 0.00 0.00 -0.274 OA BRANCH 76 80 ATOM 80 C LIG 1 -8.490 3.649 1.367 0.00 0.00 +0.187 C BRANCH 80 82 ATOM 81 C LIG 1 -10.475 3.885 -0.084 0.00 0.00 +0.234 C ATOM 82 N LIG 1 -9.941 3.663 1.168 0.00 0.00 -0.300 N ATOM 83 H LIG 1 -10.424 2.987 1.752 0.00 0.00 +0.150 HD ATOM 84 O LIG 1 -9.813 4.304 -1.035 0.00 0.00 -0.274 OA BRANCH 81 85 ATOM 85 C LIG 1 -11.978 3.533 -0.201 0.00 0.00 +0.159 C BRANCH 85 88 ATOM 86 C LIG 1 -13.356 6.144 -2.563 0.00 0.00 +0.109 C ATOM 87 C LIG 1 -13.053 5.484 -1.244 0.00 0.00 +0.211 C ATOM 88 N LIG 1 -12.495 4.231 -1.370 0.00 0.00 -0.304 N ATOM 89 H LIG 1 -11.978 4.064 -2.227 0.00 0.00 +0.149 HD ATOM 90 O LIG 1 -13.290 6.028 -0.170 0.00 0.00 -0.276 OA ENDBRANCH 85 88 BRANCH 85 91 ATOM 91 C LIG 1 -12.145 2.009 -0.326 0.00 0.00 +0.034 C BRANCH 91 92 ATOM 92 C LIG 1 -13.579 1.458 -0.172 0.00 0.00 -0.015 C ATOM 93 C LIG 1 -14.224 1.858 1.156 0.00 0.00 +0.007 C ATOM 94 C LIG 1 -14.497 1.824 -1.338 0.00 0.00 +0.007 C ENDBRANCH 91 92 ENDBRANCH 85 91 ENDBRANCH 81 85 ENDBRANCH 80 82 BRANCH 80 95 ATOM 95 C LIG 1 -8.097 4.248 2.732 0.00 0.00 +0.141 C ATOM 96 C LIG 1 -7.936 5.763 2.650 0.00 0.00 +0.040 C BRANCH 95 97 ATOM 97 O LIG 1 -9.097 3.969 3.723 0.00 0.00 -0.390 OA ATOM 98 H LIG 1 -9.909 4.416 3.427 0.00 0.00 +0.210 HD ENDBRANCH 95 97 ENDBRANCH 80 95 ENDBRANCH 76 80 ENDBRANCH 75 77 BRANCH 75 99 ATOM 99 C LIG 1 -5.752 0.293 -0.536 0.00 0.00 +0.067 C BRANCH 99 100 ATOM 100 C LIG 1 -6.997 0.182 -1.391 0.00 0.00 -0.045 A ATOM 101 C LIG 1 -7.218 1.075 -2.446 0.00 0.00 +0.004 A ATOM 102 C LIG 1 -8.380 0.986 -3.214 0.00 0.00 +0.000 A ATOM 103 C LIG 1 -9.329 0.004 -2.938 0.00 0.00 +0.000 A ATOM 104 C LIG 1 -9.116 -0.893 -1.893 0.00 0.00 +0.000 A ATOM 105 C LIG 1 -7.956 -0.807 -1.123 0.00 0.00 +0.004 A ENDBRANCH 99 100 ENDBRANCH 75 99 ENDBRANCH 71 75 ENDBRANCH 1 72 BRANCH 16 106 ATOM 106 C LIG 1 3.542 -6.101 -0.815 0.00 0.00 +0.069 C BRANCH 106 107 ATOM 107 C LIG 1 2.816 -7.378 -0.523 0.00 0.00 -0.020 A ATOM 108 C LIG 1 2.444 -7.876 0.766 0.00 0.00 +0.003 A ATOM 109 C LIG 1 1.742 -9.067 0.563 0.00 0.00 +0.047 A ATOM 110 C LIG 1 1.213 -9.823 1.615 0.00 0.00 +0.026 A ATOM 111 C LIG 1 1.410 -9.351 2.916 0.00 0.00 +0.002 A ATOM 112 C LIG 1 2.109 -8.170 3.151 0.00 0.00 +0.001 A ATOM 113 N LIG 1 1.710 -9.296 -0.795 0.00 0.00 -0.360 N ATOM 114 H LIG 1 1.273 -10.095 -1.236 0.00 0.00 +0.165 HD ATOM 115 C LIG 1 2.631 -7.423 2.090 0.00 0.00 +0.010 A ATOM 116 C LIG 1 2.351 -8.283 -1.458 0.00 0.00 +0.087 A ENDBRANCH 106 107 ENDBRANCH 16 106 BRANCH 27 117 ATOM 117 C LIG 1 7.737 -3.039 -0.354 0.00 0.00 +0.035 C BRANCH 117 118 ATOM 118 C LIG 1 8.356 -4.245 0.349 0.00 0.00 -0.009 C ATOM 119 C LIG 1 8.099 -4.594 1.843 0.00 0.00 +0.003 C ATOM 120 C LIG 1 9.522 -5.186 1.878 0.00 0.00 +0.001 C ATOM 121 C LIG 1 9.871 -4.257 0.696 0.00 0.00 +0.003 C ENDBRANCH 117 118 ENDBRANCH 27 117 BRANCH 11 122 ATOM 122 C LIG 1 -0.775 -5.754 -0.268 0.00 0.00 +0.067 C BRANCH 122 123 ATOM 123 C LIG 1 -1.914 -6.468 -0.966 0.00 0.00 -0.045 A ATOM 124 C LIG 1 -1.934 -6.632 -2.358 0.00 0.00 +0.007 A ATOM 125 C LIG 1 -2.978 -7.321 -2.977 0.00 0.00 +0.045 A ATOM 126 C LIG 1 -4.001 -7.864 -2.207 0.00 0.00 +0.117 A ATOM 127 C LIG 1 -3.989 -7.740 -0.823 0.00 0.00 +0.045 A ATOM 128 C LIG 1 -2.945 -7.047 -0.205 0.00 0.00 +0.007 A BRANCH 126 129 ATOM 129 O LIG 1 -5.002 -8.521 -2.853 0.00 0.00 -0.507 OA ATOM 130 H LIG 1 -5.582 -8.943 -2.198 0.00 0.00 +0.292 HD ENDBRANCH 126 129 ENDBRANCH 122 123 ENDBRANCH 11 122 BRANCH 6 131 ATOM 131 C LIG 1 -3.808 -3.042 1.972 0.00 0.00 +0.043 C BRANCH 131 132 ATOM 132 C LIG 1 -4.685 -4.165 1.396 0.00 0.00 +0.123 C BRANCH 132 133 ATOM 133 C LIG 1 -6.155 -3.878 1.585 0.00 0.00 +0.305 C ATOM 134 O LIG 1 -6.614 -3.078 2.386 0.00 0.00 -0.251 OA BRANCH 133 135 ATOM 135 O LIG 1 -6.940 -4.615 0.768 0.00 0.00 -0.481 OA ATOM 136 H LIG 1 -6.456 -5.141 0.104 0.00 0.00 +0.295 HD ENDBRANCH 133 135 ENDBRANCH 132 133 ENDBRANCH 131 132 ENDBRANCH 6 131 TORSDOF 33