REMARK Name = BDB063669 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.742 0.011 -0.237 0.00 0.00 +0.108 C ATOM 2 C LIG 1 1.929 -1.324 -0.345 0.00 0.00 +0.237 C ATOM 3 O LIG 1 0.753 -1.391 -0.697 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 2.640 -2.425 0.072 0.00 0.00 -0.302 N ATOM 5 H LIG 1 3.367 -2.229 0.753 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 2.103 -3.778 0.090 0.00 0.00 +0.165 C ATOM 7 C LIG 1 1.728 -4.138 1.537 0.00 0.00 +0.234 C ATOM 8 O LIG 1 2.469 -3.827 2.476 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 0.606 -4.858 1.799 0.00 0.00 -0.302 N ATOM 10 H LIG 1 0.452 -5.049 2.788 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -0.397 -5.434 0.894 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -1.776 -5.386 1.591 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -1.878 -5.470 2.815 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -2.918 -5.299 0.845 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -3.762 -5.284 1.413 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -3.090 -4.755 -0.509 0.00 0.00 +0.163 C ATOM 17 C LIG 1 -4.521 -4.193 -0.663 0.00 0.00 +0.234 C ATOM 18 O LIG 1 -5.496 -4.728 -0.138 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 -4.617 -3.072 -1.470 0.00 0.00 -0.303 N ATOM 20 H LIG 1 -3.795 -2.493 -1.575 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 -5.911 -2.439 -1.744 0.00 0.00 +0.156 C ATOM 22 C LIG 1 -6.798 -3.367 -2.574 0.00 0.00 +0.038 C ATOM 23 C LIG 1 -6.568 -1.906 -0.439 0.00 0.00 +0.234 C ATOM 24 O LIG 1 -5.937 -1.754 0.602 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 -7.910 -1.602 -0.538 0.00 0.00 -0.302 N ATOM 26 H LIG 1 -8.375 -1.710 -1.428 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 -8.785 -1.369 0.624 0.00 0.00 +0.159 C ATOM 28 C LIG 1 -8.877 0.105 1.084 0.00 0.00 +0.234 C ATOM 29 O LIG 1 -9.224 0.426 2.213 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 -8.828 0.997 0.020 0.00 0.00 -0.302 N ATOM 31 H LIG 1 -8.160 0.733 -0.693 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 -9.148 2.434 0.111 0.00 0.00 +0.159 C ATOM 33 C LIG 1 -7.880 3.279 0.394 0.00 0.00 +0.234 C ATOM 34 O LIG 1 -6.855 2.810 0.876 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 -8.023 4.609 0.058 0.00 0.00 -0.300 N ATOM 36 H LIG 1 -8.840 4.886 -0.482 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 -7.122 5.726 0.392 0.00 0.00 +0.108 C ATOM 38 C LIG 1 -6.728 5.713 1.876 0.00 0.00 +0.041 C ATOM 39 C LIG 1 -5.920 5.840 -0.565 0.00 0.00 +0.035 C ATOM 40 C LIG 1 -4.880 4.716 -0.518 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -3.590 5.117 -1.254 0.00 0.00 +0.027 C ATOM 42 C LIG 1 -2.724 6.039 -0.439 0.00 0.00 -0.031 C ATOM 43 C LIG 1 -1.390 6.152 -0.523 0.00 0.00 -0.031 C ATOM 44 C LIG 1 -0.499 5.457 -1.513 0.00 0.00 +0.027 C ATOM 45 C LIG 1 0.145 4.178 -0.979 0.00 0.00 +0.004 C ATOM 46 C LIG 1 0.984 4.391 0.285 0.00 0.00 +0.000 C ATOM 47 C LIG 1 1.934 3.229 0.572 0.00 0.00 +0.000 C ATOM 48 C LIG 1 1.236 1.893 0.851 0.00 0.00 +0.003 C ATOM 49 C LIG 1 2.229 0.740 1.045 0.00 0.00 +0.035 C ATOM 50 C LIG 1 2.553 0.726 -1.584 0.00 0.00 +0.041 C ENDROOT BRANCH 37 51 ATOM 51 C LIG 1 -8.020 6.992 0.122 0.00 0.00 +0.237 C ATOM 52 N LIG 1 -7.529 8.202 0.556 0.00 0.00 -0.300 N ATOM 53 H LIG 1 -6.524 8.238 0.710 0.00 0.00 +0.150 HD ATOM 54 O LIG 1 -9.098 6.902 -0.479 0.00 0.00 -0.273 OA BRANCH 52 55 ATOM 55 CA LIG 1 -8.050 9.455 -0.008 0.00 0.00 +0.184 C BRANCH 55 56 ATOM 56 C LIG 1 -7.067 9.888 -1.119 0.00 0.00 +0.233 C ATOM 57 O LIG 1 -6.002 9.307 -1.338 0.00 0.00 -0.274 OA ATOM 58 N LIG 1 -7.428 10.953 -1.899 0.00 0.00 -0.328 N ATOM 59 H LIG 1 -8.128 11.622 -1.610 0.00 0.00 +0.145 HD ATOM 60 H LIG 1 -6.714 11.281 -2.535 0.00 0.00 +0.145 HD ENDBRANCH 55 56 BRANCH 55 61 ATOM 61 C LIG 1 -8.188 10.533 1.069 0.00 0.00 +0.187 C BRANCH 61 62 ATOM 62 O LIG 1 -6.986 10.669 1.832 0.00 0.00 -0.393 OA ATOM 63 H LIG 1 -6.970 9.919 2.457 0.00 0.00 +0.209 HD ENDBRANCH 61 62 ENDBRANCH 55 61 ENDBRANCH 52 55 ENDBRANCH 37 51 BRANCH 1 65 ATOM 64 C LIG 1 5.192 0.552 0.070 0.00 0.00 +0.234 C ATOM 65 N LIG 1 4.178 -0.379 -0.083 0.00 0.00 -0.300 N ATOM 66 H LIG 1 4.448 -1.197 -0.615 0.00 0.00 +0.150 HD ATOM 67 O LIG 1 4.988 1.762 0.129 0.00 0.00 -0.274 OA BRANCH 64 68 ATOM 68 C LIG 1 6.609 -0.059 0.190 0.00 0.00 +0.163 C BRANCH 68 70 ATOM 69 C LIG 1 8.887 0.781 -0.403 0.00 0.00 +0.236 C ATOM 70 N LIG 1 7.566 1.004 -0.097 0.00 0.00 -0.302 N ATOM 71 H LIG 1 7.232 1.962 0.005 0.00 0.00 +0.150 HD ATOM 72 O LIG 1 9.392 -0.339 -0.425 0.00 0.00 -0.274 OA BRANCH 69 73 ATOM 73 C LIG 1 9.717 2.066 -0.587 0.00 0.00 +0.187 C BRANCH 73 75 ATOM 74 C LIG 1 11.788 1.684 -1.990 0.00 0.00 +0.234 C ATOM 75 N LIG 1 11.146 1.750 -0.774 0.00 0.00 -0.300 N ATOM 76 H LIG 1 11.492 1.092 -0.084 0.00 0.00 +0.150 HD ATOM 77 O LIG 1 11.251 1.938 -3.068 0.00 0.00 -0.274 OA BRANCH 74 78 ATOM 78 C LIG 1 13.295 1.329 -1.902 0.00 0.00 +0.159 C BRANCH 78 81 ATOM 79 C LIG 1 15.209 0.499 -5.080 0.00 0.00 +0.109 C ATOM 80 C LIG 1 14.944 0.573 -3.599 0.00 0.00 +0.211 C ATOM 81 N LIG 1 13.771 1.207 -3.279 0.00 0.00 -0.304 N ATOM 82 H LIG 1 13.102 1.439 -4.006 0.00 0.00 +0.149 HD ATOM 83 O LIG 1 15.712 0.101 -2.769 0.00 0.00 -0.276 OA ENDBRANCH 78 81 BRANCH 78 84 ATOM 84 C LIG 1 14.057 2.448 -1.159 0.00 0.00 +0.034 C BRANCH 84 85 ATOM 85 C LIG 1 14.352 2.123 0.322 0.00 0.00 -0.015 C ATOM 86 C LIG 1 14.727 3.402 1.072 0.00 0.00 +0.007 C ATOM 87 C LIG 1 15.478 1.099 0.458 0.00 0.00 +0.007 C ENDBRANCH 84 85 ENDBRANCH 78 84 ENDBRANCH 74 78 ENDBRANCH 73 75 BRANCH 73 88 ATOM 88 C LIG 1 9.096 3.076 -1.580 0.00 0.00 +0.141 C ATOM 89 C LIG 1 8.379 2.470 -2.789 0.00 0.00 +0.040 C BRANCH 88 90 ATOM 90 O LIG 1 8.142 3.887 -0.868 0.00 0.00 -0.390 OA ATOM 91 H LIG 1 7.801 4.549 -1.496 0.00 0.00 +0.210 HD ENDBRANCH 88 90 ENDBRANCH 73 88 ENDBRANCH 69 73 ENDBRANCH 68 70 BRANCH 68 92 ATOM 92 C LIG 1 6.814 -0.730 1.560 0.00 0.00 +0.067 C BRANCH 92 93 ATOM 93 C LIG 1 6.872 0.219 2.738 0.00 0.00 -0.045 A ATOM 94 C LIG 1 5.709 0.568 3.437 0.00 0.00 +0.004 A ATOM 95 C LIG 1 5.766 1.470 4.500 0.00 0.00 +0.000 A ATOM 96 C LIG 1 6.984 2.033 4.877 0.00 0.00 +0.000 A ATOM 97 C LIG 1 8.149 1.685 4.197 0.00 0.00 +0.000 A ATOM 98 C LIG 1 8.095 0.780 3.136 0.00 0.00 +0.004 A ENDBRANCH 92 93 ENDBRANCH 68 92 ENDBRANCH 64 68 ENDBRANCH 1 65 BRANCH 16 99 ATOM 99 C LIG 1 -2.813 -5.753 -1.646 0.00 0.00 +0.069 C BRANCH 99 100 ATOM 100 C LIG 1 -3.667 -6.992 -1.638 0.00 0.00 -0.020 A ATOM 101 C LIG 1 -4.615 -7.393 -2.638 0.00 0.00 +0.003 A ATOM 102 C LIG 1 -5.174 -8.605 -2.232 0.00 0.00 +0.047 A ATOM 103 C LIG 1 -6.138 -9.289 -2.984 0.00 0.00 +0.026 A ATOM 104 C LIG 1 -6.535 -8.724 -4.196 0.00 0.00 +0.002 A ATOM 105 C LIG 1 -6.003 -7.512 -4.630 0.00 0.00 +0.001 A ATOM 106 N LIG 1 -4.602 -8.930 -1.030 0.00 0.00 -0.360 N ATOM 107 H LIG 1 -4.818 -9.757 -0.493 0.00 0.00 +0.165 HD ATOM 108 C LIG 1 -5.051 -6.833 -3.860 0.00 0.00 +0.010 A ATOM 109 C LIG 1 -3.679 -7.985 -0.674 0.00 0.00 +0.087 A ENDBRANCH 99 100 ENDBRANCH 16 99 BRANCH 32 110 ATOM 110 C LIG 1 -10.297 2.749 1.097 0.00 0.00 +0.034 C BRANCH 110 111 ATOM 111 C LIG 1 -11.061 4.080 0.928 0.00 0.00 -0.015 C ATOM 112 C LIG 1 -12.140 4.187 2.013 0.00 0.00 +0.007 C ATOM 113 C LIG 1 -11.702 4.222 -0.449 0.00 0.00 +0.007 C ENDBRANCH 110 111 ENDBRANCH 32 110 BRANCH 27 114 ATOM 114 C LIG 1 -8.623 -2.370 1.780 0.00 0.00 +0.041 C BRANCH 114 115 ATOM 115 C LIG 1 -8.829 -3.822 1.313 0.00 0.00 +0.098 C BRANCH 115 116 ATOM 116 C LIG 1 -9.869 -4.587 2.103 0.00 0.00 +0.211 C ATOM 117 O LIG 1 -10.541 -4.136 3.023 0.00 0.00 -0.276 OA ATOM 118 N LIG 1 -10.045 -5.877 1.690 0.00 0.00 -0.329 N ATOM 119 H LIG 1 -9.358 -6.351 1.110 0.00 0.00 +0.145 HD ATOM 120 H LIG 1 -10.673 -6.451 2.239 0.00 0.00 +0.145 HD ENDBRANCH 115 116 ENDBRANCH 114 115 ENDBRANCH 27 114 BRANCH 11 121 ATOM 121 C LIG 1 -0.035 -6.871 0.449 0.00 0.00 +0.067 C BRANCH 121 122 ATOM 122 C LIG 1 0.633 -7.755 1.487 0.00 0.00 -0.045 A ATOM 123 C LIG 1 1.946 -8.210 1.291 0.00 0.00 +0.007 A ATOM 124 C LIG 1 2.580 -8.988 2.262 0.00 0.00 +0.045 A ATOM 125 C LIG 1 1.911 -9.321 3.425 0.00 0.00 +0.117 A ATOM 126 C LIG 1 0.595 -8.921 3.625 0.00 0.00 +0.045 A ATOM 127 C LIG 1 -0.043 -8.146 2.653 0.00 0.00 +0.007 A BRANCH 125 128 ATOM 128 O LIG 1 2.570 -10.071 4.352 0.00 0.00 -0.507 OA ATOM 129 H LIG 1 1.924 -10.402 4.998 0.00 0.00 +0.292 HD ENDBRANCH 125 128 ENDBRANCH 121 122 ENDBRANCH 11 121 BRANCH 6 130 ATOM 130 C LIG 1 3.133 -4.774 -0.478 0.00 0.00 +0.086 C BRANCH 130 131 ATOM 131 C LIG 1 4.530 -4.543 -0.006 0.00 0.00 +0.038 A ATOM 132 N LIG 1 4.947 -4.748 1.289 0.00 0.00 -0.348 N ATOM 133 H LIG 1 4.378 -5.046 2.071 0.00 0.00 +0.166 HD ATOM 134 C LIG 1 6.275 -4.427 1.347 0.00 0.00 +0.196 A ATOM 135 N LIG 1 6.714 -3.989 0.192 0.00 0.00 -0.244 NA ATOM 136 C LIG 1 5.651 -4.091 -0.664 0.00 0.00 +0.133 A ENDBRANCH 130 131 ENDBRANCH 6 130 TORSDOF 30