REMARK Name = BDB064804 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.227 0.048 -0.663 0.00 0.00 +0.168 C ATOM 2 C LIG 1 -3.154 1.375 -1.472 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -3.660 1.413 -2.605 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -2.515 2.491 -1.033 0.00 0.00 -0.314 N ATOM 5 H LIG 1 -2.584 3.231 -1.732 0.00 0.00 +0.149 HD ATOM 6 C LIG 1 -2.280 2.919 0.334 0.00 0.00 +0.104 C ATOM 7 C LIG 1 -1.847 4.376 0.429 0.00 0.00 +0.019 C ATOM 8 C LIG 1 -0.332 4.580 0.417 0.00 0.00 +0.003 C ATOM 9 C LIG 1 0.349 4.134 -0.875 0.00 0.00 +0.028 C ATOM 10 C LIG 1 1.857 4.433 -0.841 0.00 0.00 +0.138 C ATOM 11 C LIG 1 2.563 3.848 -2.083 0.00 0.00 +0.230 C ATOM 12 O LIG 1 2.057 3.916 -3.208 0.00 0.00 -0.274 OA ATOM 13 N LIG 1 3.830 3.351 -1.998 0.00 0.00 -0.303 N ATOM 14 H LIG 1 4.122 2.970 -2.889 0.00 0.00 +0.149 HD ATOM 15 C LIG 1 4.694 3.044 -0.839 0.00 0.00 +0.159 C ATOM 16 C LIG 1 4.130 1.823 -0.054 0.00 0.00 +0.234 C ATOM 17 O LIG 1 2.947 1.487 -0.162 0.00 0.00 -0.274 OA ATOM 18 N LIG 1 4.943 1.029 0.715 0.00 0.00 -0.302 N ATOM 19 H LIG 1 4.392 0.266 1.131 0.00 0.00 +0.150 HD ATOM 20 C LIG 1 6.121 1.446 1.479 0.00 0.00 +0.169 C ATOM 21 C LIG 1 7.367 1.739 0.634 0.00 0.00 +0.234 C ATOM 22 O LIG 1 8.266 2.445 1.117 0.00 0.00 -0.274 OA ATOM 23 N LIG 1 7.573 1.154 -0.581 0.00 0.00 -0.302 N ATOM 24 H LIG 1 8.446 1.500 -0.991 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 7.287 -0.239 -0.927 0.00 0.00 +0.159 C ATOM 26 C LIG 1 8.561 -1.064 -0.644 0.00 0.00 +0.234 C ATOM 27 O LIG 1 9.674 -0.536 -0.561 0.00 0.00 -0.274 OA ATOM 28 N LIG 1 8.491 -2.423 -0.550 0.00 0.00 -0.302 N ATOM 29 H LIG 1 9.380 -2.769 -0.192 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 7.301 -3.235 -0.260 0.00 0.00 +0.159 C ATOM 31 C LIG 1 7.009 -3.162 1.253 0.00 0.00 +0.234 C ATOM 32 O LIG 1 7.896 -2.875 2.065 0.00 0.00 -0.274 OA ATOM 33 N LIG 1 5.782 -3.498 1.723 0.00 0.00 -0.300 N ATOM 34 H LIG 1 5.683 -3.364 2.720 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 4.542 -3.796 0.981 0.00 0.00 +0.187 C ATOM 36 C LIG 1 3.567 -2.583 1.057 0.00 0.00 +0.236 C ATOM 37 O LIG 1 3.940 -1.468 1.427 0.00 0.00 -0.274 OA ATOM 38 N LIG 1 2.304 -2.841 0.593 0.00 0.00 -0.305 N ATOM 39 H LIG 1 2.138 -3.757 0.173 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 1.232 -1.861 0.509 0.00 0.00 +0.200 C ATOM 41 C LIG 1 0.358 -2.241 -0.684 0.00 0.00 +0.231 C ATOM 42 O LIG 1 0.844 -2.462 -1.800 0.00 0.00 -0.274 OA ATOM 43 N LIG 1 -0.990 -2.384 -0.590 0.00 0.00 -0.303 N ATOM 44 H LIG 1 -1.378 -2.643 -1.489 0.00 0.00 +0.149 HD ATOM 45 C LIG 1 -1.886 -2.439 0.562 0.00 0.00 +0.159 C ATOM 46 C LIG 1 -2.064 -1.098 1.309 0.00 0.00 +0.234 C ATOM 47 O LIG 1 -1.782 -0.985 2.502 0.00 0.00 -0.274 OA ATOM 48 N LIG 1 -2.618 -0.029 0.665 0.00 0.00 -0.302 N ATOM 49 H LIG 1 -2.896 0.691 1.325 0.00 0.00 +0.150 HD ENDROOT BRANCH 10 50 ATOM 50 N LIG 1 2.071 5.899 -0.845 0.00 0.00 -0.320 NA ATOM 51 H LIG 1 3.066 6.089 -0.904 0.00 0.00 +0.119 HD ATOM 52 H LIG 1 1.689 6.275 -1.714 0.00 0.00 +0.119 HD ENDBRANCH 10 50 BRANCH 35 53 ATOM 53 C LIG 1 3.922 -5.130 1.440 0.00 0.00 +0.141 C ATOM 54 C LIG 1 3.256 -5.074 2.813 0.00 0.00 +0.040 C BRANCH 53 55 ATOM 55 O LIG 1 3.028 -5.580 0.418 0.00 0.00 -0.390 OA ATOM 56 H LIG 1 2.161 -5.824 0.827 0.00 0.00 +0.210 HD ENDBRANCH 53 55 ENDBRANCH 35 53 BRANCH 25 57 ATOM 57 C LIG 1 6.830 -0.344 -2.388 0.00 0.00 +0.043 C BRANCH 57 58 ATOM 58 C LIG 1 7.917 -0.418 -3.474 0.00 0.00 +0.123 C BRANCH 58 59 ATOM 59 C LIG 1 8.770 0.813 -3.607 0.00 0.00 +0.305 C ATOM 60 O LIG 1 8.725 1.823 -2.932 0.00 0.00 -0.251 OA BRANCH 59 61 ATOM 61 O LIG 1 9.654 0.690 -4.620 0.00 0.00 -0.481 OA ATOM 62 H LIG 1 10.140 1.544 -4.627 0.00 0.00 +0.295 HD ENDBRANCH 59 61 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 25 57 BRANCH 45 63 ATOM 63 C LIG 1 -1.623 -3.604 1.531 0.00 0.00 +0.043 C BRANCH 63 64 ATOM 64 C LIG 1 -1.858 -4.978 0.889 0.00 0.00 +0.123 C BRANCH 64 65 ATOM 65 C LIG 1 -0.575 -5.711 0.588 0.00 0.00 +0.305 C ATOM 66 O LIG 1 0.517 -5.421 1.038 0.00 0.00 -0.251 OA BRANCH 65 67 ATOM 67 O LIG 1 -0.756 -6.786 -0.206 0.00 0.00 -0.481 OA ATOM 68 H LIG 1 -1.677 -6.947 -0.478 0.00 0.00 +0.295 HD ENDBRANCH 65 67 ENDBRANCH 64 65 ENDBRANCH 63 64 ENDBRANCH 45 63 BRANCH 30 69 ATOM 69 C LIG 1 7.525 -4.682 -0.726 0.00 0.00 +0.043 C BRANCH 69 70 ATOM 70 C LIG 1 8.570 -5.472 0.077 0.00 0.00 +0.123 C BRANCH 70 71 ATOM 71 C LIG 1 7.969 -6.138 1.290 0.00 0.00 +0.305 C ATOM 72 O LIG 1 7.049 -6.945 1.224 0.00 0.00 -0.251 OA BRANCH 71 73 ATOM 73 O LIG 1 8.494 -5.750 2.470 0.00 0.00 -0.481 OA ATOM 74 H LIG 1 9.097 -4.978 2.431 0.00 0.00 +0.295 HD ENDBRANCH 71 73 ENDBRANCH 70 71 ENDBRANCH 69 70 ENDBRANCH 30 69 BRANCH 20 75 ATOM 75 C LIG 1 6.579 0.427 2.526 0.00 0.00 +0.152 C BRANCH 75 76 ATOM 76 C LIG 1 6.973 1.155 3.792 0.00 0.00 +0.307 C ATOM 77 O LIG 1 6.282 1.149 4.803 0.00 0.00 -0.251 OA BRANCH 76 78 ATOM 78 O LIG 1 8.132 1.850 3.721 0.00 0.00 -0.481 OA ATOM 79 H LIG 1 8.549 1.923 2.829 0.00 0.00 +0.295 HD ENDBRANCH 76 78 ENDBRANCH 75 76 ENDBRANCH 20 75 BRANCH 15 80 ATOM 80 C LIG 1 5.089 4.277 -0.013 0.00 0.00 +0.034 C BRANCH 80 81 ATOM 81 C LIG 1 5.742 5.410 -0.840 0.00 0.00 -0.015 C ATOM 82 C LIG 1 7.084 5.000 -1.453 0.00 0.00 +0.007 C ATOM 83 C LIG 1 5.946 6.628 0.061 0.00 0.00 +0.007 C ENDBRANCH 80 81 ENDBRANCH 15 80 BRANCH 1 84 ATOM 84 C LIG 1 -4.685 -0.445 -0.651 0.00 0.00 +0.127 C BRANCH 84 87 ATOM 85 N LIG 1 -6.928 0.175 -0.010 0.00 0.00 -0.304 N ATOM 86 H LIG 1 -7.242 -0.524 -0.674 0.00 0.00 +0.149 HD ATOM 87 C LIG 1 -5.596 0.462 0.140 0.00 0.00 +0.216 C ATOM 88 O LIG 1 -5.181 1.344 0.885 0.00 0.00 -0.276 OA BRANCH 85 89 ATOM 89 C LIG 1 -7.968 0.984 0.615 0.00 0.00 +0.163 C BRANCH 89 92 ATOM 90 N LIG 1 -10.233 0.686 1.536 0.00 0.00 -0.302 N ATOM 91 H LIG 1 -9.920 1.452 2.119 0.00 0.00 +0.150 HD ATOM 92 C LIG 1 -9.230 0.108 0.777 0.00 0.00 +0.234 C ATOM 93 O LIG 1 -9.311 -1.020 0.295 0.00 0.00 -0.274 OA BRANCH 90 94 ATOM 94 C LIG 1 -11.311 -0.100 2.154 0.00 0.00 +0.159 C BRANCH 94 95 ATOM 95 C LIG 1 -10.694 -0.818 3.386 0.00 0.00 +0.231 C ATOM 96 O LIG 1 -9.592 -0.519 3.852 0.00 0.00 -0.274 OA ATOM 97 N LIG 1 -11.470 -1.721 4.050 0.00 0.00 -0.328 N ATOM 98 H LIG 1 -11.027 -2.207 4.820 0.00 0.00 +0.145 HD ATOM 99 H LIG 1 -12.296 -2.133 3.642 0.00 0.00 +0.145 HD ENDBRANCH 94 95 BRANCH 94 100 ATOM 100 C LIG 1 -12.094 -1.031 1.213 0.00 0.00 +0.034 C BRANCH 100 102 ATOM 101 C LIG 1 -13.435 -1.405 -0.880 0.00 0.00 +0.007 C ATOM 102 C LIG 1 -12.633 -0.380 -0.075 0.00 0.00 -0.015 C ATOM 103 C LIG 1 -13.509 0.847 0.198 0.00 0.00 +0.007 C ENDBRANCH 100 102 ENDBRANCH 94 100 ENDBRANCH 90 94 ENDBRANCH 89 92 BRANCH 89 104 ATOM 104 C LIG 1 -8.231 2.305 -0.134 0.00 0.00 +0.067 C BRANCH 104 105 ATOM 105 C LIG 1 -8.607 2.130 -1.591 0.00 0.00 -0.045 A ATOM 106 C LIG 1 -9.946 1.978 -1.974 0.00 0.00 +0.004 A ATOM 107 C LIG 1 -10.279 1.764 -3.314 0.00 0.00 +0.000 A ATOM 108 C LIG 1 -9.282 1.718 -4.284 0.00 0.00 +0.000 A ATOM 109 C LIG 1 -7.949 1.888 -3.920 0.00 0.00 +0.000 A ATOM 110 C LIG 1 -7.614 2.099 -2.581 0.00 0.00 +0.004 A ENDBRANCH 104 105 ENDBRANCH 89 104 ENDBRANCH 85 89 ENDBRANCH 84 87 ENDBRANCH 1 84 TORSDOF 30