REMARK Name = BDB061533 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.475 -1.375 0.570 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -4.442 -0.575 1.400 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -3.932 -1.042 2.421 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -4.073 0.679 1.006 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -3.376 1.087 1.617 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -4.619 1.519 -0.065 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -3.492 2.265 -0.804 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -3.396 2.234 -2.028 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -2.683 3.052 -0.017 0.00 0.00 -0.303 N ATOM 10 H LIG 1 -2.863 3.151 0.976 0.00 0.00 +0.149 HD ATOM 11 C LIG 1 -1.796 4.054 -0.602 0.00 0.00 +0.156 C ATOM 12 C LIG 1 -2.608 5.267 -1.062 0.00 0.00 +0.038 C ATOM 13 C LIG 1 -0.799 4.495 0.482 0.00 0.00 +0.234 C ATOM 14 O LIG 1 -1.032 4.320 1.682 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 0.342 5.157 0.115 0.00 0.00 -0.302 N ATOM 16 H LIG 1 0.891 5.433 0.927 0.00 0.00 +0.150 HD ATOM 17 C LIG 1 1.187 4.753 -1.018 0.00 0.00 +0.159 C ATOM 18 C LIG 1 2.659 4.710 -0.533 0.00 0.00 +0.237 C ATOM 19 O LIG 1 3.038 5.485 0.353 0.00 0.00 -0.274 OA ATOM 20 N LIG 1 3.541 3.842 -1.138 0.00 0.00 -0.288 N ATOM 21 C LIG 1 3.232 2.815 -2.131 0.00 0.00 +0.162 C ATOM 22 C LIG 1 4.564 2.588 -2.861 0.00 0.00 +0.033 C ATOM 23 C LIG 1 5.615 2.951 -1.823 0.00 0.00 +0.021 C ATOM 24 C LIG 1 2.655 1.452 -1.671 0.00 0.00 +0.234 C ATOM 25 O LIG 1 1.958 0.808 -2.465 0.00 0.00 -0.274 OA ATOM 26 N LIG 1 3.035 0.799 -0.539 0.00 0.00 -0.300 N ATOM 27 H LIG 1 2.538 -0.083 -0.460 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 3.498 1.311 0.759 0.00 0.00 +0.187 C ATOM 29 C LIG 1 4.168 0.119 1.471 0.00 0.00 +0.236 C ATOM 30 O LIG 1 3.744 -1.033 1.349 0.00 0.00 -0.274 OA ATOM 31 N LIG 1 5.182 0.347 2.361 0.00 0.00 -0.302 N ATOM 32 H LIG 1 5.379 -0.516 2.861 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 6.427 1.057 1.994 0.00 0.00 +0.168 C ATOM 34 C LIG 1 7.549 0.331 2.771 0.00 0.00 +0.234 C ATOM 35 O LIG 1 8.135 0.857 3.720 0.00 0.00 -0.274 OA ATOM 36 N LIG 1 7.812 -0.972 2.478 0.00 0.00 -0.302 N ATOM 37 H LIG 1 8.480 -1.409 3.111 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 7.547 -1.745 1.251 0.00 0.00 +0.159 C ATOM 39 C LIG 1 7.139 -3.156 1.723 0.00 0.00 +0.234 C ATOM 40 O LIG 1 7.603 -3.645 2.756 0.00 0.00 -0.274 OA ATOM 41 N LIG 1 6.261 -3.913 1.005 0.00 0.00 -0.305 N ATOM 42 H LIG 1 6.135 -4.827 1.422 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 5.277 -3.506 0.005 0.00 0.00 +0.200 C ATOM 44 C LIG 1 5.386 -4.408 -1.223 0.00 0.00 +0.231 C ATOM 45 O LIG 1 6.232 -4.204 -2.093 0.00 0.00 -0.274 OA ATOM 46 N LIG 1 4.617 -5.524 -1.305 0.00 0.00 -0.305 N ATOM 47 H LIG 1 4.761 -6.088 -2.140 0.00 0.00 +0.149 HD ATOM 48 C LIG 1 3.498 -5.922 -0.468 0.00 0.00 +0.200 C ATOM 49 C LIG 1 3.096 -7.355 -0.828 0.00 0.00 +0.231 C ATOM 50 O LIG 1 3.658 -7.973 -1.732 0.00 0.00 -0.274 OA ATOM 51 N LIG 1 2.106 -7.952 -0.116 0.00 0.00 -0.302 N ATOM 52 H LIG 1 1.868 -8.888 -0.445 0.00 0.00 +0.150 HD ATOM 53 C LIG 1 1.133 -7.350 0.796 0.00 0.00 +0.168 C ATOM 54 C LIG 1 0.115 -6.388 0.150 0.00 0.00 +0.101 C ATOM 55 S LIG 1 -0.287 -6.758 -1.600 0.00 0.00 -0.149 S ATOM 56 C LIG 1 -2.091 -6.566 -1.558 0.00 0.00 +0.164 C ATOM 57 C LIG 1 -2.542 -5.143 -1.266 0.00 0.00 +0.223 C ATOM 58 O LIG 1 -1.895 -4.311 -0.641 0.00 0.00 -0.275 OA ATOM 59 N LIG 1 -3.823 -4.885 -1.737 0.00 0.00 -0.303 N ATOM 60 H LIG 1 -4.428 -5.700 -1.786 0.00 0.00 +0.149 HD ATOM 61 C LIG 1 -4.513 -3.664 -1.302 0.00 0.00 +0.163 C ATOM 62 C LIG 1 -4.968 -3.860 0.164 0.00 0.00 +0.234 C ATOM 63 O LIG 1 -4.966 -4.972 0.706 0.00 0.00 -0.274 OA ATOM 64 C LIG 1 4.971 4.103 -1.073 0.00 0.00 +0.109 C ATOM 65 N LIG 1 -5.420 -2.805 0.898 0.00 0.00 -0.302 N ATOM 66 H LIG 1 -5.502 -3.044 1.881 0.00 0.00 +0.150 HD ENDROOT BRANCH 53 67 ATOM 67 C LIG 1 0.387 -8.487 1.520 0.00 0.00 +0.232 C ATOM 68 O LIG 1 0.351 -9.642 1.105 0.00 0.00 -0.274 OA ATOM 69 N LIG 1 -0.264 -8.147 2.670 0.00 0.00 -0.328 N ATOM 70 H LIG 1 -0.754 -8.885 3.164 0.00 0.00 +0.145 HD ATOM 71 H LIG 1 -0.235 -7.231 3.097 0.00 0.00 +0.145 HD ENDBRANCH 53 67 BRANCH 28 72 ATOM 72 C LIG 1 2.321 1.750 1.674 0.00 0.00 +0.141 C ATOM 73 C LIG 1 2.759 2.716 2.775 0.00 0.00 +0.040 C BRANCH 72 74 ATOM 74 O LIG 1 1.286 2.382 0.920 0.00 0.00 -0.390 OA ATOM 75 H LIG 1 0.590 2.642 1.560 0.00 0.00 +0.210 HD ENDBRANCH 72 74 ENDBRANCH 28 72 BRANCH 38 76 ATOM 76 C LIG 1 8.829 -1.713 0.396 0.00 0.00 +0.041 C BRANCH 76 77 ATOM 77 C LIG 1 8.802 -2.556 -0.873 0.00 0.00 +0.098 C BRANCH 77 78 ATOM 78 C LIG 1 9.198 -3.999 -0.633 0.00 0.00 +0.211 C ATOM 79 O LIG 1 9.817 -4.383 0.349 0.00 0.00 -0.276 OA ATOM 80 N LIG 1 8.854 -4.861 -1.631 0.00 0.00 -0.329 N ATOM 81 H LIG 1 8.004 -4.661 -2.162 0.00 0.00 +0.145 HD ATOM 82 H LIG 1 8.998 -5.837 -1.415 0.00 0.00 +0.145 HD ENDBRANCH 77 78 ENDBRANCH 76 77 ENDBRANCH 38 76 BRANCH 61 83 ATOM 83 C LIG 1 -5.665 -3.302 -2.257 0.00 0.00 +0.067 C BRANCH 83 84 ATOM 84 C LIG 1 -6.605 -4.435 -2.602 0.00 0.00 -0.045 A ATOM 85 C LIG 1 -6.525 -5.059 -3.855 0.00 0.00 +0.007 A ATOM 86 C LIG 1 -7.386 -6.109 -4.184 0.00 0.00 +0.045 A ATOM 87 C LIG 1 -8.326 -6.535 -3.254 0.00 0.00 +0.117 A ATOM 88 C LIG 1 -8.422 -5.931 -2.008 0.00 0.00 +0.045 A ATOM 89 C LIG 1 -7.569 -4.876 -1.682 0.00 0.00 +0.007 A BRANCH 87 90 ATOM 90 O LIG 1 -9.182 -7.561 -3.532 0.00 0.00 -0.507 OA ATOM 91 H LIG 1 -9.054 -7.821 -4.458 0.00 0.00 +0.292 HD ENDBRANCH 87 90 ENDBRANCH 83 84 ENDBRANCH 61 83 BRANCH 33 92 ATOM 92 C LIG 1 6.412 2.530 2.403 0.00 0.00 +0.127 C BRANCH 92 93 ATOM 93 C LIG 1 7.578 3.236 1.755 0.00 0.00 +0.213 C ATOM 94 O LIG 1 7.972 2.974 0.622 0.00 0.00 -0.276 OA ATOM 95 N LIG 1 8.141 4.234 2.491 0.00 0.00 -0.329 N ATOM 96 H LIG 1 8.989 4.628 2.094 0.00 0.00 +0.145 HD ATOM 97 H LIG 1 8.146 4.152 3.500 0.00 0.00 +0.145 HD ENDBRANCH 92 93 ENDBRANCH 33 92 BRANCH 17 98 ATOM 98 C LIG 1 1.025 5.683 -2.231 0.00 0.00 +0.032 C BRANCH 98 99 ATOM 99 C LIG 1 1.543 7.127 -2.107 0.00 0.00 +0.003 C BRANCH 99 100 ATOM 100 C LIG 1 0.835 7.971 -1.043 0.00 0.00 +0.015 C BRANCH 100 101 ATOM 101 C LIG 1 1.194 9.461 -1.101 0.00 0.00 +0.077 C BRANCH 101 102 ATOM 102 N LIG 1 0.626 10.114 -2.275 0.00 0.00 -0.330 NA ATOM 103 H LIG 1 1.096 9.792 -3.118 0.00 0.00 +0.118 HD ATOM 104 H LIG 1 0.804 11.117 -2.220 0.00 0.00 +0.118 HD ENDBRANCH 101 102 ENDBRANCH 100 101 ENDBRANCH 99 100 ENDBRANCH 98 99 ENDBRANCH 17 98 BRANCH 6 105 ATOM 105 C LIG 1 -5.617 2.520 0.533 0.00 0.00 +0.033 C BRANCH 105 106 ATOM 106 C LIG 1 -6.358 3.358 -0.513 0.00 0.00 +0.023 C BRANCH 106 107 ATOM 107 C LIG 1 -7.487 4.201 0.094 0.00 0.00 +0.115 C BRANCH 107 108 ATOM 108 N LIG 1 -6.981 5.197 1.022 0.00 0.00 -0.356 N ATOM 109 H LIG 1 -6.251 5.784 0.637 0.00 0.00 +0.162 HD BRANCH 108 110 ATOM 110 C LIG 1 -6.840 4.947 2.345 0.00 0.00 +0.188 C ATOM 111 N LIG 1 -7.283 3.906 2.946 0.00 0.00 -0.269 NA ATOM 112 H LIG 1 -7.018 3.928 3.929 0.00 0.00 +0.190 HD BRANCH 110 113 ATOM 113 N LIG 1 -6.143 5.921 2.963 0.00 0.00 -0.370 N ATOM 114 H LIG 1 -6.421 6.848 2.663 0.00 0.00 +0.159 HD ATOM 115 H LIG 1 -6.146 5.861 3.971 0.00 0.00 +0.159 HD ENDBRANCH 110 113 ENDBRANCH 108 110 ENDBRANCH 107 108 ENDBRANCH 106 107 ENDBRANCH 105 106 ENDBRANCH 6 105 BRANCH 1 116 ATOM 116 C LIG 1 -6.924 -0.874 0.693 0.00 0.00 +0.034 C BRANCH 116 118 ATOM 117 C LIG 1 -8.850 0.101 1.970 0.00 0.00 +0.007 C ATOM 118 C LIG 1 -7.447 -0.509 2.101 0.00 0.00 -0.015 C ATOM 119 C LIG 1 -7.501 -1.690 3.071 0.00 0.00 +0.007 C ENDBRANCH 116 118 ENDBRANCH 1 116 TORSDOF 24