REMARK Name = BDB044660 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.139 -2.612 -2.711 0.00 0.00 +0.034 A ATOM 2 C LIG 1 -4.039 -2.627 -1.644 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -4.357 -3.832 -1.000 0.00 0.00 -0.025 A ATOM 4 C LIG 1 -5.348 -3.898 0.127 0.00 0.00 +0.144 C ATOM 5 N LIG 1 -4.853 -4.716 1.231 0.00 0.00 -0.284 N ATOM 6 C LIG 1 -4.361 -6.061 0.825 0.00 0.00 +0.167 C ATOM 7 C LIG 1 -4.194 -6.292 -0.699 0.00 0.00 +0.067 C ATOM 8 C LIG 1 -5.788 -4.790 2.280 0.00 0.00 +0.238 C ATOM 9 O LIG 1 -6.933 -5.201 2.062 0.00 0.00 -0.273 OA ATOM 10 C LIG 1 -3.785 -5.037 -1.431 0.00 0.00 -0.040 A ATOM 11 C LIG 1 -2.900 -5.035 -2.506 0.00 0.00 +0.006 A ATOM 12 C LIG 1 -2.576 -3.826 -3.134 0.00 0.00 +0.023 A ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 -3.147 -0.140 -3.111 0.00 0.00 +0.248 C ATOM 14 N LIG 1 -2.715 -1.432 -3.359 0.00 0.00 -0.281 N ATOM 15 H LIG 1 -1.964 -1.558 -4.027 0.00 0.00 +0.155 HD ATOM 16 O LIG 1 -4.189 0.178 -2.542 0.00 0.00 -0.270 OA BRANCH 13 20 ATOM 17 C LIG 1 -0.508 3.126 -4.016 0.00 0.00 +0.037 A ATOM 18 C LIG 1 -0.014 1.821 -4.074 0.00 0.00 +0.014 A ATOM 19 C LIG 1 -0.866 0.745 -3.817 0.00 0.00 +0.014 A ATOM 20 C LIG 1 -2.225 0.964 -3.550 0.00 0.00 +0.037 A ATOM 21 C LIG 1 -2.722 2.280 -3.578 0.00 0.00 +0.014 A ATOM 22 C LIG 1 -1.866 3.363 -3.805 0.00 0.00 +0.014 A BRANCH 17 25 ATOM 23 N LIG 1 1.092 4.698 -3.030 0.00 0.00 -0.307 N ATOM 24 H LIG 1 1.810 5.394 -3.246 0.00 0.00 +0.149 HD ATOM 25 C LIG 1 0.420 4.262 -4.150 0.00 0.00 +0.244 C ATOM 26 O LIG 1 0.571 4.784 -5.246 0.00 0.00 -0.270 OA BRANCH 23 31 ATOM 27 C LIG 1 3.850 5.237 0.627 0.00 0.00 +0.237 C ATOM 28 N LIG 1 2.967 4.689 -0.282 0.00 0.00 -0.287 N ATOM 29 C LIG 1 3.461 3.696 -1.222 0.00 0.00 +0.164 C ATOM 30 C LIG 1 2.197 2.962 -1.655 0.00 0.00 +0.055 C ATOM 31 C LIG 1 1.137 4.067 -1.709 0.00 0.00 +0.093 C ATOM 32 C LIG 1 1.582 5.039 -0.590 0.00 0.00 +0.131 C ATOM 33 O LIG 1 5.006 4.793 0.673 0.00 0.00 -0.274 OA BRANCH 29 34 ATOM 34 C LIG 1 4.145 4.351 -2.444 0.00 0.00 +0.234 C ATOM 35 N LIG 1 4.915 3.464 -3.175 0.00 0.00 -0.307 N ATOM 36 H LIG 1 5.348 2.759 -2.596 0.00 0.00 +0.149 HD ATOM 37 O LIG 1 3.930 5.514 -2.773 0.00 0.00 -0.274 OA BRANCH 35 38 ATOM 38 C LIG 1 5.733 3.879 -4.309 0.00 0.00 +0.103 C ATOM 39 C LIG 1 6.448 2.701 -4.975 0.00 0.00 -0.024 A ATOM 40 C LIG 1 7.216 2.997 -6.123 0.00 0.00 -0.042 A ATOM 41 C LIG 1 7.929 1.992 -6.784 0.00 0.00 +0.004 A ATOM 42 C LIG 1 7.858 0.677 -6.333 0.00 0.00 +0.000 A ATOM 43 C LIG 1 7.082 0.365 -5.219 0.00 0.00 +0.000 A ATOM 44 C LIG 1 7.219 4.418 -6.626 0.00 0.00 +0.035 C ATOM 45 C LIG 1 5.786 4.947 -6.668 0.00 0.00 +0.007 C ATOM 46 C LIG 1 6.383 1.368 -4.540 0.00 0.00 +0.006 A ATOM 47 C LIG 1 4.963 4.652 -5.400 0.00 0.00 +0.027 C ENDBRANCH 35 38 ENDBRANCH 29 34 BRANCH 27 48 ATOM 48 C LIG 1 3.385 6.253 1.712 0.00 0.00 +0.164 C BRANCH 48 50 ATOM 49 C LIG 1 2.603 8.320 0.590 0.00 0.00 +0.230 C ATOM 50 N LIG 1 2.321 7.141 1.256 0.00 0.00 -0.302 N ATOM 51 H LIG 1 1.401 7.128 1.689 0.00 0.00 +0.150 HD ATOM 52 O LIG 1 3.734 8.650 0.256 0.00 0.00 -0.274 OA BRANCH 49 53 ATOM 53 C LIG 1 1.328 9.149 0.290 0.00 0.00 +0.137 C ATOM 54 C LIG 1 1.702 10.599 -0.007 0.00 0.00 +0.034 C BRANCH 53 56 ATOM 55 C LIG 1 -0.951 9.448 1.123 0.00 0.00 +0.101 C ATOM 56 N LIG 1 0.402 9.010 1.448 0.00 0.00 -0.309 NA ATOM 57 H LIG 1 0.764 9.593 2.208 0.00 0.00 +0.122 HD ENDBRANCH 53 56 ENDBRANCH 49 53 ENDBRANCH 48 50 BRANCH 48 58 ATOM 58 C LIG 1 3.057 5.582 3.092 0.00 0.00 -0.011 C ATOM 59 C LIG 1 4.272 4.788 3.614 0.00 0.00 +0.013 C ATOM 60 C LIG 1 1.852 4.633 3.020 0.00 0.00 +0.013 C ATOM 61 C LIG 1 2.757 6.679 4.141 0.00 0.00 +0.013 C ENDBRANCH 48 58 ENDBRANCH 27 48 ENDBRANCH 23 31 ENDBRANCH 17 25 ENDBRANCH 13 20 ENDBRANCH 1 14 BRANCH 6 62 ATOM 62 C LIG 1 -3.048 -6.367 1.581 0.00 0.00 +0.234 C ATOM 63 N LIG 1 -1.924 -5.711 1.128 0.00 0.00 -0.307 N ATOM 64 H LIG 1 -1.969 -5.199 0.257 0.00 0.00 +0.149 HD ATOM 65 O LIG 1 -3.028 -7.104 2.566 0.00 0.00 -0.274 OA BRANCH 63 66 ATOM 66 C LIG 1 -0.604 -5.926 1.701 0.00 0.00 +0.103 C ATOM 67 C LIG 1 0.226 -6.987 0.999 0.00 0.00 -0.024 A ATOM 68 C LIG 1 1.602 -7.038 1.313 0.00 0.00 -0.042 A ATOM 69 C LIG 1 2.421 -8.023 0.747 0.00 0.00 +0.004 A ATOM 70 C LIG 1 1.881 -8.961 -0.131 0.00 0.00 +0.000 A ATOM 71 C LIG 1 0.522 -8.926 -0.436 0.00 0.00 +0.000 A ATOM 72 C LIG 1 2.149 -6.076 2.337 0.00 0.00 +0.035 C ATOM 73 C LIG 1 1.605 -4.662 2.150 0.00 0.00 +0.007 C ATOM 74 C LIG 1 -0.304 -7.949 0.130 0.00 0.00 +0.006 A ATOM 75 C LIG 1 0.157 -4.593 1.653 0.00 0.00 +0.027 C ENDBRANCH 63 66 ENDBRANCH 6 62 BRANCH 8 76 ATOM 76 C LIG 1 -5.381 -4.189 3.654 0.00 0.00 +0.175 C BRANCH 76 77 ATOM 77 N LIG 1 -3.930 -4.200 3.857 0.00 0.00 -0.302 N ATOM 78 H LIG 1 -3.359 -3.775 3.134 0.00 0.00 +0.150 HD ATOM 79 C LIG 1 -3.371 -4.560 5.070 0.00 0.00 +0.230 C ATOM 80 O LIG 1 -4.031 -5.061 5.978 0.00 0.00 -0.274 OA BRANCH 79 81 ATOM 81 C LIG 1 -1.871 -4.206 5.197 0.00 0.00 +0.137 C ATOM 82 C LIG 1 -1.284 -4.864 6.446 0.00 0.00 +0.034 C BRANCH 81 83 ATOM 83 N LIG 1 -1.755 -2.729 5.240 0.00 0.00 -0.309 NA ATOM 84 H LIG 1 -2.288 -2.318 4.475 0.00 0.00 +0.122 HD ATOM 85 C LIG 1 -0.384 -2.251 5.204 0.00 0.00 +0.101 C ENDBRANCH 81 83 ENDBRANCH 79 81 ENDBRANCH 76 77 BRANCH 76 86 ATOM 86 C LIG 1 -6.003 -2.763 3.936 0.00 0.00 +0.038 C ATOM 87 C LIG 1 -5.842 -2.406 5.429 0.00 0.00 +0.025 C ATOM 88 C LIG 1 -7.505 -2.756 3.594 0.00 0.00 +0.025 C BRANCH 86 89 ATOM 89 S LIG 1 -5.077 -1.469 2.941 0.00 0.00 -0.143 S BRANCH 89 90 ATOM 90 C LIG 1 -6.020 0.050 3.298 0.00 0.00 +0.165 C BRANCH 90 91 ATOM 91 C LIG 1 -5.174 1.065 4.048 0.00 0.00 +0.223 C ATOM 92 N LIG 1 -4.159 1.619 3.302 0.00 0.00 -0.315 N ATOM 93 H LIG 1 -3.930 1.192 2.406 0.00 0.00 +0.149 HD ATOM 94 O LIG 1 -5.432 1.399 5.201 0.00 0.00 -0.275 OA BRANCH 92 95 ATOM 95 C LIG 1 -3.292 2.669 3.800 0.00 0.00 +0.106 C BRANCH 95 96 ATOM 96 C LIG 1 -3.173 3.814 2.798 0.00 0.00 +0.040 C BRANCH 96 97 ATOM 97 C LIG 1 -1.987 3.700 1.836 0.00 0.00 +0.120 C BRANCH 97 98 ATOM 98 N LIG 1 -1.949 2.472 1.042 0.00 0.00 -0.343 N BRANCH 98 99 ATOM 99 C LIG 1 -2.962 2.006 0.254 0.00 0.00 +0.190 C ATOM 100 N LIG 1 -3.048 0.764 -0.069 0.00 0.00 -0.269 NA ATOM 101 H LIG 1 -3.856 0.612 -0.692 0.00 0.00 +0.190 HD BRANCH 99 102 ATOM 102 N LIG 1 -3.877 2.902 -0.159 0.00 0.00 -0.370 N ATOM 103 H LIG 1 -3.482 3.796 -0.415 0.00 0.00 +0.159 HD ATOM 104 H LIG 1 -4.496 2.555 -0.883 0.00 0.00 +0.159 HD ENDBRANCH 99 102 ENDBRANCH 98 99 BRANCH 98 105 ATOM 105 C LIG 1 -0.704 1.683 1.097 0.00 0.00 +0.120 C BRANCH 105 106 ATOM 106 C LIG 1 -0.804 0.510 2.071 0.00 0.00 +0.036 C BRANCH 106 107 ATOM 107 C LIG 1 -0.415 -0.838 1.456 0.00 0.00 +0.082 C BRANCH 107 108 ATOM 108 N LIG 1 1.029 -1.076 1.374 0.00 0.00 -0.316 NA ATOM 109 H LIG 1 1.510 -0.560 2.111 0.00 0.00 +0.122 HD BRANCH 108 110 ATOM 110 C LIG 1 1.634 -0.787 0.079 0.00 0.00 +0.081 C BRANCH 110 111 ATOM 111 C LIG 1 1.312 -1.839 -0.987 0.00 0.00 +0.016 C BRANCH 111 112 ATOM 112 C LIG 1 2.014 -1.512 -2.309 0.00 0.00 +0.016 C BRANCH 112 113 ATOM 113 C LIG 1 1.685 -2.550 -3.383 0.00 0.00 +0.081 C BRANCH 113 114 ATOM 114 N LIG 1 2.324 -2.176 -4.644 0.00 0.00 -0.316 NA ATOM 115 H LIG 1 1.994 -1.267 -4.965 0.00 0.00 +0.122 HD BRANCH 114 116 ATOM 116 C LIG 1 2.090 -3.185 -5.678 0.00 0.00 +0.082 C BRANCH 116 117 ATOM 117 C LIG 1 2.720 -2.780 -7.016 0.00 0.00 +0.030 C BRANCH 117 118 ATOM 118 C LIG 1 4.247 -2.710 -6.956 0.00 0.00 +0.079 C BRANCH 118 119 ATOM 119 N LIG 1 4.817 -2.449 -8.276 0.00 0.00 -0.330 NA ATOM 120 H LIG 1 4.539 -3.185 -8.925 0.00 0.00 +0.118 HD ATOM 121 H LIG 1 4.429 -1.585 -8.654 0.00 0.00 +0.118 HD ENDBRANCH 118 119 ENDBRANCH 117 118 ENDBRANCH 116 117 ENDBRANCH 114 116 ENDBRANCH 113 114 ENDBRANCH 112 113 ENDBRANCH 111 112 ENDBRANCH 110 111 ENDBRANCH 108 110 ENDBRANCH 107 108 ENDBRANCH 106 107 ENDBRANCH 105 106 ENDBRANCH 98 105 ENDBRANCH 97 98 ENDBRANCH 96 97 ENDBRANCH 95 96 ENDBRANCH 92 95 ENDBRANCH 90 91 ENDBRANCH 89 90 ENDBRANCH 86 89 ENDBRANCH 76 86 ENDBRANCH 8 76 TORSDOF 40