REMARK Name = BDB061476 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.200 3.185 -0.043 0.00 0.00 +0.163 C ATOM 2 C LIG 1 -1.958 2.285 -0.046 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -2.072 1.072 0.171 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -0.750 2.737 -0.489 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -0.123 1.938 -0.483 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -0.035 4.001 -0.210 0.00 0.00 +0.159 C ATOM 7 C LIG 1 0.434 3.995 1.272 0.00 0.00 +0.237 C ATOM 8 O LIG 1 -0.286 3.506 2.148 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 1.650 4.566 1.591 0.00 0.00 -0.288 N ATOM 10 C LIG 1 2.498 5.404 0.728 0.00 0.00 +0.162 C ATOM 11 C LIG 1 3.341 6.222 1.711 0.00 0.00 +0.033 C ATOM 12 C LIG 1 3.391 5.362 2.969 0.00 0.00 +0.021 C ATOM 13 C LIG 1 3.405 4.615 -0.243 0.00 0.00 +0.234 C ATOM 14 O LIG 1 3.807 5.150 -1.273 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 3.758 3.350 0.174 0.00 0.00 -0.302 N ATOM 16 H LIG 1 3.530 3.159 1.143 0.00 0.00 +0.150 HD ATOM 17 C LIG 1 4.914 2.590 -0.336 0.00 0.00 +0.159 C ATOM 18 C LIG 1 6.188 3.003 0.441 0.00 0.00 +0.234 C ATOM 19 O LIG 1 6.204 3.995 1.175 0.00 0.00 -0.274 OA ATOM 20 N LIG 1 7.342 2.283 0.294 0.00 0.00 -0.302 N ATOM 21 H LIG 1 8.062 2.646 0.924 0.00 0.00 +0.150 HD ATOM 22 C LIG 1 7.509 0.850 -0.005 0.00 0.00 +0.169 C ATOM 23 C LIG 1 7.930 0.156 1.315 0.00 0.00 +0.234 C ATOM 24 O LIG 1 8.101 0.804 2.355 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 8.125 -1.187 1.390 0.00 0.00 -0.302 N ATOM 26 H LIG 1 8.225 -1.489 2.359 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 7.870 -2.259 0.429 0.00 0.00 +0.159 C ATOM 28 C LIG 1 7.043 -3.358 1.129 0.00 0.00 +0.234 C ATOM 29 O LIG 1 6.868 -3.350 2.349 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 6.532 -4.394 0.410 0.00 0.00 -0.305 N ATOM 31 H LIG 1 5.978 -5.019 0.987 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 6.406 -4.525 -1.031 0.00 0.00 +0.200 C ATOM 33 C LIG 1 4.941 -4.493 -1.453 0.00 0.00 +0.231 C ATOM 34 O LIG 1 4.423 -3.461 -1.884 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 4.188 -5.623 -1.293 0.00 0.00 -0.305 N ATOM 36 H LIG 1 3.303 -5.572 -1.807 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 4.713 -6.959 -1.000 0.00 0.00 +0.200 C ATOM 38 C LIG 1 3.606 -8.003 -0.876 0.00 0.00 +0.231 C ATOM 39 O LIG 1 3.797 -9.188 -1.143 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 2.419 -7.526 -0.345 0.00 0.00 -0.302 N ATOM 41 H LIG 1 2.388 -6.514 -0.250 0.00 0.00 +0.150 HD ATOM 42 C LIG 1 1.172 -8.081 -0.890 0.00 0.00 +0.168 C ATOM 43 C LIG 1 0.044 -8.101 0.147 0.00 0.00 +0.101 C ATOM 44 S LIG 1 -0.448 -6.440 0.759 0.00 0.00 -0.149 S ATOM 45 C LIG 1 -2.270 -6.666 0.817 0.00 0.00 +0.164 C ATOM 46 C LIG 1 -2.828 -6.547 -0.591 0.00 0.00 +0.223 C ATOM 47 O LIG 1 -2.571 -7.397 -1.456 0.00 0.00 -0.275 OA ATOM 48 N LIG 1 -3.551 -5.475 -1.014 0.00 0.00 -0.303 N ATOM 49 H LIG 1 -3.747 -5.608 -1.998 0.00 0.00 +0.149 HD ATOM 50 C LIG 1 -4.607 -4.708 -0.329 0.00 0.00 +0.163 C ATOM 51 C LIG 1 -4.235 -3.671 0.761 0.00 0.00 +0.234 C ATOM 52 O LIG 1 -3.260 -3.785 1.499 0.00 0.00 -0.274 OA ATOM 53 N LIG 1 -5.093 -2.615 0.977 0.00 0.00 -0.302 N ATOM 54 H LIG 1 -4.772 -2.072 1.779 0.00 0.00 +0.150 HD ATOM 55 C LIG 1 -5.629 -1.736 -0.081 0.00 0.00 +0.159 C ATOM 56 C LIG 1 -5.676 -0.288 0.466 0.00 0.00 +0.234 C ATOM 57 O LIG 1 -5.609 -0.071 1.680 0.00 0.00 -0.274 OA ATOM 58 N LIG 1 -5.883 0.772 -0.378 0.00 0.00 -0.302 N ATOM 59 H LIG 1 -5.987 1.634 0.142 0.00 0.00 +0.150 HD ATOM 60 C LIG 1 -5.383 0.916 -1.737 0.00 0.00 +0.159 C ATOM 61 C LIG 1 -4.080 1.741 -1.902 0.00 0.00 +0.234 C ATOM 62 O LIG 1 -3.309 1.504 -2.844 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 2.028 4.699 2.991 0.00 0.00 +0.109 C ATOM 64 N LIG 1 -3.951 2.985 -1.320 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -3.401 3.486 -2.007 0.00 0.00 +0.150 HD ENDROOT BRANCH 42 66 ATOM 66 C LIG 1 0.871 -7.243 -2.159 0.00 0.00 +0.232 C ATOM 67 O LIG 1 1.639 -6.370 -2.576 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 -0.252 -7.536 -2.871 0.00 0.00 -0.328 N ATOM 69 H LIG 1 -0.435 -6.879 -3.615 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 -1.100 -7.811 -2.371 0.00 0.00 +0.145 HD ENDBRANCH 42 66 BRANCH 1 71 ATOM 71 C LIG 1 -3.975 3.075 1.272 0.00 0.00 +0.067 C BRANCH 71 74 ATOM 72 C LIG 1 -5.547 6.206 2.815 0.00 0.00 +0.120 A ATOM 73 C LIG 1 -4.694 5.121 2.585 0.00 0.00 +0.049 A ATOM 74 C LIG 1 -4.921 4.239 1.510 0.00 0.00 -0.042 A ATOM 75 C LIG 1 -6.030 4.462 0.682 0.00 0.00 +0.004 A ATOM 76 C LIG 1 -6.889 5.537 0.914 0.00 0.00 +0.004 A ATOM 77 C LIG 1 -6.646 6.402 1.978 0.00 0.00 +0.045 A BRANCH 72 79 ATOM 78 C LIG 1 -4.250 7.068 4.611 0.00 0.00 +0.277 C ATOM 79 O LIG 1 -5.426 7.127 3.818 0.00 0.00 -0.495 OA ENDBRANCH 72 79 ENDBRANCH 71 74 ENDBRANCH 1 71 BRANCH 60 80 ATOM 80 C LIG 1 -6.429 1.608 -2.633 0.00 0.00 +0.033 C BRANCH 80 81 ATOM 81 C LIG 1 -7.622 0.708 -2.965 0.00 0.00 +0.023 C BRANCH 81 82 ATOM 82 C LIG 1 -8.569 1.323 -3.995 0.00 0.00 +0.115 C BRANCH 82 83 ATOM 83 N LIG 1 -9.130 2.576 -3.543 0.00 0.00 -0.356 N ATOM 84 H LIG 1 -8.511 3.375 -3.638 0.00 0.00 +0.162 HD BRANCH 83 85 ATOM 85 C LIG 1 -10.038 2.731 -2.558 0.00 0.00 +0.188 C ATOM 86 N LIG 1 -10.665 1.834 -1.897 0.00 0.00 -0.269 NA ATOM 87 H LIG 1 -10.374 0.908 -2.209 0.00 0.00 +0.190 HD BRANCH 85 88 ATOM 88 N LIG 1 -10.286 4.031 -2.317 0.00 0.00 -0.370 N ATOM 89 H LIG 1 -10.479 4.547 -3.168 0.00 0.00 +0.159 HD ATOM 90 H LIG 1 -11.078 4.103 -1.684 0.00 0.00 +0.159 HD ENDBRANCH 85 88 ENDBRANCH 83 85 ENDBRANCH 82 83 ENDBRANCH 81 82 ENDBRANCH 80 81 ENDBRANCH 60 80 BRANCH 6 91 ATOM 91 C LIG 1 -0.702 5.307 -0.680 0.00 0.00 +0.033 C BRANCH 91 92 ATOM 92 C LIG 1 -1.195 6.239 0.439 0.00 0.00 +0.023 C BRANCH 92 93 ATOM 93 C LIG 1 -2.018 7.415 -0.102 0.00 0.00 +0.115 C BRANCH 93 94 ATOM 94 N LIG 1 -2.170 8.412 0.942 0.00 0.00 -0.356 N ATOM 95 H LIG 1 -2.128 8.038 1.885 0.00 0.00 +0.162 HD BRANCH 94 96 ATOM 96 C LIG 1 -2.892 9.548 0.828 0.00 0.00 +0.188 C ATOM 97 N LIG 1 -3.328 10.219 1.833 0.00 0.00 -0.269 NA ATOM 98 H LIG 1 -3.049 9.758 2.700 0.00 0.00 +0.190 HD BRANCH 96 99 ATOM 99 N LIG 1 -3.150 9.993 -0.414 0.00 0.00 -0.370 N ATOM 100 H LIG 1 -2.342 10.007 -1.026 0.00 0.00 +0.159 HD ATOM 101 H LIG 1 -3.562 10.919 -0.351 0.00 0.00 +0.159 HD ENDBRANCH 96 99 ENDBRANCH 94 96 ENDBRANCH 93 94 ENDBRANCH 92 93 ENDBRANCH 91 92 ENDBRANCH 6 91 BRANCH 55 102 ATOM 102 C LIG 1 -6.998 -2.195 -0.620 0.00 0.00 +0.034 C BRANCH 102 103 ATOM 103 C LIG 1 -8.129 -2.443 0.410 0.00 0.00 -0.015 C ATOM 104 C LIG 1 -8.758 -1.153 0.944 0.00 0.00 +0.007 C ATOM 105 C LIG 1 -9.230 -3.287 -0.249 0.00 0.00 +0.007 C ENDBRANCH 102 103 ENDBRANCH 55 102 BRANCH 50 106 ATOM 106 C LIG 1 -5.835 -5.561 0.063 0.00 0.00 +0.067 C BRANCH 106 107 ATOM 107 C LIG 1 -5.632 -6.636 1.103 0.00 0.00 -0.045 A ATOM 108 C LIG 1 -5.596 -7.990 0.729 0.00 0.00 +0.007 A ATOM 109 C LIG 1 -5.422 -8.989 1.688 0.00 0.00 +0.045 A ATOM 110 C LIG 1 -5.291 -8.639 3.026 0.00 0.00 +0.117 A ATOM 111 C LIG 1 -5.332 -7.306 3.417 0.00 0.00 +0.045 A ATOM 112 C LIG 1 -5.506 -6.306 2.460 0.00 0.00 +0.007 A BRANCH 110 113 ATOM 113 O LIG 1 -5.119 -9.579 3.998 0.00 0.00 -0.507 OA ATOM 114 H LIG 1 -5.130 -10.459 3.586 0.00 0.00 +0.292 HD ENDBRANCH 110 113 ENDBRANCH 106 107 ENDBRANCH 50 106 BRANCH 17 115 ATOM 115 C LIG 1 5.072 2.577 -1.869 0.00 0.00 +0.032 C BRANCH 115 116 ATOM 116 C LIG 1 6.069 3.594 -2.448 0.00 0.00 +0.003 C BRANCH 116 117 ATOM 117 C LIG 1 5.942 3.774 -3.966 0.00 0.00 +0.015 C BRANCH 117 118 ATOM 118 C LIG 1 6.263 2.503 -4.750 0.00 0.00 +0.077 C BRANCH 118 119 ATOM 119 N LIG 1 6.218 2.746 -6.188 0.00 0.00 -0.330 NA ATOM 120 H LIG 1 5.274 3.032 -6.452 0.00 0.00 +0.118 HD ATOM 121 H LIG 1 6.820 3.538 -6.419 0.00 0.00 +0.118 HD ENDBRANCH 118 119 ENDBRANCH 117 118 ENDBRANCH 116 117 ENDBRANCH 115 116 ENDBRANCH 17 115 BRANCH 22 122 ATOM 122 C LIG 1 8.497 0.665 -1.157 0.00 0.00 +0.152 C BRANCH 122 123 ATOM 123 C LIG 1 9.917 0.976 -0.778 0.00 0.00 +0.307 C ATOM 124 O LIG 1 10.312 1.642 0.160 0.00 0.00 -0.251 OA BRANCH 123 125 ATOM 125 O LIG 1 10.792 0.441 -1.655 0.00 0.00 -0.481 OA ATOM 126 H LIG 1 11.668 0.750 -1.339 0.00 0.00 +0.295 HD ENDBRANCH 123 125 ENDBRANCH 122 123 ENDBRANCH 22 122 BRANCH 27 127 ATOM 127 C LIG 1 9.197 -2.795 -0.147 0.00 0.00 +0.033 C BRANCH 127 128 ATOM 128 C LIG 1 10.037 -3.718 0.745 0.00 0.00 +0.023 C BRANCH 128 129 ATOM 129 C LIG 1 10.606 -3.059 2.001 0.00 0.00 +0.115 C BRANCH 129 130 ATOM 130 N LIG 1 11.661 -3.906 2.538 0.00 0.00 -0.356 N ATOM 131 H LIG 1 11.394 -4.886 2.591 0.00 0.00 +0.162 HD BRANCH 130 132 ATOM 132 C LIG 1 12.362 -3.610 3.654 0.00 0.00 +0.188 C ATOM 133 N LIG 1 12.672 -4.546 4.472 0.00 0.00 -0.269 NA ATOM 134 H LIG 1 13.184 -4.152 5.262 0.00 0.00 +0.190 HD BRANCH 132 135 ATOM 135 N LIG 1 12.708 -2.321 3.817 0.00 0.00 -0.370 N ATOM 136 H LIG 1 13.424 -2.150 4.509 0.00 0.00 +0.159 HD ATOM 137 H LIG 1 12.930 -1.861 2.943 0.00 0.00 +0.159 HD ENDBRANCH 132 135 ENDBRANCH 130 132 ENDBRANCH 129 130 ENDBRANCH 128 129 ENDBRANCH 127 128 ENDBRANCH 27 127 TORSDOF 35