REMARK Name = BDB061477 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.692 -1.383 0.425 0.00 0.00 +0.163 C ATOM 2 C LIG 1 -1.021 -1.873 -0.880 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -1.129 -1.198 -1.913 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -0.388 -3.084 -0.980 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -0.052 -3.267 -1.926 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -0.536 -4.272 -0.139 0.00 0.00 +0.159 C ATOM 7 C LIG 1 0.833 -4.755 0.411 0.00 0.00 +0.237 C ATOM 8 O LIG 1 1.127 -4.622 1.602 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 1.702 -5.341 -0.501 0.00 0.00 -0.288 N ATOM 10 C LIG 1 2.746 -4.453 -1.048 0.00 0.00 +0.162 C ATOM 11 C LIG 1 4.006 -5.323 -1.203 0.00 0.00 +0.033 C ATOM 12 C LIG 1 3.502 -6.749 -1.032 0.00 0.00 +0.021 C ATOM 13 C LIG 1 2.358 -3.795 -2.380 0.00 0.00 +0.234 C ATOM 14 O LIG 1 1.318 -4.082 -2.981 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 3.192 -2.857 -2.925 0.00 0.00 -0.302 N ATOM 16 H LIG 1 2.752 -2.397 -3.717 0.00 0.00 +0.150 HD ATOM 17 C LIG 1 4.219 -2.054 -2.230 0.00 0.00 +0.159 C ATOM 18 C LIG 1 3.520 -0.772 -1.730 0.00 0.00 +0.234 C ATOM 19 O LIG 1 2.584 -0.270 -2.361 0.00 0.00 -0.274 OA ATOM 20 N LIG 1 3.946 -0.092 -0.634 0.00 0.00 -0.302 N ATOM 21 H LIG 1 3.324 0.691 -0.457 0.00 0.00 +0.150 HD ATOM 22 C LIG 1 4.883 -0.422 0.454 0.00 0.00 +0.169 C ATOM 23 C LIG 1 6.323 -0.569 -0.083 0.00 0.00 +0.234 C ATOM 24 O LIG 1 6.799 -1.676 -0.329 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 7.031 0.556 -0.394 0.00 0.00 -0.302 N ATOM 26 H LIG 1 7.917 0.391 -0.873 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 6.640 1.960 -0.243 0.00 0.00 +0.159 C ATOM 28 C LIG 1 7.347 2.788 -1.332 0.00 0.00 +0.234 C ATOM 29 O LIG 1 8.348 2.350 -1.906 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 6.891 4.041 -1.620 0.00 0.00 -0.305 N ATOM 31 H LIG 1 7.370 4.455 -2.415 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 5.579 4.621 -1.326 0.00 0.00 +0.200 C ATOM 33 C LIG 1 4.788 4.789 -2.625 0.00 0.00 +0.231 C ATOM 34 O LIG 1 5.350 4.904 -3.715 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 3.427 4.866 -2.585 0.00 0.00 -0.305 N ATOM 36 H LIG 1 3.029 5.066 -3.496 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 2.543 4.992 -1.427 0.00 0.00 +0.200 C ATOM 38 C LIG 1 2.612 6.410 -0.846 0.00 0.00 +0.231 C ATOM 39 O LIG 1 3.705 6.929 -0.584 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 1.485 7.126 -0.603 0.00 0.00 -0.302 N ATOM 41 H LIG 1 1.673 8.078 -0.293 0.00 0.00 +0.150 HD ATOM 42 C LIG 1 0.067 6.786 -0.758 0.00 0.00 +0.168 C ATOM 43 C LIG 1 -0.568 6.285 0.550 0.00 0.00 +0.101 C ATOM 44 S LIG 1 -0.141 4.544 0.901 0.00 0.00 -0.149 S ATOM 45 C LIG 1 -1.355 4.216 2.233 0.00 0.00 +0.164 C ATOM 46 C LIG 1 -1.849 2.779 2.125 0.00 0.00 +0.223 C ATOM 47 O LIG 1 -1.083 1.825 2.315 0.00 0.00 -0.275 OA ATOM 48 N LIG 1 -3.136 2.490 1.792 0.00 0.00 -0.303 N ATOM 49 H LIG 1 -3.309 1.488 1.759 0.00 0.00 +0.149 HD ATOM 50 C LIG 1 -4.348 3.326 1.755 0.00 0.00 +0.163 C ATOM 51 C LIG 1 -4.281 4.265 0.534 0.00 0.00 +0.234 C ATOM 52 O LIG 1 -3.953 5.449 0.619 0.00 0.00 -0.274 OA ATOM 53 N LIG 1 -4.523 3.762 -0.710 0.00 0.00 -0.302 N ATOM 54 H LIG 1 -4.263 4.398 -1.453 0.00 0.00 +0.150 HD ATOM 55 C LIG 1 -4.823 2.387 -1.130 0.00 0.00 +0.159 C ATOM 56 C LIG 1 -3.527 1.733 -1.671 0.00 0.00 +0.234 C ATOM 57 O LIG 1 -2.586 2.415 -2.094 0.00 0.00 -0.274 OA ATOM 58 N LIG 1 -3.452 0.367 -1.753 0.00 0.00 -0.302 N ATOM 59 H LIG 1 -2.540 0.020 -2.070 0.00 0.00 +0.150 HD ATOM 60 C LIG 1 -4.400 -0.620 -1.243 0.00 0.00 +0.159 C ATOM 61 C LIG 1 -4.109 -1.041 0.216 0.00 0.00 +0.234 C ATOM 62 O LIG 1 -4.806 -0.609 1.142 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 2.350 -6.571 -0.072 0.00 0.00 +0.109 C ATOM 64 N LIG 1 -3.066 -1.908 0.464 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -3.276 -2.412 1.340 0.00 0.00 +0.150 HD ENDROOT BRANCH 42 66 ATOM 66 C LIG 1 -0.680 8.058 -1.199 0.00 0.00 +0.232 C ATOM 67 O LIG 1 -0.222 9.191 -1.102 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 -1.932 7.868 -1.713 0.00 0.00 -0.328 N ATOM 69 H LIG 1 -2.459 8.694 -1.968 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 -2.427 6.985 -1.695 0.00 0.00 +0.145 HD ENDBRANCH 42 66 BRANCH 1 71 ATOM 71 C LIG 1 -0.813 -1.552 1.698 0.00 0.00 +0.067 C BRANCH 71 75 ATOM 72 C LIG 1 -2.789 -2.450 5.455 0.00 0.00 +0.120 A ATOM 73 C LIG 1 -1.764 -3.268 4.981 0.00 0.00 +0.046 A ATOM 74 C LIG 1 -1.125 -2.977 3.768 0.00 0.00 +0.007 A ATOM 75 C LIG 1 -1.500 -1.860 3.011 0.00 0.00 -0.045 A ATOM 76 C LIG 1 -2.494 -1.022 3.525 0.00 0.00 +0.007 A ATOM 77 C LIG 1 -3.143 -1.318 4.721 0.00 0.00 +0.046 A BRANCH 72 79 ATOM 78 C LIG 1 -3.224 -3.813 7.351 0.00 0.00 +0.277 C ATOM 79 O LIG 1 -3.514 -2.644 6.597 0.00 0.00 -0.495 OA ENDBRANCH 72 79 ENDBRANCH 71 75 ENDBRANCH 1 71 BRANCH 60 80 ATOM 80 C LIG 1 -4.544 -1.847 -2.160 0.00 0.00 +0.033 C BRANCH 80 81 ATOM 81 C LIG 1 -5.131 -1.476 -3.529 0.00 0.00 +0.023 C BRANCH 81 82 ATOM 82 C LIG 1 -5.547 -2.698 -4.351 0.00 0.00 +0.115 C BRANCH 82 83 ATOM 83 N LIG 1 -6.743 -3.311 -3.784 0.00 0.00 -0.356 N ATOM 84 H LIG 1 -6.561 -4.162 -3.266 0.00 0.00 +0.162 HD BRANCH 83 85 ATOM 85 C LIG 1 -7.996 -3.181 -4.267 0.00 0.00 +0.188 C ATOM 86 N LIG 1 -8.953 -4.006 -4.035 0.00 0.00 -0.269 NA ATOM 87 H LIG 1 -8.602 -4.773 -3.456 0.00 0.00 +0.190 HD BRANCH 85 88 ATOM 88 N LIG 1 -8.253 -2.093 -5.011 0.00 0.00 -0.370 N ATOM 89 H LIG 1 -7.937 -1.240 -4.572 0.00 0.00 +0.159 HD ATOM 90 H LIG 1 -9.253 -2.042 -5.187 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 -1.283 -5.380 -0.897 0.00 0.00 +0.033 C BRANCH 91 92 ATOM 92 C LIG 1 -1.637 -6.624 -0.068 0.00 0.00 +0.023 C BRANCH 92 93 ATOM 93 C LIG 1 -2.244 -6.369 1.312 0.00 0.00 +0.115 C BRANCH 93 94 ATOM 94 N LIG 1 -3.461 -5.584 1.211 0.00 0.00 -0.356 N ATOM 95 H LIG 1 -3.451 -4.910 0.454 0.00 0.00 +0.162 HD BRANCH 94 96 ATOM 96 C LIG 1 -4.003 -4.971 2.289 0.00 0.00 +0.188 C ATOM 97 N LIG 1 -4.411 -3.756 2.175 0.00 0.00 -0.269 NA ATOM 98 H LIG 1 -4.754 -3.428 3.084 0.00 0.00 +0.190 HD BRANCH 96 99 ATOM 99 N LIG 1 -4.064 -5.692 3.420 0.00 0.00 -0.370 N ATOM 100 H LIG 1 -4.286 -6.667 3.244 0.00 0.00 +0.159 HD ATOM 101 H LIG 1 -4.671 -5.305 4.132 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 -5.903 2.414 -2.227 0.00 0.00 +0.034 C BRANCH 102 103 ATOM 103 C LIG 1 -7.349 2.395 -1.684 0.00 0.00 -0.015 C ATOM 104 C LIG 1 -8.341 2.342 -2.849 0.00 0.00 +0.007 C ATOM 105 C LIG 1 -7.679 3.586 -0.785 0.00 0.00 +0.007 C ENDBRANCH 102 103 ENDBRANCH 55 102 BRANCH 50 106 ATOM 106 C LIG 1 -4.643 4.042 3.082 0.00 0.00 +0.067 C BRANCH 106 107 ATOM 107 C LIG 1 -6.125 4.313 3.239 0.00 0.00 -0.045 A ATOM 108 C LIG 1 -6.965 3.344 3.813 0.00 0.00 +0.007 A ATOM 109 C LIG 1 -8.337 3.573 3.901 0.00 0.00 +0.045 A ATOM 110 C LIG 1 -8.873 4.764 3.422 0.00 0.00 +0.117 A ATOM 111 C LIG 1 -8.055 5.737 2.857 0.00 0.00 +0.045 A ATOM 112 C LIG 1 -6.682 5.508 2.763 0.00 0.00 +0.007 A BRANCH 110 113 ATOM 113 O LIG 1 -10.220 4.938 3.529 0.00 0.00 -0.507 OA ATOM 114 H LIG 1 -10.449 5.808 3.162 0.00 0.00 +0.292 HD ENDBRANCH 110 113 ENDBRANCH 106 107 ENDBRANCH 50 106 BRANCH 17 115 ATOM 115 C LIG 1 5.347 -1.696 -3.216 0.00 0.00 +0.032 C BRANCH 115 116 ATOM 116 C LIG 1 6.260 -2.897 -3.483 0.00 0.00 +0.003 C BRANCH 116 117 ATOM 117 C LIG 1 7.455 -2.520 -4.367 0.00 0.00 +0.015 C BRANCH 117 118 ATOM 118 C LIG 1 8.322 -3.748 -4.668 0.00 0.00 +0.077 C BRANCH 118 119 ATOM 119 N LIG 1 9.501 -3.386 -5.448 0.00 0.00 -0.330 NA ATOM 120 H LIG 1 9.207 -2.915 -6.309 0.00 0.00 +0.118 HD ATOM 121 H LIG 1 10.040 -2.693 -4.934 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 4.469 -1.628 1.294 0.00 0.00 +0.152 C BRANCH 122 123 ATOM 123 C LIG 1 5.287 -1.653 2.556 0.00 0.00 +0.307 C ATOM 124 O LIG 1 5.919 -0.714 3.025 0.00 0.00 -0.251 OA BRANCH 123 125 ATOM 125 O LIG 1 5.243 -2.847 3.178 0.00 0.00 -0.481 OA ATOM 126 H LIG 1 5.803 -2.733 3.976 0.00 0.00 +0.295 HD ENDBRANCH 123 125 ENDBRANCH 122 123 ENDBRANCH 22 122 BRANCH 27 127 ATOM 127 C LIG 1 6.916 2.497 1.170 0.00 0.00 +0.033 C BRANCH 127 128 ATOM 128 C LIG 1 8.379 2.769 1.554 0.00 0.00 +0.023 C BRANCH 128 129 ATOM 129 C LIG 1 9.299 1.547 1.489 0.00 0.00 +0.115 C BRANCH 129 130 ATOM 130 N LIG 1 10.540 1.788 2.201 0.00 0.00 -0.356 N ATOM 131 H LIG 1 11.165 2.432 1.732 0.00 0.00 +0.162 HD BRANCH 130 132 ATOM 132 C LIG 1 10.678 1.806 3.543 0.00 0.00 +0.188 C ATOM 133 N LIG 1 9.834 1.463 4.441 0.00 0.00 -0.269 NA ATOM 134 H LIG 1 8.975 1.141 3.995 0.00 0.00 +0.190 HD BRANCH 132 135 ATOM 135 N LIG 1 11.894 2.242 3.917 0.00 0.00 -0.370 N ATOM 136 H LIG 1 12.642 1.802 3.395 0.00 0.00 +0.159 HD ATOM 137 H LIG 1 12.009 2.076 4.913 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