REMARK Name = BDB061486 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.024 1.135 2.025 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -4.922 0.179 2.546 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -4.468 0.356 3.688 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -4.403 -0.897 1.893 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -3.717 -1.304 2.514 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -5.005 -1.878 0.982 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -5.355 -1.279 -0.392 0.00 0.00 +0.237 C ATOM 8 O LIG 1 -6.531 -0.957 -0.616 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -4.357 -1.060 -1.328 0.00 0.00 -0.284 N ATOM 10 C LIG 1 -2.916 -1.421 -1.179 0.00 0.00 +0.167 C ATOM 11 C LIG 1 -2.143 -1.486 -2.522 0.00 0.00 +0.067 C ATOM 12 C LIG 1 -3.016 -1.941 -3.663 0.00 0.00 -0.040 A ATOM 13 C LIG 1 -4.327 -1.439 -3.707 0.00 0.00 -0.027 A ATOM 14 C LIG 1 -5.191 -1.838 -4.730 0.00 0.00 +0.005 A ATOM 15 C LIG 1 -4.736 -2.703 -5.722 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -3.425 -3.178 -5.693 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -2.560 -2.792 -4.668 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -2.215 -0.387 -0.279 0.00 0.00 +0.234 C ATOM 19 O LIG 1 -2.599 0.783 -0.238 0.00 0.00 -0.274 OA ATOM 20 N LIG 1 -1.133 -0.704 0.491 0.00 0.00 -0.302 N ATOM 21 H LIG 1 -0.774 0.151 0.917 0.00 0.00 +0.150 HD ATOM 22 C LIG 1 -0.133 -1.795 0.400 0.00 0.00 +0.159 C ATOM 23 C LIG 1 0.842 -1.372 -0.750 0.00 0.00 +0.237 C ATOM 24 O LIG 1 1.136 -0.163 -0.805 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 1.428 -2.206 -1.676 0.00 0.00 -0.288 N ATOM 26 C LIG 1 1.412 -3.667 -1.845 0.00 0.00 +0.162 C ATOM 27 C LIG 1 2.013 -3.899 -3.251 0.00 0.00 +0.033 C ATOM 28 C LIG 1 1.794 -2.590 -3.977 0.00 0.00 +0.021 C ATOM 29 C LIG 1 2.217 -4.604 -0.924 0.00 0.00 +0.234 C ATOM 30 O LIG 1 1.873 -5.789 -0.824 0.00 0.00 -0.274 OA ATOM 31 N LIG 1 3.400 -4.260 -0.357 0.00 0.00 -0.302 N ATOM 32 H LIG 1 3.888 -5.070 0.015 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 3.990 -2.972 0.006 0.00 0.00 +0.159 C ATOM 34 C LIG 1 5.484 -2.932 -0.390 0.00 0.00 +0.234 C ATOM 35 O LIG 1 6.040 -3.877 -0.943 0.00 0.00 -0.274 OA ATOM 36 N LIG 1 6.101 -1.737 -0.080 0.00 0.00 -0.302 N ATOM 37 H LIG 1 5.480 -0.961 0.102 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 7.444 -1.335 -0.529 0.00 0.00 +0.169 C ATOM 39 C LIG 1 7.266 -0.491 -1.804 0.00 0.00 +0.234 C ATOM 40 O LIG 1 7.328 -0.973 -2.934 0.00 0.00 -0.274 OA ATOM 41 N LIG 1 6.907 0.822 -1.690 0.00 0.00 -0.302 N ATOM 42 H LIG 1 6.795 1.288 -2.590 0.00 0.00 +0.150 HD ATOM 43 C LIG 1 6.790 1.690 -0.516 0.00 0.00 +0.159 C ATOM 44 C LIG 1 6.002 2.944 -0.942 0.00 0.00 +0.234 C ATOM 45 O LIG 1 5.905 3.280 -2.124 0.00 0.00 -0.274 OA ATOM 46 N LIG 1 5.447 3.750 0.006 0.00 0.00 -0.305 N ATOM 47 H LIG 1 5.041 4.588 -0.392 0.00 0.00 +0.149 HD ATOM 48 C LIG 1 5.067 3.398 1.366 0.00 0.00 +0.200 C ATOM 49 C LIG 1 5.081 4.618 2.285 0.00 0.00 +0.231 C ATOM 50 O LIG 1 5.953 4.761 3.140 0.00 0.00 -0.274 OA ATOM 51 N LIG 1 4.120 5.572 2.120 0.00 0.00 -0.305 N ATOM 52 H LIG 1 4.153 6.329 2.804 0.00 0.00 +0.149 HD ATOM 53 C LIG 1 2.928 5.517 1.291 0.00 0.00 +0.200 C ATOM 54 C LIG 1 2.133 6.816 1.434 0.00 0.00 +0.231 C ATOM 55 O LIG 1 2.217 7.505 2.449 0.00 0.00 -0.274 OA ATOM 56 N LIG 1 1.296 7.187 0.427 0.00 0.00 -0.302 N ATOM 57 H LIG 1 0.812 8.069 0.597 0.00 0.00 +0.150 HD ATOM 58 C LIG 1 1.135 6.631 -0.925 0.00 0.00 +0.168 C ATOM 59 C LIG 1 0.358 5.304 -0.944 0.00 0.00 +0.101 C ATOM 60 S LIG 1 -1.333 5.463 -0.281 0.00 0.00 -0.149 S ATOM 61 C LIG 1 -1.838 3.704 -0.282 0.00 0.00 +0.164 C ATOM 62 C LIG 1 -2.160 3.272 1.137 0.00 0.00 +0.223 C ATOM 63 O LIG 1 -1.264 2.860 1.883 0.00 0.00 -0.275 OA ATOM 64 N LIG 1 -3.429 3.356 1.632 0.00 0.00 -0.303 N ATOM 65 H LIG 1 -3.485 2.982 2.572 0.00 0.00 +0.149 HD ATOM 66 C LIG 1 -4.705 3.732 0.995 0.00 0.00 +0.163 C ATOM 67 C LIG 1 -5.221 2.599 0.078 0.00 0.00 +0.234 C ATOM 68 O LIG 1 -5.087 2.632 -1.149 0.00 0.00 -0.274 OA ATOM 69 C LIG 1 2.003 -1.578 -2.870 0.00 0.00 +0.109 C ATOM 70 C LIG 1 -4.746 -0.489 -2.616 0.00 0.00 +0.144 C ATOM 71 N LIG 1 -5.837 1.509 0.621 0.00 0.00 -0.302 N ATOM 72 H LIG 1 -6.188 0.866 -0.080 0.00 0.00 +0.150 HD ENDROOT BRANCH 58 73 ATOM 73 C LIG 1 0.501 7.726 -1.810 0.00 0.00 +0.232 C ATOM 74 O LIG 1 0.233 8.851 -1.388 0.00 0.00 -0.274 OA ATOM 75 N LIG 1 0.302 7.434 -3.128 0.00 0.00 -0.328 N ATOM 76 H LIG 1 0.193 6.491 -3.472 0.00 0.00 +0.145 HD ATOM 77 H LIG 1 -0.182 8.157 -3.650 0.00 0.00 +0.145 HD ENDBRANCH 58 73 BRANCH 43 78 ATOM 78 C LIG 1 8.145 2.096 0.083 0.00 0.00 +0.033 C BRANCH 78 79 ATOM 79 C LIG 1 9.133 2.700 -0.922 0.00 0.00 +0.023 C BRANCH 79 80 ATOM 80 C LIG 1 10.472 2.991 -0.237 0.00 0.00 +0.115 C BRANCH 80 81 ATOM 81 N LIG 1 11.410 3.560 -1.194 0.00 0.00 -0.356 N ATOM 82 H LIG 1 10.977 4.223 -1.825 0.00 0.00 +0.162 HD BRANCH 81 83 ATOM 83 C LIG 1 12.683 3.881 -0.872 0.00 0.00 +0.188 C ATOM 84 N LIG 1 13.358 4.808 -1.447 0.00 0.00 -0.269 NA ATOM 85 H LIG 1 12.790 5.246 -2.173 0.00 0.00 +0.190 HD BRANCH 83 86 ATOM 86 N LIG 1 13.256 3.160 0.108 0.00 0.00 -0.370 N ATOM 87 H LIG 1 14.245 3.383 0.163 0.00 0.00 +0.159 HD ATOM 88 H LIG 1 13.117 2.164 -0.004 0.00 0.00 +0.159 HD ENDBRANCH 83 86 ENDBRANCH 81 83 ENDBRANCH 80 81 ENDBRANCH 79 80 ENDBRANCH 78 79 ENDBRANCH 43 78 BRANCH 66 89 ATOM 89 C LIG 1 -4.708 5.099 0.287 0.00 0.00 +0.067 C BRANCH 89 90 ATOM 90 C LIG 1 -6.103 5.668 0.118 0.00 0.00 -0.045 A ATOM 91 C LIG 1 -6.668 6.461 1.124 0.00 0.00 +0.007 A ATOM 92 C LIG 1 -7.958 6.976 0.973 0.00 0.00 +0.045 A ATOM 93 C LIG 1 -8.682 6.695 -0.179 0.00 0.00 +0.117 A ATOM 94 C LIG 1 -8.137 5.912 -1.190 0.00 0.00 +0.045 A ATOM 95 C LIG 1 -6.847 5.401 -1.040 0.00 0.00 +0.007 A BRANCH 93 96 ATOM 96 O LIG 1 -9.938 7.215 -0.284 0.00 0.00 -0.507 OA ATOM 97 H LIG 1 -10.348 6.867 -1.090 0.00 0.00 +0.292 HD ENDBRANCH 93 96 ENDBRANCH 89 90 ENDBRANCH 66 89 BRANCH 38 98 ATOM 98 C LIG 1 8.449 -2.462 -0.763 0.00 0.00 +0.152 C BRANCH 98 99 ATOM 99 C LIG 1 9.831 -1.890 -0.885 0.00 0.00 +0.307 C ATOM 100 O LIG 1 10.180 -0.759 -0.584 0.00 0.00 -0.251 OA BRANCH 99 101 ATOM 101 O LIG 1 10.724 -2.787 -1.342 0.00 0.00 -0.481 OA ATOM 102 H LIG 1 11.568 -2.298 -1.415 0.00 0.00 +0.295 HD ENDBRANCH 99 101 ENDBRANCH 98 99 ENDBRANCH 38 98 BRANCH 33 103 ATOM 103 C LIG 1 3.764 -2.677 1.502 0.00 0.00 +0.032 C BRANCH 103 104 ATOM 104 C LIG 1 4.359 -3.738 2.444 0.00 0.00 +0.003 C BRANCH 104 105 ATOM 105 C LIG 1 3.905 -3.513 3.888 0.00 0.00 +0.015 C BRANCH 105 106 ATOM 106 C LIG 1 4.508 -4.503 4.890 0.00 0.00 +0.077 C BRANCH 106 107 ATOM 107 N LIG 1 4.152 -5.889 4.631 0.00 0.00 -0.330 NA ATOM 108 H LIG 1 4.533 -6.205 3.742 0.00 0.00 +0.118 HD ATOM 109 H LIG 1 3.140 -5.996 4.553 0.00 0.00 +0.118 HD ENDBRANCH 106 107 ENDBRANCH 105 106 ENDBRANCH 104 105 ENDBRANCH 103 104 ENDBRANCH 33 103 BRANCH 22 110 ATOM 110 C LIG 1 -0.783 -3.168 0.552 0.00 0.00 +0.033 C BRANCH 110 111 ATOM 111 C LIG 1 -0.015 -4.071 1.520 0.00 0.00 +0.023 C BRANCH 111 112 ATOM 112 C LIG 1 -0.508 -5.512 1.464 0.00 0.00 +0.115 C BRANCH 112 113 ATOM 113 N LIG 1 0.357 -6.330 2.295 0.00 0.00 -0.356 N ATOM 114 H LIG 1 0.149 -6.255 3.287 0.00 0.00 +0.162 HD BRANCH 113 115 ATOM 115 C LIG 1 0.662 -7.616 2.019 0.00 0.00 +0.188 C ATOM 116 N LIG 1 0.719 -8.464 2.981 0.00 0.00 -0.269 NA ATOM 117 H LIG 1 0.946 -9.384 2.601 0.00 0.00 +0.190 HD BRANCH 115 118 ATOM 118 N LIG 1 0.862 -7.916 0.729 0.00 0.00 -0.370 N ATOM 119 H LIG 1 1.296 -7.167 0.186 0.00 0.00 +0.159 HD ATOM 120 H LIG 1 1.313 -8.802 0.545 0.00 0.00 +0.159 HD ENDBRANCH 115 118 ENDBRANCH 113 115 ENDBRANCH 112 113 ENDBRANCH 111 112 ENDBRANCH 110 111 ENDBRANCH 22 110 BRANCH 6 121 ATOM 121 C LIG 1 -6.178 -2.622 1.651 0.00 0.00 +0.033 C BRANCH 121 122 ATOM 122 C LIG 1 -6.389 -4.070 1.176 0.00 0.00 +0.023 C BRANCH 122 123 ATOM 123 C LIG 1 -6.614 -4.287 -0.321 0.00 0.00 +0.115 C BRANCH 123 124 ATOM 124 N LIG 1 -7.734 -3.496 -0.816 0.00 0.00 -0.356 N ATOM 125 H LIG 1 -7.611 -2.502 -0.615 0.00 0.00 +0.162 HD BRANCH 124 126 ATOM 126 C LIG 1 -8.205 -3.663 -2.073 0.00 0.00 +0.188 C ATOM 127 N LIG 1 -8.521 -2.695 -2.856 0.00 0.00 -0.269 NA ATOM 128 H LIG 1 -8.336 -1.806 -2.382 0.00 0.00 +0.190 HD BRANCH 126 129 ATOM 129 N LIG 1 -8.370 -4.933 -2.480 0.00 0.00 -0.370 N ATOM 130 H LIG 1 -8.833 -5.497 -1.779 0.00 0.00 +0.159 HD ATOM 131 H LIG 1 -8.898 -4.942 -3.349 0.00 0.00 +0.159 HD ENDBRANCH 126 129 ENDBRANCH 124 126 ENDBRANCH 123 124 ENDBRANCH 122 123 ENDBRANCH 121 122 ENDBRANCH 6 121 BRANCH 1 132 ATOM 132 C LIG 1 -7.473 0.682 2.245 0.00 0.00 +0.034 C BRANCH 132 134 ATOM 133 C LIG 1 -7.614 1.362 4.704 0.00 0.00 +0.007 C ATOM 134 C LIG 1 -7.854 0.256 3.679 0.00 0.00 -0.015 C ATOM 135 C LIG 1 -9.331 -0.157 3.707 0.00 0.00 +0.007 C ENDBRANCH 132 134 ENDBRANCH 1 132 TORSDOF 32