REMARK Name = BDB061497 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.052 2.445 0.610 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -4.501 0.997 0.605 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -4.140 0.440 1.639 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -4.616 0.324 -0.588 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -4.587 0.860 -1.449 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -4.309 -1.107 -0.762 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -3.781 -1.218 -2.213 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -3.856 -0.245 -2.974 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -3.206 -2.353 -2.690 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -2.848 -2.249 -3.638 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -3.255 -3.737 -2.203 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -1.932 -4.407 -2.623 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -1.401 -4.194 -3.711 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -1.431 -5.386 -1.800 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -0.882 -6.008 -2.400 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -0.548 -5.039 -0.657 0.00 0.00 +0.159 C ATOM 17 C LIG 1 0.600 -6.100 -0.691 0.00 0.00 +0.237 C ATOM 18 O LIG 1 0.530 -7.014 -1.526 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 1.652 -6.057 0.188 0.00 0.00 -0.288 N ATOM 20 C LIG 1 1.987 -5.035 1.187 0.00 0.00 +0.162 C ATOM 21 C LIG 1 2.746 -5.799 2.289 0.00 0.00 +0.033 C ATOM 22 C LIG 1 2.640 -7.272 1.910 0.00 0.00 +0.021 C ATOM 23 C LIG 1 2.918 -3.928 0.661 0.00 0.00 +0.234 C ATOM 24 O LIG 1 2.949 -2.809 1.174 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 3.856 -4.339 -0.263 0.00 0.00 -0.302 N ATOM 26 H LIG 1 3.531 -4.988 -0.974 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 5.007 -3.500 -0.564 0.00 0.00 +0.159 C ATOM 28 C LIG 1 4.640 -2.391 -1.569 0.00 0.00 +0.234 C ATOM 29 O LIG 1 3.927 -2.624 -2.550 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 5.200 -1.145 -1.434 0.00 0.00 -0.302 N ATOM 31 H LIG 1 4.807 -0.503 -2.120 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 5.632 -0.525 -0.174 0.00 0.00 +0.169 C ATOM 33 C LIG 1 5.502 1.012 -0.193 0.00 0.00 +0.234 C ATOM 34 O LIG 1 5.183 1.628 0.822 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 5.918 1.639 -1.346 0.00 0.00 -0.302 N ATOM 36 H LIG 1 6.553 1.116 -1.948 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 5.971 3.103 -1.404 0.00 0.00 +0.159 C ATOM 38 C LIG 1 4.544 3.662 -1.623 0.00 0.00 +0.234 C ATOM 39 O LIG 1 3.665 3.030 -2.212 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 4.272 4.962 -1.287 0.00 0.00 -0.305 N ATOM 41 H LIG 1 3.305 5.205 -1.451 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 5.071 5.857 -0.457 0.00 0.00 +0.200 C ATOM 43 C LIG 1 4.662 5.713 1.008 0.00 0.00 +0.231 C ATOM 44 O LIG 1 5.205 4.907 1.762 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 3.584 6.405 1.474 0.00 0.00 -0.305 N ATOM 46 H LIG 1 3.454 6.277 2.470 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 2.759 7.377 0.780 0.00 0.00 +0.200 C ATOM 48 C LIG 1 3.156 8.816 1.126 0.00 0.00 +0.231 C ATOM 49 O LIG 1 4.334 9.165 1.194 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 2.172 9.732 1.368 0.00 0.00 -0.302 N ATOM 51 H LIG 1 2.515 10.682 1.510 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 0.713 9.558 1.321 0.00 0.00 +0.168 C ATOM 53 C LIG 1 0.199 8.873 2.602 0.00 0.00 +0.101 C ATOM 54 S LIG 1 -1.468 8.103 2.483 0.00 0.00 -0.149 S ATOM 55 C LIG 1 -1.059 6.431 1.851 0.00 0.00 +0.164 C ATOM 56 C LIG 1 -1.158 6.397 0.336 0.00 0.00 +0.223 C ATOM 57 O LIG 1 -0.320 6.971 -0.366 0.00 0.00 -0.275 OA ATOM 58 N LIG 1 -2.197 5.774 -0.277 0.00 0.00 -0.303 N ATOM 59 H LIG 1 -2.174 5.826 -1.297 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 -3.325 5.011 0.275 0.00 0.00 +0.163 C ATOM 61 C LIG 1 -3.929 4.182 -0.883 0.00 0.00 +0.234 C ATOM 62 O LIG 1 -3.665 4.437 -2.061 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 2.458 -7.250 0.407 0.00 0.00 +0.109 C ATOM 64 N LIG 1 -4.808 3.166 -0.637 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -5.130 2.745 -1.502 0.00 0.00 +0.150 HD ENDROOT BRANCH 52 66 ATOM 66 C LIG 1 0.087 10.961 1.152 0.00 0.00 +0.232 C ATOM 67 O LIG 1 0.746 11.994 1.084 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 -1.268 11.011 1.018 0.00 0.00 -0.328 N ATOM 69 H LIG 1 -1.864 10.234 1.283 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 -1.687 11.934 0.980 0.00 0.00 +0.145 HD ENDBRANCH 52 66 BRANCH 60 71 ATOM 71 C LIG 1 -4.397 5.894 0.944 0.00 0.00 +0.067 C BRANCH 71 72 ATOM 72 C LIG 1 -5.090 6.894 0.044 0.00 0.00 -0.045 A ATOM 73 C LIG 1 -6.391 6.649 -0.420 0.00 0.00 +0.006 A ATOM 74 C LIG 1 -7.046 7.584 -1.222 0.00 0.00 +0.038 A ATOM 75 C LIG 1 -6.402 8.767 -1.564 0.00 0.00 +0.123 A ATOM 76 F LIG 1 -7.038 9.674 -2.312 0.00 0.00 -0.205 F ATOM 77 C LIG 1 -5.111 9.028 -1.121 0.00 0.00 +0.038 A ATOM 78 C LIG 1 -4.458 8.093 -0.320 0.00 0.00 +0.006 A ENDBRANCH 71 72 ENDBRANCH 60 71 BRANCH 37 79 ATOM 79 C LIG 1 6.837 3.580 -2.587 0.00 0.00 +0.033 C BRANCH 79 80 ATOM 80 C LIG 1 8.349 3.436 -2.382 0.00 0.00 +0.023 C BRANCH 80 81 ATOM 81 C LIG 1 8.978 4.577 -1.580 0.00 0.00 +0.115 C BRANCH 81 82 ATOM 82 N LIG 1 8.727 4.426 -0.165 0.00 0.00 -0.356 N ATOM 83 H LIG 1 8.737 3.474 0.187 0.00 0.00 +0.162 HD BRANCH 82 84 ATOM 84 C LIG 1 8.764 5.387 0.775 0.00 0.00 +0.188 C ATOM 85 N LIG 1 8.612 5.178 2.032 0.00 0.00 -0.269 NA ATOM 86 H LIG 1 8.397 4.194 2.199 0.00 0.00 +0.190 HD BRANCH 84 87 ATOM 87 N LIG 1 8.961 6.654 0.371 0.00 0.00 -0.370 N ATOM 88 H LIG 1 9.777 6.773 -0.213 0.00 0.00 +0.159 HD ATOM 89 H LIG 1 9.015 7.234 1.201 0.00 0.00 +0.159 HD ENDBRANCH 84 87 ENDBRANCH 82 84 ENDBRANCH 81 82 ENDBRANCH 80 81 ENDBRANCH 79 80 ENDBRANCH 37 79 BRANCH 27 90 ATOM 90 C LIG 1 6.165 -4.331 -1.146 0.00 0.00 +0.032 C BRANCH 90 91 ATOM 91 C LIG 1 6.683 -5.386 -0.160 0.00 0.00 +0.003 C BRANCH 91 92 ATOM 92 C LIG 1 7.830 -6.231 -0.730 0.00 0.00 +0.015 C BRANCH 92 93 ATOM 93 C LIG 1 9.161 -5.496 -0.921 0.00 0.00 +0.077 C BRANCH 93 94 ATOM 94 N LIG 1 9.734 -5.020 0.333 0.00 0.00 -0.330 NA ATOM 95 H LIG 1 9.168 -4.263 0.714 0.00 0.00 +0.118 HD ATOM 96 H LIG 1 9.720 -5.772 1.024 0.00 0.00 +0.118 HD ENDBRANCH 93 94 ENDBRANCH 92 93 ENDBRANCH 91 92 ENDBRANCH 90 91 ENDBRANCH 27 90 BRANCH 32 97 ATOM 97 C LIG 1 7.046 -0.889 0.282 0.00 0.00 +0.152 C BRANCH 97 98 ATOM 98 C LIG 1 8.062 -0.833 -0.820 0.00 0.00 +0.307 C ATOM 99 O LIG 1 8.131 -0.005 -1.714 0.00 0.00 -0.251 OA BRANCH 98 100 ATOM 100 O LIG 1 8.988 -1.802 -0.694 0.00 0.00 -0.481 OA ATOM 101 H LIG 1 9.642 -1.659 -1.412 0.00 0.00 +0.295 HD ENDBRANCH 98 100 ENDBRANCH 97 98 ENDBRANCH 32 97 BRANCH 16 102 ATOM 102 C LIG 1 -1.363 -4.986 0.649 0.00 0.00 +0.033 C BRANCH 102 103 ATOM 103 C LIG 1 -1.526 -6.292 1.431 0.00 0.00 +0.023 C BRANCH 103 104 ATOM 104 C LIG 1 -2.312 -7.378 0.697 0.00 0.00 +0.115 C BRANCH 104 105 ATOM 105 N LIG 1 -2.428 -8.555 1.541 0.00 0.00 -0.356 N ATOM 106 H LIG 1 -3.038 -8.405 2.337 0.00 0.00 +0.162 HD BRANCH 105 107 ATOM 107 C LIG 1 -1.401 -9.382 1.826 0.00 0.00 +0.188 C ATOM 108 N LIG 1 -0.294 -9.527 1.199 0.00 0.00 -0.269 NA ATOM 109 H LIG 1 -0.291 -8.926 0.370 0.00 0.00 +0.190 HD BRANCH 107 110 ATOM 110 N LIG 1 -1.642 -10.136 2.917 0.00 0.00 -0.370 N ATOM 111 H LIG 1 -0.902 -10.828 3.001 0.00 0.00 +0.159 HD ATOM 112 H LIG 1 -2.541 -10.600 2.869 0.00 0.00 +0.159 HD ENDBRANCH 107 110 ENDBRANCH 105 107 ENDBRANCH 104 105 ENDBRANCH 103 104 ENDBRANCH 102 103 ENDBRANCH 16 102 BRANCH 11 113 ATOM 113 C LIG 1 -4.422 -4.482 -2.897 0.00 0.00 +0.067 C BRANCH 113 114 ATOM 114 C LIG 1 -4.765 -5.837 -2.327 0.00 0.00 -0.045 A ATOM 115 C LIG 1 -5.757 -5.975 -1.347 0.00 0.00 +0.004 A ATOM 116 C LIG 1 -6.083 -7.232 -0.833 0.00 0.00 +0.000 A ATOM 117 C LIG 1 -5.423 -8.368 -1.299 0.00 0.00 +0.000 A ATOM 118 C LIG 1 -4.441 -8.247 -2.281 0.00 0.00 +0.000 A ATOM 119 C LIG 1 -4.118 -6.990 -2.794 0.00 0.00 +0.004 A ENDBRANCH 113 114 ENDBRANCH 11 113 BRANCH 6 120 ATOM 120 C LIG 1 -5.569 -1.946 -0.519 0.00 0.00 +0.033 C BRANCH 120 121 ATOM 121 C LIG 1 -6.083 -1.895 0.925 0.00 0.00 +0.023 C BRANCH 121 122 ATOM 122 C LIG 1 -7.241 -2.866 1.145 0.00 0.00 +0.115 C BRANCH 122 123 ATOM 123 N LIG 1 -7.757 -2.718 2.499 0.00 0.00 -0.356 N ATOM 124 H LIG 1 -7.035 -2.582 3.196 0.00 0.00 +0.162 HD BRANCH 123 125 ATOM 125 C LIG 1 -8.761 -3.512 2.932 0.00 0.00 +0.188 C ATOM 126 N LIG 1 -9.415 -4.332 2.196 0.00 0.00 -0.269 NA ATOM 127 H LIG 1 -10.109 -4.823 2.757 0.00 0.00 +0.190 HD BRANCH 125 128 ATOM 128 N LIG 1 -9.006 -3.330 4.243 0.00 0.00 -0.370 N ATOM 129 H LIG 1 -9.897 -3.694 4.555 0.00 0.00 +0.159 HD ATOM 130 H LIG 1 -8.900 -2.362 4.526 0.00 0.00 +0.159 HD ENDBRANCH 125 128 ENDBRANCH 123 125 ENDBRANCH 122 123 ENDBRANCH 121 122 ENDBRANCH 120 121 ENDBRANCH 6 120 BRANCH 1 131 ATOM 131 C LIG 1 -6.545 2.451 1.006 0.00 0.00 +0.034 C BRANCH 131 133 ATOM 132 C LIG 1 -8.030 2.950 -1.019 0.00 0.00 +0.007 C ATOM 133 C LIG 1 -7.553 1.886 -0.025 0.00 0.00 -0.015 C ATOM 134 C LIG 1 -8.774 1.312 0.700 0.00 0.00 +0.007 C ENDBRANCH 131 133 ENDBRANCH 1 131 TORSDOF 33