REMARK Name = BDB062745 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.784 -1.429 1.178 0.00 0.00 +0.162 C ATOM 2 C LIG 1 -3.559 -0.510 1.437 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -2.770 -0.747 2.363 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -3.351 0.597 0.676 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -2.597 1.198 1.008 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -4.036 1.079 -0.523 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -3.037 1.473 -1.642 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -3.410 1.682 -2.798 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -1.696 1.493 -1.343 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -1.240 1.109 -2.166 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -0.968 2.758 -1.056 0.00 0.00 +0.159 C ATOM 12 C LIG 1 -1.207 3.326 0.356 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -2.267 3.142 0.952 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -0.269 4.122 0.946 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -0.552 4.394 1.890 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 1.199 4.129 0.762 0.00 0.00 +0.163 C ATOM 17 C LIG 1 1.768 4.136 2.203 0.00 0.00 +0.234 C ATOM 18 O LIG 1 1.056 4.470 3.155 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 3.080 3.862 2.444 0.00 0.00 -0.302 N ATOM 20 H LIG 1 3.230 3.746 3.445 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 4.003 3.068 1.619 0.00 0.00 +0.169 C ATOM 22 C LIG 1 3.982 1.605 2.112 0.00 0.00 +0.234 C ATOM 23 O LIG 1 3.421 1.282 3.158 0.00 0.00 -0.274 OA ATOM 24 N LIG 1 4.597 0.634 1.386 0.00 0.00 -0.302 N ATOM 25 H LIG 1 4.470 -0.291 1.808 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 4.985 0.619 -0.027 0.00 0.00 +0.163 C ATOM 27 C LIG 1 3.796 0.014 -0.809 0.00 0.00 +0.234 C ATOM 28 O LIG 1 2.934 0.780 -1.277 0.00 0.00 -0.274 OA ATOM 29 N LIG 1 3.481 -1.301 -0.935 0.00 0.00 -0.302 N ATOM 30 H LIG 1 2.545 -1.374 -1.320 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 4.115 -2.617 -0.688 0.00 0.00 +0.165 C ATOM 32 C LIG 1 4.357 -2.884 0.814 0.00 0.00 +0.234 C ATOM 33 O LIG 1 4.545 -1.973 1.624 0.00 0.00 -0.274 OA ATOM 34 N LIG 1 4.469 -4.160 1.275 0.00 0.00 -0.303 N ATOM 35 H LIG 1 4.735 -4.160 2.258 0.00 0.00 +0.149 HD ATOM 36 C LIG 1 3.623 -5.300 0.900 0.00 0.00 +0.156 C ATOM 37 C LIG 1 4.434 -6.347 0.144 0.00 0.00 +0.038 C ATOM 38 C LIG 1 3.068 -5.904 2.211 0.00 0.00 +0.234 C ATOM 39 O LIG 1 3.579 -6.890 2.739 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 2.045 -5.274 2.856 0.00 0.00 -0.302 N ATOM 41 H LIG 1 1.796 -5.695 3.751 0.00 0.00 +0.150 HD ATOM 42 C LIG 1 1.167 -4.173 2.419 0.00 0.00 +0.168 C ATOM 43 C LIG 1 0.141 -4.683 1.396 0.00 0.00 +0.101 C ATOM 44 S LIG 1 -0.465 -3.360 0.265 0.00 0.00 -0.149 S ATOM 45 C LIG 1 -1.190 -4.394 -1.060 0.00 0.00 +0.164 C ATOM 46 C LIG 1 -1.954 -5.580 -0.510 0.00 0.00 +0.223 C ATOM 47 O LIG 1 -1.403 -6.669 -0.328 0.00 0.00 -0.275 OA ATOM 48 N LIG 1 -3.266 -5.463 -0.177 0.00 0.00 -0.303 N ATOM 49 H LIG 1 -3.583 -6.285 0.325 0.00 0.00 +0.149 HD ATOM 50 C LIG 1 -4.075 -4.248 0.005 0.00 0.00 +0.163 C ATOM 51 C LIG 1 -4.012 -3.845 1.495 0.00 0.00 +0.234 C ATOM 52 O LIG 1 -3.490 -4.575 2.342 0.00 0.00 -0.274 OA ATOM 53 N LIG 1 -4.563 -2.675 1.928 0.00 0.00 -0.302 N ATOM 54 H LIG 1 -4.296 -2.530 2.896 0.00 0.00 +0.150 HD ENDROOT BRANCH 42 55 ATOM 55 C LIG 1 0.464 -3.647 3.689 0.00 0.00 +0.232 C ATOM 56 O LIG 1 0.629 -4.164 4.798 0.00 0.00 -0.274 OA ATOM 57 N LIG 1 -0.331 -2.547 3.556 0.00 0.00 -0.328 N ATOM 58 H LIG 1 -0.734 -2.239 2.667 0.00 0.00 +0.145 HD ATOM 59 H LIG 1 -0.867 -2.271 4.367 0.00 0.00 +0.145 HD ENDBRANCH 42 55 BRANCH 1 60 ATOM 60 C LIG 1 -6.120 -0.740 1.575 0.00 0.00 +0.015 C ATOM 61 C LIG 1 -7.337 -1.645 1.354 0.00 0.00 +0.010 C BRANCH 60 63 ATOM 62 C LIG 1 -6.236 -0.975 4.180 0.00 0.00 +0.004 C ATOM 63 C LIG 1 -6.164 -0.064 2.965 0.00 0.00 +0.002 C ENDBRANCH 60 63 ENDBRANCH 1 60 BRANCH 21 64 ATOM 64 C LIG 1 5.398 3.693 1.610 0.00 0.00 +0.152 C BRANCH 64 65 ATOM 65 C LIG 1 6.056 3.739 2.957 0.00 0.00 +0.307 C ATOM 66 O LIG 1 5.755 3.125 3.962 0.00 0.00 -0.251 OA BRANCH 65 67 ATOM 67 O LIG 1 7.103 4.588 2.969 0.00 0.00 -0.481 OA ATOM 68 H LIG 1 7.451 4.518 3.881 0.00 0.00 +0.295 HD ENDBRANCH 65 67 ENDBRANCH 64 65 ENDBRANCH 21 64 BRANCH 16 69 ATOM 69 C LIG 1 1.649 5.397 0.010 0.00 0.00 +0.067 C BRANCH 69 70 ATOM 70 C LIG 1 2.828 5.211 -0.923 0.00 0.00 -0.045 A ATOM 71 C LIG 1 3.936 6.071 -0.833 0.00 0.00 +0.007 A ATOM 72 C LIG 1 5.033 5.912 -1.685 0.00 0.00 +0.045 A ATOM 73 C LIG 1 5.018 4.904 -2.643 0.00 0.00 +0.117 A ATOM 74 C LIG 1 3.919 4.069 -2.773 0.00 0.00 +0.045 A ATOM 75 C LIG 1 2.827 4.225 -1.920 0.00 0.00 +0.007 A BRANCH 73 76 ATOM 76 O LIG 1 6.069 4.691 -3.477 0.00 0.00 -0.507 OA ATOM 77 H LIG 1 6.797 5.283 -3.235 0.00 0.00 +0.292 HD ENDBRANCH 73 76 ENDBRANCH 69 70 ENDBRANCH 16 69 BRANCH 26 78 ATOM 78 C LIG 1 6.344 -0.033 -0.252 0.00 0.00 +0.067 C BRANCH 78 79 ATOM 79 C LIG 1 7.500 0.746 0.333 0.00 0.00 -0.045 A ATOM 80 C LIG 1 8.272 1.602 -0.459 0.00 0.00 +0.007 A ATOM 81 C LIG 1 9.342 2.298 0.102 0.00 0.00 +0.045 A ATOM 82 C LIG 1 9.635 2.154 1.456 0.00 0.00 +0.117 A ATOM 83 C LIG 1 8.873 1.314 2.261 0.00 0.00 +0.045 A ATOM 84 C LIG 1 7.811 0.611 1.696 0.00 0.00 +0.007 A BRANCH 82 85 ATOM 85 O LIG 1 10.688 2.857 1.962 0.00 0.00 -0.507 OA ATOM 86 H LIG 1 10.740 2.676 2.914 0.00 0.00 +0.292 HD ENDBRANCH 82 85 ENDBRANCH 78 79 ENDBRANCH 26 78 BRANCH 11 87 ATOM 87 C LIG 1 -1.090 3.813 -2.183 0.00 0.00 +0.034 C BRANCH 87 88 ATOM 88 C LIG 1 -2.353 4.708 -2.204 0.00 0.00 -0.015 C ATOM 89 C LIG 1 -2.193 5.974 -1.355 0.00 0.00 +0.007 C ATOM 90 C LIG 1 -2.663 5.124 -3.649 0.00 0.00 +0.007 C ENDBRANCH 87 88 ENDBRANCH 11 87 BRANCH 31 91 ATOM 91 C LIG 1 5.372 -2.960 -1.508 0.00 0.00 +0.086 C BRANCH 91 92 ATOM 92 C LIG 1 5.381 -2.649 -2.970 0.00 0.00 +0.038 A ATOM 93 N LIG 1 4.534 -1.795 -3.634 0.00 0.00 -0.348 N ATOM 94 H LIG 1 3.776 -1.257 -3.236 0.00 0.00 +0.166 HD ATOM 95 C LIG 1 4.924 -1.754 -4.943 0.00 0.00 +0.196 A ATOM 96 N LIG 1 5.962 -2.525 -5.161 0.00 0.00 -0.244 NA ATOM 97 C LIG 1 6.255 -3.086 -3.949 0.00 0.00 +0.133 A ENDBRANCH 91 92 ENDBRANCH 31 91 BRANCH 50 98 ATOM 98 C LIG 1 -5.531 -4.531 -0.400 0.00 0.00 +0.067 C BRANCH 98 99 ATOM 99 C LIG 1 -5.665 -4.974 -1.838 0.00 0.00 -0.045 A ATOM 100 C LIG 1 -6.045 -6.294 -2.133 0.00 0.00 +0.007 A ATOM 101 C LIG 1 -6.142 -6.730 -3.456 0.00 0.00 +0.045 A ATOM 102 C LIG 1 -5.851 -5.846 -4.488 0.00 0.00 +0.117 A ATOM 103 C LIG 1 -5.482 -4.534 -4.219 0.00 0.00 +0.045 A ATOM 104 C LIG 1 -5.397 -4.094 -2.896 0.00 0.00 +0.007 A BRANCH 102 105 ATOM 105 O LIG 1 -5.918 -6.230 -5.793 0.00 0.00 -0.507 OA ATOM 106 H LIG 1 -6.268 -7.137 -5.826 0.00 0.00 +0.292 HD ENDBRANCH 102 105 ENDBRANCH 98 99 ENDBRANCH 50 98 BRANCH 6 107 ATOM 107 C LIG 1 -4.993 2.233 -0.191 0.00 0.00 +0.033 C BRANCH 107 108 ATOM 108 C LIG 1 -6.189 2.290 -1.148 0.00 0.00 +0.023 C BRANCH 108 109 ATOM 109 C LIG 1 -7.309 3.172 -0.596 0.00 0.00 +0.115 C BRANCH 109 110 ATOM 110 N LIG 1 -7.975 2.466 0.492 0.00 0.00 -0.356 N ATOM 111 H LIG 1 -8.666 1.809 0.135 0.00 0.00 +0.162 HD BRANCH 110 112 ATOM 112 C LIG 1 -8.511 3.087 1.562 0.00 0.00 +0.188 C ATOM 113 N LIG 1 -9.684 2.766 1.968 0.00 0.00 -0.269 NA ATOM 114 H LIG 1 -9.933 3.339 2.776 0.00 0.00 +0.190 HD BRANCH 112 115 ATOM 115 N LIG 1 -7.726 3.997 2.164 0.00 0.00 -0.370 N ATOM 116 H LIG 1 -7.994 4.248 3.105 0.00 0.00 +0.159 HD ATOM 117 H LIG 1 -6.740 3.765 2.110 0.00 0.00 +0.159 HD ENDBRANCH 112 115 ENDBRANCH 110 112 ENDBRANCH 109 110 ENDBRANCH 108 109 ENDBRANCH 107 108 ENDBRANCH 6 107 TORSDOF 25