REMARK Name = BDB062976 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.841 3.326 0.772 0.00 0.00 +0.169 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.484 4.062 0.755 0.00 0.00 +0.234 C ATOM 3 N LIG 1 0.616 3.301 0.453 0.00 0.00 -0.303 N ATOM 4 H LIG 1 0.420 2.378 0.058 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.422 5.221 1.165 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 1.950 3.833 0.148 0.00 0.00 +0.156 C ATOM 7 C LIG 1 2.466 4.871 1.142 0.00 0.00 +0.038 C BRANCH 6 8 ATOM 8 C LIG 1 2.903 2.622 0.128 0.00 0.00 +0.234 C ATOM 9 N LIG 1 2.933 1.906 1.310 0.00 0.00 -0.302 N ATOM 10 H LIG 1 2.338 2.240 2.059 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 3.599 2.328 -0.840 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 3.697 0.682 1.529 0.00 0.00 +0.159 C BRANCH 12 13 ATOM 13 C LIG 1 5.221 0.942 1.577 0.00 0.00 +0.234 C ATOM 14 N LIG 1 5.803 1.318 0.387 0.00 0.00 -0.302 N ATOM 15 H LIG 1 5.157 1.742 -0.286 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 5.865 0.790 2.616 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 C LIG 1 7.158 1.862 0.372 0.00 0.00 +0.159 C BRANCH 17 18 ATOM 18 C LIG 1 7.062 3.381 0.643 0.00 0.00 +0.231 C ATOM 19 O LIG 1 6.036 4.042 0.516 0.00 0.00 -0.274 OA ATOM 20 N LIG 1 8.219 3.997 1.028 0.00 0.00 -0.328 N ATOM 21 H LIG 1 8.124 4.975 1.280 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 8.964 3.477 1.467 0.00 0.00 +0.145 HD ENDBRANCH 17 18 BRANCH 17 23 ATOM 23 C LIG 1 7.821 1.558 -0.980 0.00 0.00 +0.032 C BRANCH 23 24 ATOM 24 C LIG 1 9.347 1.721 -1.027 0.00 0.00 +0.004 C BRANCH 24 25 ATOM 25 C LIG 1 10.144 0.906 0.001 0.00 0.00 +0.019 C BRANCH 25 26 ATOM 26 C LIG 1 9.924 -0.607 -0.069 0.00 0.00 +0.103 C BRANCH 26 27 ATOM 27 N LIG 1 10.373 -1.176 -1.329 0.00 0.00 -0.326 N ATOM 28 H LIG 1 9.678 -1.251 -2.067 0.00 0.00 +0.148 HD BRANCH 27 29 ATOM 29 C LIG 1 11.648 -1.405 -1.782 0.00 0.00 +0.135 C ATOM 30 S LIG 1 11.784 -1.821 -3.392 0.00 0.00 -0.019 S BRANCH 29 31 ATOM 31 N LIG 1 12.630 -1.292 -0.832 0.00 0.00 -0.297 N ATOM 32 H LIG 1 12.291 -1.431 0.109 0.00 0.00 +0.154 HD BRANCH 31 33 ATOM 33 C LIG 1 14.039 -1.247 -0.932 0.00 0.00 +0.033 A ATOM 34 C LIG 1 14.743 -0.909 -2.088 0.00 0.00 +0.038 A ATOM 35 C LIG 1 16.129 -0.895 -2.027 0.00 0.00 +0.068 A ATOM 36 C LIG 1 17.074 -0.576 -3.088 0.00 0.00 +0.341 C ATOM 37 O LIG 1 18.327 -0.699 -2.559 0.00 0.00 -0.440 OA ATOM 38 C LIG 1 18.302 -1.084 -1.159 0.00 0.00 +0.196 C ATOM 39 C LIG 1 18.964 0.008 -0.340 0.00 0.00 +0.047 A ATOM 40 C LIG 1 19.795 -0.353 0.726 0.00 0.00 +0.140 A ATOM 41 C LIG 1 20.361 0.620 1.552 0.00 0.00 +0.092 A ATOM 42 C LIG 1 20.111 1.963 1.305 0.00 0.00 +0.120 A ATOM 43 C LIG 1 19.301 2.352 0.246 0.00 0.00 +0.046 A ATOM 44 O LIG 1 20.098 -1.656 1.039 0.00 0.00 -0.455 OA ATOM 45 C LIG 1 19.831 -2.627 0.104 0.00 0.00 +0.140 A ATOM 46 C LIG 1 20.432 -3.868 0.326 0.00 0.00 +0.092 A ATOM 47 C LIG 1 20.217 -4.906 -0.571 0.00 0.00 +0.120 A ATOM 48 C LIG 1 19.411 -4.725 -1.688 0.00 0.00 +0.046 A ATOM 49 C LIG 1 18.803 -3.485 -1.903 0.00 0.00 +0.015 A ATOM 50 C LIG 1 18.727 1.376 -0.574 0.00 0.00 +0.015 A ATOM 51 C LIG 1 19.003 -2.420 -1.004 0.00 0.00 +0.047 A ATOM 52 O LIG 1 16.802 -0.253 -4.226 0.00 0.00 -0.245 OA ATOM 53 C LIG 1 16.835 -1.185 -0.880 0.00 0.00 +0.019 A ATOM 54 C LIG 1 16.158 -1.498 0.287 0.00 0.00 +0.011 A ATOM 55 C LIG 1 14.758 -1.518 0.254 0.00 0.00 +0.024 A BRANCH 47 56 ATOM 56 O LIG 1 20.819 -6.102 -0.314 0.00 0.00 -0.507 OA ATOM 57 H LIG 1 20.593 -6.725 -1.026 0.00 0.00 +0.292 HD ENDBRANCH 47 56 BRANCH 42 58 ATOM 58 O LIG 1 20.681 2.880 2.137 0.00 0.00 -0.507 OA ATOM 59 H LIG 1 20.443 3.771 1.832 0.00 0.00 +0.292 HD ENDBRANCH 42 58 ENDBRANCH 31 33 ENDBRANCH 29 31 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 14 17 ENDBRANCH 12 13 BRANCH 12 60 ATOM 60 C LIG 1 3.324 -0.474 0.583 0.00 0.00 +0.043 C BRANCH 60 61 ATOM 61 C LIG 1 2.070 -1.233 1.034 0.00 0.00 +0.123 C BRANCH 61 62 ATOM 62 C LIG 1 0.804 -0.416 0.943 0.00 0.00 +0.305 C ATOM 63 O LIG 1 0.582 0.473 0.133 0.00 0.00 -0.251 OA BRANCH 62 64 ATOM 64 O LIG 1 -0.135 -0.762 1.845 0.00 0.00 -0.481 OA ATOM 65 H LIG 1 0.084 -1.542 2.396 0.00 0.00 +0.295 HD ENDBRANCH 62 64 ENDBRANCH 61 62 ENDBRANCH 60 61 ENDBRANCH 12 60 ENDBRANCH 9 12 ENDBRANCH 6 8 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 67 ATOM 66 C LIG 1 -2.320 1.818 -1.146 0.00 0.00 +0.234 C ATOM 67 N LIG 1 -1.759 2.032 0.093 0.00 0.00 -0.302 N ATOM 68 H LIG 1 -1.280 1.258 0.550 0.00 0.00 +0.150 HD ATOM 69 O LIG 1 -2.913 2.700 -1.767 0.00 0.00 -0.274 OA BRANCH 66 70 ATOM 70 C LIG 1 -2.178 0.382 -1.685 0.00 0.00 +0.169 C BRANCH 70 72 ATOM 71 C LIG 1 -4.413 -0.482 -1.142 0.00 0.00 +0.234 C ATOM 72 N LIG 1 -3.495 -0.096 -2.094 0.00 0.00 -0.302 N ATOM 73 H LIG 1 -3.844 0.256 -2.985 0.00 0.00 +0.150 HD ATOM 74 O LIG 1 -4.106 -0.629 0.043 0.00 0.00 -0.274 OA BRANCH 71 75 ATOM 75 C LIG 1 -5.851 -0.707 -1.653 0.00 0.00 +0.163 C BRANCH 75 77 ATOM 76 C LIG 1 -7.871 -1.843 -0.728 0.00 0.00 +0.234 C ATOM 77 N LIG 1 -6.586 -1.377 -0.585 0.00 0.00 -0.302 N ATOM 78 H LIG 1 -6.155 -1.336 0.336 0.00 0.00 +0.150 HD ATOM 79 O LIG 1 -8.483 -1.774 -1.792 0.00 0.00 -0.274 OA BRANCH 76 80 ATOM 80 C LIG 1 -8.489 -2.400 0.580 0.00 0.00 +0.159 C BRANCH 80 82 ATOM 81 C LIG 1 -10.542 -3.589 -0.246 0.00 0.00 +0.231 C ATOM 82 N LIG 1 -9.931 -2.537 0.405 0.00 0.00 -0.303 N ATOM 83 H LIG 1 -10.432 -1.666 0.279 0.00 0.00 +0.149 HD ATOM 84 O LIG 1 -10.008 -4.674 -0.452 0.00 0.00 -0.274 OA BRANCH 81 85 ATOM 85 C LIG 1 -11.990 -3.304 -0.671 0.00 0.00 +0.200 C BRANCH 85 87 ATOM 86 C LIG 1 -13.112 -1.551 0.661 0.00 0.00 +0.234 C ATOM 87 N LIG 1 -12.382 -1.908 -0.459 0.00 0.00 -0.305 N ATOM 88 H LIG 1 -12.572 -1.390 -1.310 0.00 0.00 +0.149 HD ATOM 89 O LIG 1 -13.353 -2.332 1.577 0.00 0.00 -0.274 OA BRANCH 86 92 ATOM 90 C LIG 1 -16.006 0.051 1.157 0.00 0.00 +0.237 C ATOM 91 N LIG 1 -14.685 0.193 1.514 0.00 0.00 -0.288 N ATOM 92 C LIG 1 -13.496 -0.053 0.700 0.00 0.00 +0.162 C ATOM 93 C LIG 1 -12.400 0.732 1.424 0.00 0.00 +0.033 C ATOM 94 C LIG 1 -12.805 0.619 2.892 0.00 0.00 +0.021 C ATOM 95 C LIG 1 -14.326 0.662 2.843 0.00 0.00 +0.109 C ATOM 96 O LIG 1 -16.910 0.218 1.982 0.00 0.00 -0.274 OA BRANCH 90 97 ATOM 97 C LIG 1 -16.344 -0.416 -0.278 0.00 0.00 +0.162 C BRANCH 97 100 ATOM 98 C LIG 1 -16.460 -4.214 -0.338 0.00 0.00 +0.109 C ATOM 99 C LIG 1 -16.023 -2.830 -0.736 0.00 0.00 +0.211 C ATOM 100 N LIG 1 -16.730 -1.817 -0.139 0.00 0.00 -0.304 N ATOM 101 H LIG 1 -17.345 -2.038 0.637 0.00 0.00 +0.149 HD ATOM 102 O LIG 1 -15.117 -2.641 -1.546 0.00 0.00 -0.276 OA ENDBRANCH 97 100 BRANCH 97 103 ATOM 103 C LIG 1 -17.494 0.425 -0.879 0.00 0.00 +0.012 C ATOM 104 C LIG 1 -17.077 1.896 -1.011 0.00 0.00 +0.009 C ATOM 105 C LIG 1 -17.913 -0.100 -2.257 0.00 0.00 +0.009 C ENDBRANCH 97 103 ENDBRANCH 90 97 ENDBRANCH 86 92 ENDBRANCH 85 87 ENDBRANCH 81 85 ENDBRANCH 80 82 BRANCH 80 106 ATOM 106 C LIG 1 -7.739 -3.634 1.092 0.00 0.00 +0.041 C BRANCH 106 107 ATOM 107 C LIG 1 -8.339 -4.207 2.374 0.00 0.00 +0.098 C BRANCH 107 108 ATOM 108 C LIG 1 -7.501 -5.342 2.922 0.00 0.00 +0.211 C ATOM 109 O LIG 1 -6.313 -5.515 2.676 0.00 0.00 -0.276 OA ATOM 110 N LIG 1 -8.162 -6.159 3.795 0.00 0.00 -0.329 N ATOM 111 H LIG 1 -7.661 -6.985 4.093 0.00 0.00 +0.145 HD ATOM 112 H LIG 1 -9.172 -6.208 3.790 0.00 0.00 +0.145 HD ENDBRANCH 107 108 ENDBRANCH 106 107 ENDBRANCH 80 106 ENDBRANCH 76 80 ENDBRANCH 75 77 BRANCH 75 113 ATOM 113 C LIG 1 -6.501 0.603 -2.149 0.00 0.00 +0.067 C BRANCH 113 114 ATOM 114 C LIG 1 -7.114 1.490 -1.085 0.00 0.00 -0.045 A ATOM 115 C LIG 1 -8.503 1.692 -1.062 0.00 0.00 +0.004 A ATOM 116 C LIG 1 -9.088 2.514 -0.099 0.00 0.00 +0.000 A ATOM 117 C LIG 1 -8.292 3.139 0.857 0.00 0.00 +0.000 A ATOM 118 C LIG 1 -6.912 2.951 0.843 0.00 0.00 +0.000 A ATOM 119 C LIG 1 -6.324 2.136 -0.127 0.00 0.00 +0.004 A ENDBRANCH 113 114 ENDBRANCH 75 113 ENDBRANCH 71 75 ENDBRANCH 70 72 BRANCH 70 120 ATOM 120 C LIG 1 -1.149 0.357 -2.812 0.00 0.00 +0.152 C BRANCH 120 121 ATOM 121 C LIG 1 -1.630 1.120 -4.013 0.00 0.00 +0.307 C ATOM 122 O LIG 1 -2.689 0.933 -4.591 0.00 0.00 -0.251 OA BRANCH 121 123 ATOM 123 O LIG 1 -0.755 2.048 -4.432 0.00 0.00 -0.481 OA ATOM 124 H LIG 1 -1.209 2.508 -5.172 0.00 0.00 +0.295 HD ENDBRANCH 121 123 ENDBRANCH 120 121 ENDBRANCH 70 120 ENDBRANCH 66 70 ENDBRANCH 1 67 BRANCH 1 125 ATOM 125 C LIG 1 -2.256 3.157 2.232 0.00 0.00 +0.152 C BRANCH 125 126 ATOM 126 C LIG 1 -3.105 4.309 2.713 0.00 0.00 +0.307 C ATOM 127 O LIG 1 -4.234 4.157 3.160 0.00 0.00 -0.251 OA BRANCH 126 128 ATOM 128 O LIG 1 -2.520 5.522 2.677 0.00 0.00 -0.481 OA ATOM 129 H LIG 1 -1.621 5.580 2.272 0.00 0.00 +0.295 HD ENDBRANCH 126 128 ENDBRANCH 125 126 ENDBRANCH 1 125 TORSDOF 45