REMARK Name = BDB061487 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.127 -2.214 2.300 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -4.384 -1.139 3.136 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -3.834 -1.442 4.200 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -4.419 0.174 2.797 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -3.925 0.738 3.491 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -4.543 0.837 1.493 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -3.990 2.268 1.678 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -3.757 2.744 2.790 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -3.844 3.062 0.576 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -3.658 4.016 0.885 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -2.945 2.693 -0.530 0.00 0.00 +0.159 C ATOM 12 C LIG 1 -1.776 3.710 -0.608 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -1.091 3.881 -1.608 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -1.525 4.357 0.589 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -1.668 3.759 1.406 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -0.437 5.330 0.739 0.00 0.00 +0.159 C ATOM 17 C LIG 1 -0.329 5.543 2.276 0.00 0.00 +0.237 C ATOM 18 O LIG 1 -0.859 6.500 2.843 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 0.259 4.510 2.993 0.00 0.00 -0.288 N ATOM 20 C LIG 1 1.426 3.734 2.540 0.00 0.00 +0.162 C ATOM 21 C LIG 1 2.046 3.191 3.832 0.00 0.00 +0.033 C ATOM 22 C LIG 1 0.883 3.179 4.815 0.00 0.00 +0.021 C ATOM 23 C LIG 1 1.056 2.609 1.560 0.00 0.00 +0.234 C ATOM 24 O LIG 1 -0.063 2.075 1.570 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 1.914 2.238 0.569 0.00 0.00 -0.302 N ATOM 26 H LIG 1 1.479 1.480 0.052 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 3.385 2.200 0.452 0.00 0.00 +0.159 C ATOM 28 C LIG 1 3.914 0.902 1.109 0.00 0.00 +0.234 C ATOM 29 O LIG 1 3.320 0.390 2.069 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 5.104 0.365 0.701 0.00 0.00 -0.302 N ATOM 31 H LIG 1 5.412 -0.389 1.318 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 5.820 0.551 -0.562 0.00 0.00 +0.169 C ATOM 33 C LIG 1 5.769 -0.662 -1.526 0.00 0.00 +0.234 C ATOM 34 O LIG 1 5.552 -0.447 -2.730 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 5.999 -1.960 -1.223 0.00 0.00 -0.302 N ATOM 36 H LIG 1 5.946 -2.485 -2.090 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 6.701 -2.702 -0.165 0.00 0.00 +0.159 C ATOM 38 C LIG 1 5.990 -2.603 1.192 0.00 0.00 +0.234 C ATOM 39 O LIG 1 6.268 -1.703 1.990 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 4.947 -3.428 1.484 0.00 0.00 -0.305 N ATOM 41 H LIG 1 4.569 -3.286 2.417 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 4.503 -4.595 0.741 0.00 0.00 +0.200 C ATOM 43 C LIG 1 5.476 -5.771 0.915 0.00 0.00 +0.231 C ATOM 44 O LIG 1 6.650 -5.610 1.248 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 5.042 -7.019 0.601 0.00 0.00 -0.305 N ATOM 46 H LIG 1 5.742 -7.754 0.703 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 3.685 -7.439 0.301 0.00 0.00 +0.200 C ATOM 48 C LIG 1 3.692 -8.886 -0.203 0.00 0.00 +0.231 C ATOM 49 O LIG 1 4.649 -9.345 -0.828 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 2.595 -9.669 0.002 0.00 0.00 -0.302 N ATOM 51 H LIG 1 2.707 -10.629 -0.326 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 1.485 -9.442 0.934 0.00 0.00 +0.168 C ATOM 53 C LIG 1 0.418 -8.525 0.324 0.00 0.00 +0.101 C ATOM 54 S LIG 1 -0.574 -7.712 1.627 0.00 0.00 -0.149 S ATOM 55 C LIG 1 -1.710 -6.732 0.585 0.00 0.00 +0.164 C ATOM 56 C LIG 1 -1.075 -5.426 0.119 0.00 0.00 +0.223 C ATOM 57 O LIG 1 0.079 -5.378 -0.324 0.00 0.00 -0.275 OA ATOM 58 N LIG 1 -1.782 -4.259 0.131 0.00 0.00 -0.303 N ATOM 59 H LIG 1 -1.219 -3.483 -0.202 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 -3.172 -3.942 0.511 0.00 0.00 +0.163 C ATOM 61 C LIG 1 -3.383 -4.052 2.040 0.00 0.00 +0.234 C ATOM 62 O LIG 1 -2.631 -4.712 2.758 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 0.115 4.433 4.432 0.00 0.00 +0.109 C ATOM 64 N LIG 1 -4.483 -3.494 2.627 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -4.404 -3.632 3.634 0.00 0.00 +0.150 HD ENDROOT BRANCH 52 66 ATOM 66 C LIG 1 0.899 -10.827 1.280 0.00 0.00 +0.232 C ATOM 67 O LIG 1 1.244 -11.862 0.714 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 -0.017 -10.865 2.286 0.00 0.00 -0.328 N ATOM 69 H LIG 1 -0.431 -11.759 2.522 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 -0.389 -10.030 2.727 0.00 0.00 +0.145 HD ENDBRANCH 52 66 BRANCH 37 71 ATOM 71 C LIG 1 8.194 -2.384 -0.030 0.00 0.00 +0.033 C BRANCH 71 72 ATOM 72 C LIG 1 8.989 -2.658 -1.310 0.00 0.00 +0.023 C BRANCH 72 73 ATOM 73 C LIG 1 10.464 -2.307 -1.120 0.00 0.00 +0.115 C BRANCH 73 74 ATOM 74 N LIG 1 11.177 -2.401 -2.375 0.00 0.00 -0.356 N ATOM 75 H LIG 1 10.895 -1.696 -3.050 0.00 0.00 +0.162 HD BRANCH 74 76 ATOM 76 C LIG 1 11.581 -3.518 -3.008 0.00 0.00 +0.188 C ATOM 77 N LIG 1 11.662 -3.561 -4.288 0.00 0.00 -0.269 NA ATOM 78 H LIG 1 12.026 -4.493 -4.519 0.00 0.00 +0.190 HD BRANCH 76 79 ATOM 79 N LIG 1 11.936 -4.572 -2.242 0.00 0.00 -0.370 N ATOM 80 H LIG 1 12.499 -4.233 -1.468 0.00 0.00 +0.159 HD ATOM 81 H LIG 1 11.118 -4.950 -1.775 0.00 0.00 +0.159 HD ENDBRANCH 76 79 ENDBRANCH 74 76 ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 71 72 ENDBRANCH 37 71 BRANCH 60 82 ATOM 82 C LIG 1 -4.248 -4.742 -0.245 0.00 0.00 +0.067 C BRANCH 82 83 ATOM 83 C LIG 1 -4.163 -4.668 -1.753 0.00 0.00 -0.045 A ATOM 84 C LIG 1 -3.848 -5.811 -2.504 0.00 0.00 +0.007 A ATOM 85 C LIG 1 -3.804 -5.763 -3.900 0.00 0.00 +0.045 A ATOM 86 C LIG 1 -4.087 -4.566 -4.548 0.00 0.00 +0.117 A ATOM 87 C LIG 1 -4.399 -3.423 -3.824 0.00 0.00 +0.045 A ATOM 88 C LIG 1 -4.443 -3.472 -2.429 0.00 0.00 +0.007 A BRANCH 86 89 ATOM 89 O LIG 1 -4.064 -4.469 -5.906 0.00 0.00 -0.507 OA ATOM 90 H LIG 1 -3.896 -5.353 -6.279 0.00 0.00 +0.292 HD ENDBRANCH 86 89 ENDBRANCH 82 83 ENDBRANCH 60 82 BRANCH 27 91 ATOM 91 C LIG 1 4.218 3.379 0.976 0.00 0.00 +0.032 C BRANCH 91 92 ATOM 92 C LIG 1 4.088 4.668 0.160 0.00 0.00 +0.003 C BRANCH 92 93 ATOM 93 C LIG 1 4.859 5.805 0.847 0.00 0.00 +0.015 C BRANCH 93 94 ATOM 94 C LIG 1 4.801 7.136 0.098 0.00 0.00 +0.077 C BRANCH 94 95 ATOM 95 N LIG 1 5.569 7.131 -1.136 0.00 0.00 -0.330 NA ATOM 96 H LIG 1 4.951 7.280 -1.941 0.00 0.00 +0.118 HD ATOM 97 H LIG 1 6.024 6.237 -1.306 0.00 0.00 +0.118 HD ENDBRANCH 94 95 ENDBRANCH 93 94 ENDBRANCH 92 93 ENDBRANCH 91 92 ENDBRANCH 27 91 BRANCH 32 98 ATOM 98 C LIG 1 7.207 1.139 -0.347 0.00 0.00 +0.152 C BRANCH 98 99 ATOM 99 C LIG 1 7.959 1.231 -1.639 0.00 0.00 +0.307 C ATOM 100 O LIG 1 8.927 0.559 -1.951 0.00 0.00 -0.251 OA BRANCH 99 101 ATOM 101 O LIG 1 7.444 2.160 -2.468 0.00 0.00 -0.481 OA ATOM 102 H LIG 1 7.949 2.064 -3.304 0.00 0.00 +0.295 HD ENDBRANCH 99 101 ENDBRANCH 98 99 ENDBRANCH 32 98 BRANCH 16 103 ATOM 103 C LIG 1 -0.734 6.630 -0.037 0.00 0.00 +0.033 C BRANCH 103 104 ATOM 104 C LIG 1 0.524 7.188 -0.715 0.00 0.00 +0.023 C BRANCH 104 105 ATOM 105 C LIG 1 0.893 6.425 -1.994 0.00 0.00 +0.115 C BRANCH 105 106 ATOM 106 N LIG 1 2.278 6.670 -2.330 0.00 0.00 -0.356 N ATOM 107 H LIG 1 2.857 5.840 -2.267 0.00 0.00 +0.162 HD BRANCH 106 108 ATOM 108 C LIG 1 2.754 7.478 -3.296 0.00 0.00 +0.188 C ATOM 109 N LIG 1 3.912 7.215 -3.787 0.00 0.00 -0.269 NA ATOM 110 H LIG 1 4.132 7.897 -4.515 0.00 0.00 +0.190 HD BRANCH 108 111 ATOM 111 N LIG 1 2.004 8.531 -3.650 0.00 0.00 -0.370 N ATOM 112 H LIG 1 2.503 9.253 -4.152 0.00 0.00 +0.159 HD ATOM 113 H LIG 1 1.488 8.929 -2.875 0.00 0.00 +0.159 HD ENDBRANCH 108 111 ENDBRANCH 106 108 ENDBRANCH 105 106 ENDBRANCH 104 105 ENDBRANCH 103 104 ENDBRANCH 16 103 BRANCH 11 114 ATOM 114 C LIG 1 -3.674 2.561 -1.875 0.00 0.00 +0.035 C BRANCH 114 115 ATOM 115 C LIG 1 -4.196 3.869 -2.525 0.00 0.00 -0.009 C ATOM 116 C LIG 1 -5.187 4.631 -1.625 0.00 0.00 +0.003 C ATOM 117 C LIG 1 -6.109 5.539 -2.431 0.00 0.00 +0.000 C ATOM 118 C LIG 1 -6.983 4.731 -3.390 0.00 0.00 +0.000 C ATOM 119 C LIG 1 -6.314 3.446 -3.883 0.00 0.00 +0.000 C ATOM 120 C LIG 1 -4.797 3.577 -3.921 0.00 0.00 +0.003 C ENDBRANCH 114 115 ENDBRANCH 11 114 BRANCH 6 121 ATOM 121 C LIG 1 -5.979 0.879 0.941 0.00 0.00 +0.033 C BRANCH 121 122 ATOM 122 C LIG 1 -7.059 1.439 1.883 0.00 0.00 +0.023 C BRANCH 122 123 ATOM 123 C LIG 1 -7.181 2.964 1.889 0.00 0.00 +0.115 C BRANCH 123 124 ATOM 124 N LIG 1 -8.334 3.339 2.688 0.00 0.00 -0.356 N ATOM 125 H LIG 1 -8.095 3.557 3.648 0.00 0.00 +0.162 HD BRANCH 124 126 ATOM 126 C LIG 1 -9.440 3.955 2.219 0.00 0.00 +0.188 C ATOM 127 N LIG 1 -10.210 4.698 2.929 0.00 0.00 -0.269 NA ATOM 128 H LIG 1 -9.844 4.757 3.879 0.00 0.00 +0.190 HD BRANCH 126 129 ATOM 129 N LIG 1 -9.755 3.731 0.931 0.00 0.00 -0.370 N ATOM 130 H LIG 1 -9.761 2.743 0.709 0.00 0.00 +0.159 HD ATOM 131 H LIG 1 -10.672 4.133 0.747 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 -6.593 -2.206 2.798 0.00 0.00 +0.034 C BRANCH 132 134 ATOM 133 C LIG 1 -7.786 -2.706 0.588 0.00 0.00 +0.007 C ATOM 134 C LIG 1 -7.641 -3.065 2.066 0.00 0.00 -0.015 C ATOM 135 C LIG 1 -7.436 -4.565 2.263 0.00 0.00 +0.007 C ENDBRANCH 132 134 ENDBRANCH 1 132 TORSDOF 34