REMARK Name = BDB061519 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.188 3.652 -0.069 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -4.756 2.679 -1.131 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -4.776 2.946 -2.336 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -5.168 1.432 -0.766 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -5.530 0.895 -1.548 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -5.237 0.826 0.560 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -5.063 -0.706 0.457 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -5.594 -1.491 1.241 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -4.180 -1.103 -0.517 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -3.664 -0.408 -1.054 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -3.899 -2.512 -0.822 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -2.559 -2.534 -1.585 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -2.041 -1.510 -2.033 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -2.037 -3.768 -1.866 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -1.593 -3.688 -2.775 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -0.990 -4.376 -1.015 0.00 0.00 +0.159 C ATOM 17 C LIG 1 -0.780 -5.808 -1.570 0.00 0.00 +0.237 C ATOM 18 O LIG 1 -1.753 -6.511 -1.875 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 0.490 -6.316 -1.713 0.00 0.00 -0.288 N ATOM 20 C LIG 1 1.787 -5.634 -1.547 0.00 0.00 +0.162 C ATOM 21 C LIG 1 2.779 -6.804 -1.607 0.00 0.00 +0.033 C ATOM 22 C LIG 1 2.116 -7.801 -2.549 0.00 0.00 +0.021 C ATOM 23 C LIG 1 2.008 -4.604 -2.684 0.00 0.00 +0.234 C ATOM 24 O LIG 1 1.118 -4.326 -3.494 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 3.194 -3.940 -2.807 0.00 0.00 -0.302 N ATOM 26 H LIG 1 3.138 -3.220 -3.519 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 4.306 -3.849 -1.865 0.00 0.00 +0.159 C ATOM 28 C LIG 1 4.029 -2.655 -0.912 0.00 0.00 +0.234 C ATOM 29 O LIG 1 3.034 -2.644 -0.187 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 4.931 -1.629 -0.927 0.00 0.00 -0.302 N ATOM 31 H LIG 1 5.647 -1.571 -1.643 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 4.891 -0.465 -0.034 0.00 0.00 +0.169 C ATOM 33 C LIG 1 5.647 0.660 -0.800 0.00 0.00 +0.234 C ATOM 34 O LIG 1 6.011 0.498 -1.970 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 5.790 1.907 -0.243 0.00 0.00 -0.302 N ATOM 36 H LIG 1 5.944 2.553 -1.023 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 6.811 2.155 0.783 0.00 0.00 +0.159 C ATOM 38 C LIG 1 6.373 3.179 1.850 0.00 0.00 +0.234 C ATOM 39 O LIG 1 6.573 2.934 3.044 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 5.828 4.394 1.561 0.00 0.00 -0.305 N ATOM 41 H LIG 1 5.683 4.894 2.429 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 6.125 5.256 0.429 0.00 0.00 +0.200 C ATOM 43 C LIG 1 5.377 4.893 -0.848 0.00 0.00 +0.231 C ATOM 44 O LIG 1 5.926 4.240 -1.742 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 4.059 5.211 -0.988 0.00 0.00 -0.305 N ATOM 46 H LIG 1 3.683 4.966 -1.897 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 3.246 6.036 -0.114 0.00 0.00 +0.200 C ATOM 48 C LIG 1 3.485 7.524 -0.399 0.00 0.00 +0.231 C ATOM 49 O LIG 1 4.617 7.969 -0.600 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 2.442 8.397 -0.371 0.00 0.00 -0.302 N ATOM 51 H LIG 1 2.706 9.350 -0.628 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 1.006 8.099 -0.473 0.00 0.00 +0.168 C ATOM 53 C LIG 1 0.394 7.856 0.915 0.00 0.00 +0.101 C ATOM 54 S LIG 1 -1.175 6.935 0.788 0.00 0.00 -0.149 S ATOM 55 C LIG 1 -1.585 6.810 2.561 0.00 0.00 +0.164 C ATOM 56 C LIG 1 -3.024 6.340 2.711 0.00 0.00 +0.223 C ATOM 57 O LIG 1 -3.953 7.141 2.843 0.00 0.00 -0.275 OA ATOM 58 N LIG 1 -3.338 5.012 2.675 0.00 0.00 -0.304 N ATOM 59 H LIG 1 -4.333 4.847 2.772 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 -2.437 3.867 2.607 0.00 0.00 +0.156 C ATOM 61 C LIG 1 -3.065 2.662 3.301 0.00 0.00 +0.038 C ATOM 62 C LIG 1 -1.947 3.479 1.193 0.00 0.00 +0.234 C ATOM 63 O LIG 1 -0.749 3.235 1.010 0.00 0.00 -0.274 OA ATOM 64 C LIG 1 0.651 -7.678 -2.194 0.00 0.00 +0.109 C ATOM 65 N LIG 1 -2.791 3.260 0.149 0.00 0.00 -0.302 N ATOM 66 H LIG 1 -2.280 3.010 -0.695 0.00 0.00 +0.150 HD ENDROOT BRANCH 52 67 ATOM 67 C LIG 1 0.354 9.314 -1.166 0.00 0.00 +0.232 C ATOM 68 O LIG 1 0.949 10.375 -1.349 0.00 0.00 -0.274 OA ATOM 69 N LIG 1 -0.933 9.158 -1.583 0.00 0.00 -0.328 N ATOM 70 H LIG 1 -1.394 9.970 -1.973 0.00 0.00 +0.145 HD ATOM 71 H LIG 1 -1.524 8.415 -1.224 0.00 0.00 +0.145 HD ENDBRANCH 52 67 BRANCH 1 72 ATOM 72 C LIG 1 -4.259 5.098 -0.591 0.00 0.00 +0.034 C BRANCH 72 74 ATOM 73 C LIG 1 -5.563 7.080 -1.396 0.00 0.00 +0.007 C ATOM 74 C LIG 1 -5.674 5.653 -0.848 0.00 0.00 -0.015 C ATOM 75 C LIG 1 -6.545 5.647 0.407 0.00 0.00 +0.007 C ENDBRANCH 72 74 ENDBRANCH 1 72 BRANCH 11 76 ATOM 76 C LIG 1 -5.030 -3.095 -1.694 0.00 0.00 +0.067 C BRANCH 76 77 ATOM 77 C LIG 1 -5.434 -4.494 -1.296 0.00 0.00 -0.045 A ATOM 78 C LIG 1 -4.898 -5.604 -1.956 0.00 0.00 +0.004 A ATOM 79 C LIG 1 -5.241 -6.899 -1.562 0.00 0.00 +0.000 A ATOM 80 C LIG 1 -6.134 -7.096 -0.510 0.00 0.00 +0.000 A ATOM 81 C LIG 1 -6.688 -5.997 0.147 0.00 0.00 +0.000 A ATOM 82 C LIG 1 -6.338 -4.702 -0.243 0.00 0.00 +0.004 A ENDBRANCH 76 77 ENDBRANCH 11 76 BRANCH 6 83 ATOM 83 C LIG 1 -6.524 1.208 1.310 0.00 0.00 +0.033 C BRANCH 83 84 ATOM 84 C LIG 1 -7.814 0.806 0.581 0.00 0.00 +0.023 C BRANCH 84 85 ATOM 85 C LIG 1 -9.044 1.081 1.453 0.00 0.00 +0.115 C BRANCH 85 86 ATOM 86 N LIG 1 -10.250 0.651 0.756 0.00 0.00 -0.356 N ATOM 87 H LIG 1 -10.115 -0.223 0.260 0.00 0.00 +0.162 HD BRANCH 86 88 ATOM 88 C LIG 1 -11.477 0.736 1.321 0.00 0.00 +0.188 C ATOM 89 N LIG 1 -12.427 -0.101 1.113 0.00 0.00 -0.269 NA ATOM 90 H LIG 1 -12.114 -0.819 0.458 0.00 0.00 +0.190 HD BRANCH 88 91 ATOM 91 N LIG 1 -11.688 1.774 2.150 0.00 0.00 -0.370 N ATOM 92 H LIG 1 -12.674 1.808 2.392 0.00 0.00 +0.159 HD ATOM 93 H LIG 1 -11.396 2.654 1.746 0.00 0.00 +0.159 HD ENDBRANCH 88 91 ENDBRANCH 86 88 ENDBRANCH 85 86 ENDBRANCH 84 85 ENDBRANCH 83 84 ENDBRANCH 6 83 BRANCH 37 94 ATOM 94 C LIG 1 8.190 2.453 0.165 0.00 0.00 +0.033 C BRANCH 94 95 ATOM 95 C LIG 1 9.373 2.304 1.136 0.00 0.00 +0.023 C BRANCH 95 96 ATOM 96 C LIG 1 9.485 0.880 1.668 0.00 0.00 +0.115 C BRANCH 96 97 ATOM 97 N LIG 1 10.711 0.666 2.414 0.00 0.00 -0.356 N ATOM 98 H LIG 1 11.031 1.491 2.910 0.00 0.00 +0.162 HD BRANCH 97 99 ATOM 99 C LIG 1 10.967 -0.499 3.055 0.00 0.00 +0.188 C ATOM 100 N LIG 1 11.754 -0.610 4.062 0.00 0.00 -0.269 NA ATOM 101 H LIG 1 12.141 0.307 4.292 0.00 0.00 +0.190 HD BRANCH 99 102 ATOM 102 N LIG 1 10.361 -1.608 2.573 0.00 0.00 -0.370 N ATOM 103 H LIG 1 10.791 -2.406 3.038 0.00 0.00 +0.159 HD ATOM 104 H LIG 1 10.497 -1.689 1.572 0.00 0.00 +0.159 HD ENDBRANCH 99 102 ENDBRANCH 97 99 ENDBRANCH 96 97 ENDBRANCH 95 96 ENDBRANCH 94 95 ENDBRANCH 37 94 BRANCH 32 105 ATOM 105 C LIG 1 5.359 -0.829 1.372 0.00 0.00 +0.152 C BRANCH 105 106 ATOM 106 C LIG 1 6.779 -1.330 1.405 0.00 0.00 +0.307 C ATOM 107 O LIG 1 7.544 -1.433 0.460 0.00 0.00 -0.251 OA BRANCH 106 108 ATOM 108 O LIG 1 7.180 -1.634 2.659 0.00 0.00 -0.481 OA ATOM 109 H LIG 1 8.144 -1.852 2.618 0.00 0.00 +0.295 HD ENDBRANCH 106 108 ENDBRANCH 105 106 ENDBRANCH 32 105 BRANCH 27 110 ATOM 110 C LIG 1 5.658 -3.801 -2.601 0.00 0.00 +0.032 C BRANCH 110 111 ATOM 111 C LIG 1 6.091 -5.113 -3.272 0.00 0.00 +0.003 C BRANCH 111 112 ATOM 112 C LIG 1 5.329 -5.447 -4.558 0.00 0.00 +0.015 C BRANCH 112 113 ATOM 113 C LIG 1 5.944 -6.611 -5.342 0.00 0.00 +0.077 C BRANCH 113 114 ATOM 114 N LIG 1 5.911 -7.869 -4.606 0.00 0.00 -0.330 NA ATOM 115 H LIG 1 4.960 -8.069 -4.302 0.00 0.00 +0.118 HD ATOM 116 H LIG 1 6.479 -7.801 -3.764 0.00 0.00 +0.118 HD ENDBRANCH 113 114 ENDBRANCH 112 113 ENDBRANCH 111 112 ENDBRANCH 110 111 ENDBRANCH 27 110 BRANCH 16 117 ATOM 117 C LIG 1 -1.267 -4.395 0.502 0.00 0.00 +0.033 C BRANCH 117 118 ATOM 118 C LIG 1 -2.228 -5.495 0.980 0.00 0.00 +0.023 C BRANCH 118 119 ATOM 119 C LIG 1 -2.697 -5.286 2.423 0.00 0.00 +0.115 C BRANCH 119 120 ATOM 120 N LIG 1 -3.785 -4.325 2.449 0.00 0.00 -0.356 N ATOM 121 H LIG 1 -4.534 -4.589 1.814 0.00 0.00 +0.162 HD BRANCH 120 122 ATOM 122 C LIG 1 -4.269 -3.845 3.615 0.00 0.00 +0.188 C ATOM 123 N LIG 1 -3.706 -3.967 4.759 0.00 0.00 -0.269 NA ATOM 124 H LIG 1 -4.299 -3.539 5.470 0.00 0.00 +0.190 HD BRANCH 122 125 ATOM 125 N LIG 1 -5.441 -3.202 3.432 0.00 0.00 -0.370 N ATOM 126 H LIG 1 -5.463 -2.669 2.556 0.00 0.00 +0.159 HD ATOM 127 H LIG 1 -5.731 -2.609 4.195 0.00 0.00 +0.159 HD ENDBRANCH 122 125 ENDBRANCH 120 122 ENDBRANCH 119 120 ENDBRANCH 118 119 ENDBRANCH 117 118 ENDBRANCH 16 117 TORSDOF 31