REMARK Name = BDB062985 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.558 1.785 -1.273 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -1.953 0.741 -0.588 0.00 0.00 -0.303 N ATOM 3 H LIG 1 -2.098 0.675 0.414 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -2.615 1.851 -2.494 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -0.888 -0.059 -1.189 0.00 0.00 +0.156 C ATOM 6 C LIG 1 0.332 0.140 -0.290 0.00 0.00 +0.038 C BRANCH 5 7 ATOM 7 C LIG 1 -1.272 -1.554 -1.393 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -0.205 -2.437 -1.376 0.00 0.00 -0.302 N ATOM 9 H LIG 1 0.681 -2.124 -0.993 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -2.421 -1.941 -1.601 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -0.356 -3.884 -1.557 0.00 0.00 +0.160 C BRANCH 11 12 ATOM 12 C LIG 1 0.801 -4.542 -0.754 0.00 0.00 +0.234 C ATOM 13 N LIG 1 0.919 -4.036 0.542 0.00 0.00 -0.302 N ATOM 14 H LIG 1 0.174 -3.397 0.788 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 1.524 -5.436 -1.169 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 1.262 -4.934 1.657 0.00 0.00 +0.159 C BRANCH 16 17 ATOM 17 C LIG 1 2.501 -5.836 1.455 0.00 0.00 +0.231 C ATOM 18 O LIG 1 2.485 -7.057 1.616 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 3.694 -5.212 1.199 0.00 0.00 -0.328 N ATOM 20 H LIG 1 4.421 -5.913 1.015 0.00 0.00 +0.145 HD ATOM 21 H LIG 1 3.696 -4.354 0.671 0.00 0.00 +0.145 HD ENDBRANCH 16 17 BRANCH 16 22 ATOM 22 C LIG 1 0.032 -5.774 2.060 0.00 0.00 +0.032 C BRANCH 22 23 ATOM 23 C LIG 1 0.095 -6.447 3.446 0.00 0.00 +0.004 C BRANCH 23 24 ATOM 24 C LIG 1 0.638 -5.591 4.592 0.00 0.00 +0.019 C BRANCH 24 25 ATOM 25 C LIG 1 -0.209 -4.356 4.859 0.00 0.00 +0.103 C BRANCH 25 26 ATOM 26 N LIG 1 0.431 -3.433 5.776 0.00 0.00 -0.326 N ATOM 27 H LIG 1 1.246 -2.944 5.431 0.00 0.00 +0.148 HD BRANCH 26 28 ATOM 28 C LIG 1 0.274 -3.336 7.124 0.00 0.00 +0.135 C ATOM 29 S LIG 1 -0.409 -4.496 8.112 0.00 0.00 -0.019 S BRANCH 28 30 ATOM 30 N LIG 1 0.743 -2.193 7.717 0.00 0.00 -0.297 N ATOM 31 H LIG 1 0.778 -2.268 8.731 0.00 0.00 +0.154 HD BRANCH 30 32 ATOM 32 C LIG 1 0.897 -0.885 7.197 0.00 0.00 +0.033 A ATOM 33 C LIG 1 0.489 -0.500 5.913 0.00 0.00 +0.038 A ATOM 34 C LIG 1 0.604 0.830 5.554 0.00 0.00 +0.068 A ATOM 35 C LIG 1 0.157 1.449 4.313 0.00 0.00 +0.341 C ATOM 36 O LIG 1 0.492 2.767 4.415 0.00 0.00 -0.440 OA ATOM 37 C LIG 1 0.908 3.137 5.765 0.00 0.00 +0.196 C ATOM 38 C LIG 1 -0.226 3.973 6.345 0.00 0.00 +0.047 A ATOM 39 C LIG 1 -0.047 5.344 6.541 0.00 0.00 +0.140 A ATOM 40 C LIG 1 -1.080 6.143 7.042 0.00 0.00 +0.092 A ATOM 41 C LIG 1 -2.308 5.570 7.343 0.00 0.00 +0.120 A ATOM 42 C LIG 1 -2.525 4.215 7.152 0.00 0.00 +0.046 A ATOM 43 O LIG 1 1.109 6.013 6.231 0.00 0.00 -0.455 OA ATOM 44 C LIG 1 2.206 5.296 5.832 0.00 0.00 +0.140 A ATOM 45 C LIG 1 3.369 6.050 5.643 0.00 0.00 +0.092 A ATOM 46 C LIG 1 4.542 5.416 5.260 0.00 0.00 +0.120 A ATOM 47 C LIG 1 4.573 4.043 5.071 0.00 0.00 +0.046 A ATOM 48 C LIG 1 3.409 3.294 5.248 0.00 0.00 +0.015 A ATOM 49 C LIG 1 -1.486 3.419 6.664 0.00 0.00 +0.015 A ATOM 50 C LIG 1 2.197 3.914 5.617 0.00 0.00 +0.047 A ATOM 51 O LIG 1 -0.485 0.904 3.443 0.00 0.00 -0.245 OA ATOM 52 C LIG 1 1.059 1.798 6.425 0.00 0.00 +0.019 A ATOM 53 C LIG 1 1.487 1.448 7.691 0.00 0.00 +0.011 A ATOM 54 C LIG 1 1.412 0.097 8.073 0.00 0.00 +0.024 A BRANCH 41 55 ATOM 55 O LIG 1 -3.296 6.390 7.804 0.00 0.00 -0.507 OA ATOM 56 H LIG 1 -4.116 5.872 7.901 0.00 0.00 +0.292 HD ENDBRANCH 41 55 BRANCH 46 57 ATOM 57 O LIG 1 5.694 6.111 5.062 0.00 0.00 -0.507 OA ATOM 58 H LIG 1 5.470 7.048 4.912 0.00 0.00 +0.292 HD ENDBRANCH 46 57 ENDBRANCH 30 32 ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 16 22 ENDBRANCH 13 16 ENDBRANCH 11 12 BRANCH 11 59 ATOM 59 C LIG 1 -0.440 -4.233 -3.050 0.00 0.00 +0.057 C BRANCH 59 60 ATOM 60 C LIG 1 -0.495 -5.710 -3.477 0.00 0.00 +0.208 C BRANCH 60 61 ATOM 61 C LIG 1 -1.384 -6.523 -2.573 0.00 0.00 +0.319 C ATOM 62 O LIG 1 -1.103 -6.923 -1.451 0.00 0.00 -0.250 OA BRANCH 61 63 ATOM 63 O LIG 1 -2.598 -6.763 -3.098 0.00 0.00 -0.480 OA ATOM 64 H LIG 1 -3.027 -7.342 -2.429 0.00 0.00 +0.295 HD ENDBRANCH 61 63 ENDBRANCH 60 61 BRANCH 60 65 ATOM 65 C LIG 1 0.851 -6.375 -3.660 0.00 0.00 +0.319 C ATOM 66 O LIG 1 1.077 -7.580 -3.648 0.00 0.00 -0.250 OA BRANCH 65 67 ATOM 67 O LIG 1 1.862 -5.529 -3.932 0.00 0.00 -0.480 OA ATOM 68 H LIG 1 2.652 -6.095 -3.791 0.00 0.00 +0.295 HD ENDBRANCH 65 67 ENDBRANCH 60 65 ENDBRANCH 59 60 ENDBRANCH 11 59 ENDBRANCH 8 11 ENDBRANCH 5 7 ENDBRANCH 2 5 BRANCH 1 69 ATOM 69 C LIG 1 -3.069 2.903 -0.331 0.00 0.00 +0.169 C BRANCH 69 71 ATOM 70 C LIG 1 -1.008 4.334 -0.451 0.00 0.00 +0.234 C ATOM 71 N LIG 1 -1.861 3.514 0.249 0.00 0.00 -0.302 N ATOM 72 H LIG 1 -1.615 3.258 1.204 0.00 0.00 +0.150 HD ATOM 73 O LIG 1 -1.288 4.810 -1.552 0.00 0.00 -0.274 OA BRANCH 70 74 ATOM 74 C LIG 1 0.323 4.643 0.260 0.00 0.00 +0.169 C BRANCH 74 76 ATOM 75 C LIG 1 2.683 4.427 -0.362 0.00 0.00 +0.234 C ATOM 76 N LIG 1 1.382 4.705 -0.756 0.00 0.00 -0.302 N ATOM 77 H LIG 1 1.356 5.588 -1.273 0.00 0.00 +0.150 HD ATOM 78 O LIG 1 3.342 5.225 0.299 0.00 0.00 -0.274 OA BRANCH 75 79 ATOM 79 C LIG 1 3.085 2.967 -0.657 0.00 0.00 +0.163 C BRANCH 79 81 ATOM 80 C LIG 1 3.600 3.128 -3.103 0.00 0.00 +0.234 C ATOM 81 N LIG 1 2.839 2.655 -2.065 0.00 0.00 -0.302 N ATOM 82 H LIG 1 2.085 2.000 -2.287 0.00 0.00 +0.150 HD ATOM 83 O LIG 1 4.573 3.859 -2.926 0.00 0.00 -0.274 OA BRANCH 80 84 ATOM 84 C LIG 1 3.154 2.704 -4.529 0.00 0.00 +0.159 C BRANCH 84 86 ATOM 85 C LIG 1 2.299 0.364 -4.154 0.00 0.00 +0.231 C ATOM 86 N LIG 1 3.184 1.240 -4.751 0.00 0.00 -0.303 N ATOM 87 H LIG 1 3.579 0.943 -5.630 0.00 0.00 +0.149 HD ATOM 88 O LIG 1 1.612 0.690 -3.191 0.00 0.00 -0.274 OA BRANCH 85 89 ATOM 89 C LIG 1 2.170 -0.991 -4.846 0.00 0.00 +0.200 C BRANCH 89 91 ATOM 90 C LIG 1 -0.148 -0.926 -5.674 0.00 0.00 +0.234 C ATOM 91 N LIG 1 1.213 -0.836 -5.931 0.00 0.00 -0.305 N ATOM 92 H LIG 1 1.521 -1.060 -6.869 0.00 0.00 +0.149 HD ATOM 93 O LIG 1 -0.574 -1.298 -4.588 0.00 0.00 -0.274 OA BRANCH 90 96 ATOM 94 C LIG 1 -3.304 -1.489 -6.750 0.00 0.00 +0.237 C ATOM 95 N LIG 1 -2.451 -0.396 -6.534 0.00 0.00 -0.288 N ATOM 96 C LIG 1 -1.045 -0.633 -6.899 0.00 0.00 +0.162 C ATOM 97 C LIG 1 -0.609 0.627 -7.650 0.00 0.00 +0.033 C ATOM 98 C LIG 1 -1.907 1.147 -8.243 0.00 0.00 +0.021 C ATOM 99 C LIG 1 -2.897 0.847 -7.137 0.00 0.00 +0.109 C ATOM 100 O LIG 1 -3.652 -1.802 -7.891 0.00 0.00 -0.274 OA BRANCH 94 101 ATOM 101 C LIG 1 -3.534 -2.376 -5.496 0.00 0.00 +0.162 C BRANCH 101 104 ATOM 102 C LIG 1 -5.144 -0.296 -2.768 0.00 0.00 +0.109 C ATOM 103 C LIG 1 -4.884 -0.771 -4.171 0.00 0.00 +0.211 C ATOM 104 N LIG 1 -3.768 -1.558 -4.307 0.00 0.00 -0.304 N ATOM 105 H LIG 1 -3.225 -1.781 -3.477 0.00 0.00 +0.149 HD ATOM 106 O LIG 1 -5.647 -0.496 -5.093 0.00 0.00 -0.276 OA ENDBRANCH 101 104 BRANCH 101 107 ATOM 107 C LIG 1 -4.602 -3.486 -5.665 0.00 0.00 +0.012 C ATOM 108 C LIG 1 -4.766 -4.287 -4.366 0.00 0.00 +0.009 C ATOM 109 C LIG 1 -4.262 -4.471 -6.793 0.00 0.00 +0.009 C ENDBRANCH 101 107 ENDBRANCH 94 101 ENDBRANCH 90 96 ENDBRANCH 89 91 ENDBRANCH 85 89 ENDBRANCH 84 86 BRANCH 84 110 ATOM 110 C LIG 1 1.807 3.302 -4.980 0.00 0.00 +0.041 C BRANCH 110 111 ATOM 111 C LIG 1 1.811 4.834 -5.088 0.00 0.00 +0.098 C BRANCH 111 112 ATOM 112 C LIG 1 1.015 5.471 -3.972 0.00 0.00 +0.211 C ATOM 113 O LIG 1 1.520 6.149 -3.083 0.00 0.00 -0.276 OA ATOM 114 N LIG 1 -0.327 5.255 -4.034 0.00 0.00 -0.329 N ATOM 115 H LIG 1 -0.795 5.314 -3.112 0.00 0.00 +0.145 HD ATOM 116 H LIG 1 -0.710 4.508 -4.606 0.00 0.00 +0.145 HD ENDBRANCH 111 112 ENDBRANCH 110 111 ENDBRANCH 84 110 ENDBRANCH 80 84 ENDBRANCH 79 81 BRANCH 79 117 ATOM 117 C LIG 1 4.479 2.547 -0.149 0.00 0.00 +0.067 C BRANCH 117 118 ATOM 118 C LIG 1 4.370 1.319 0.741 0.00 0.00 -0.045 A ATOM 119 C LIG 1 3.947 0.088 0.212 0.00 0.00 +0.005 A ATOM 120 C LIG 1 3.735 -1.010 1.052 0.00 0.00 +0.020 A ATOM 121 C LIG 1 3.966 -0.887 2.421 0.00 0.00 +0.041 A ATOM 122 CL LIG 1 3.627 -2.208 3.466 0.00 0.00 -0.084 Cl ATOM 123 C LIG 1 4.430 0.311 2.950 0.00 0.00 +0.020 A ATOM 124 C LIG 1 4.627 1.413 2.115 0.00 0.00 +0.005 A ENDBRANCH 117 118 ENDBRANCH 79 117 ENDBRANCH 75 79 ENDBRANCH 74 76 BRANCH 74 125 ATOM 125 C LIG 1 0.188 5.949 1.046 0.00 0.00 +0.152 C BRANCH 125 126 ATOM 126 C LIG 1 -0.477 5.687 2.366 0.00 0.00 +0.307 C ATOM 127 O LIG 1 -0.963 4.632 2.738 0.00 0.00 -0.251 OA BRANCH 126 128 ATOM 128 O LIG 1 -0.469 6.777 3.157 0.00 0.00 -0.481 OA ATOM 129 H LIG 1 -0.706 6.453 4.048 0.00 0.00 +0.295 HD ENDBRANCH 126 128 ENDBRANCH 125 126 ENDBRANCH 74 125 ENDBRANCH 70 74 ENDBRANCH 69 71 BRANCH 69 130 ATOM 130 C LIG 1 -3.986 3.887 -1.059 0.00 0.00 +0.152 C BRANCH 130 131 ATOM 131 C LIG 1 -5.418 3.530 -0.767 0.00 0.00 +0.307 C ATOM 132 O LIG 1 -5.864 3.432 0.369 0.00 0.00 -0.251 OA BRANCH 131 133 ATOM 133 O LIG 1 -6.191 3.347 -1.858 0.00 0.00 -0.481 OA ATOM 134 H LIG 1 -5.727 3.451 -2.716 0.00 0.00 +0.295 HD ENDBRANCH 131 133 ENDBRANCH 130 131 ENDBRANCH 69 130 ENDBRANCH 1 69 TORSDOF 47