REMARK Name = BDB058274 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.139 0.463 2.529 0.00 0.00 +0.086 C ATOM 2 C LIG 1 -0.910 0.095 3.999 0.00 0.00 +0.029 C ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 0.260 -1.284 1.460 0.00 0.00 +0.229 C ATOM 4 N LIG 1 -0.001 0.049 1.713 0.00 0.00 -0.310 N ATOM 5 H LIG 1 0.300 0.696 0.982 0.00 0.00 +0.149 HD ATOM 6 O LIG 1 -0.414 -2.208 1.910 0.00 0.00 -0.274 OA BRANCH 3 7 ATOM 7 C LIG 1 1.446 -1.517 0.542 0.00 0.00 +0.204 C BRANCH 7 8 ATOM 8 N LIG 1 2.797 -1.091 1.064 0.00 0.00 -0.171 NA BRANCH 8 9 ATOM 9 S LIG 1 3.160 -1.829 2.572 0.00 0.00 +0.029 S ATOM 10 O LIG 1 2.200 -1.375 3.552 0.00 0.00 -0.158 OA ATOM 11 O LIG 1 3.380 -3.235 2.324 0.00 0.00 -0.158 OA ATOM 12 C LIG 1 4.720 -1.099 3.028 0.00 0.00 +0.215 C ENDBRANCH 8 9 BRANCH 8 13 ATOM 13 C LIG 1 3.835 -1.256 -0.006 0.00 0.00 +0.131 C BRANCH 13 14 ATOM 14 C LIG 1 4.667 0.038 -0.198 0.00 0.00 +0.089 C BRANCH 14 16 ATOM 15 C LIG 1 7.087 0.256 -0.789 0.00 0.00 +0.229 C ATOM 16 N LIG 1 5.827 -0.238 -1.056 0.00 0.00 -0.310 N ATOM 17 H LIG 1 5.670 -0.743 -1.924 0.00 0.00 +0.149 HD ATOM 18 O LIG 1 7.336 0.940 0.203 0.00 0.00 -0.274 OA BRANCH 15 19 ATOM 19 C LIG 1 8.157 -0.113 -1.807 0.00 0.00 +0.204 C BRANCH 19 20 ATOM 20 N LIG 1 9.456 -0.502 -1.196 0.00 0.00 -0.171 NA BRANCH 20 21 ATOM 21 S LIG 1 9.485 -1.920 -0.290 0.00 0.00 +0.029 S ATOM 22 O LIG 1 10.873 -2.316 -0.150 0.00 0.00 -0.158 OA ATOM 23 O LIG 1 8.525 -2.826 -0.884 0.00 0.00 -0.158 OA ATOM 24 C LIG 1 8.892 -1.475 1.334 0.00 0.00 +0.215 C ENDBRANCH 20 21 BRANCH 20 25 ATOM 25 C LIG 1 10.335 0.649 -0.828 0.00 0.00 +0.132 C BRANCH 25 26 ATOM 26 C LIG 1 11.739 0.585 -1.487 0.00 0.00 +0.093 C BRANCH 26 28 ATOM 27 C LIG 1 13.833 -0.154 -0.328 0.00 0.00 +0.229 C ATOM 28 N LIG 1 12.569 -0.409 -0.810 0.00 0.00 -0.310 N ATOM 29 H LIG 1 12.176 -1.349 -0.712 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 14.395 0.930 -0.477 0.00 0.00 -0.274 OA BRANCH 27 31 ATOM 31 C LIG 1 14.425 -1.296 0.501 0.00 0.00 +0.205 C BRANCH 31 32 ATOM 32 N LIG 1 15.892 -1.359 0.359 0.00 0.00 -0.166 NA BRANCH 32 33 ATOM 33 S LIG 1 16.537 -2.394 -0.800 0.00 0.00 +0.061 S ATOM 34 O LIG 1 15.647 -2.415 -1.941 0.00 0.00 -0.153 OA ATOM 35 O LIG 1 17.947 -2.090 -0.943 0.00 0.00 -0.153 OA BRANCH 33 36 ATOM 36 C LIG 1 16.419 -3.991 -0.012 0.00 0.00 +0.106 A ATOM 37 C LIG 1 15.278 -4.777 -0.206 0.00 0.00 +0.030 A ATOM 38 C LIG 1 15.186 -6.026 0.416 0.00 0.00 +0.022 A ATOM 39 C LIG 1 16.235 -6.481 1.214 0.00 0.00 +0.041 A ATOM 40 CL LIG 1 16.111 -8.009 1.994 0.00 0.00 -0.084 Cl ATOM 41 C LIG 1 17.387 -5.714 1.380 0.00 0.00 +0.022 A ATOM 42 C LIG 1 17.488 -4.468 0.755 0.00 0.00 +0.030 A ENDBRANCH 33 36 ENDBRANCH 32 33 BRANCH 32 43 ATOM 43 C LIG 1 16.698 -1.027 1.563 0.00 0.00 +0.132 C BRANCH 43 44 ATOM 44 C LIG 1 17.406 0.333 1.364 0.00 0.00 +0.089 C BRANCH 44 47 ATOM 45 C LIG 1 14.658 2.904 1.974 0.00 0.00 +0.109 C ATOM 46 C LIG 1 15.632 1.808 2.321 0.00 0.00 +0.210 C ATOM 47 N LIG 1 16.452 1.442 1.278 0.00 0.00 -0.311 N ATOM 48 H LIG 1 16.016 1.551 0.359 0.00 0.00 +0.149 HD ATOM 49 O LIG 1 15.652 1.290 3.434 0.00 0.00 -0.276 OA ENDBRANCH 44 47 BRANCH 44 50 ATOM 50 C LIG 1 18.494 0.550 2.436 0.00 0.00 +0.026 C BRANCH 50 51 ATOM 51 C LIG 1 19.373 1.800 2.222 0.00 0.00 -0.015 C ATOM 52 C LIG 1 20.316 1.980 3.416 0.00 0.00 +0.007 C ATOM 53 C LIG 1 20.193 1.717 0.931 0.00 0.00 +0.007 C ENDBRANCH 50 51 ENDBRANCH 44 50 ENDBRANCH 43 44 ENDBRANCH 32 43 ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 26 28 BRANCH 26 54 ATOM 54 C LIG 1 11.650 0.328 -3.006 0.00 0.00 +0.058 C BRANCH 54 55 ATOM 55 C LIG 1 12.867 0.801 -3.767 0.00 0.00 -0.046 A ATOM 56 C LIG 1 13.970 -0.042 -3.945 0.00 0.00 +0.004 A ATOM 57 C LIG 1 15.104 0.408 -4.622 0.00 0.00 +0.000 A ATOM 58 C LIG 1 15.144 1.702 -5.139 0.00 0.00 +0.000 A ATOM 59 C LIG 1 14.050 2.548 -4.973 0.00 0.00 +0.000 A ATOM 60 C LIG 1 12.918 2.103 -4.286 0.00 0.00 +0.004 A ENDBRANCH 54 55 ENDBRANCH 26 54 ENDBRANCH 25 26 ENDBRANCH 20 25 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 14 16 BRANCH 14 61 ATOM 61 C LIG 1 3.817 1.187 -0.771 0.00 0.00 +0.035 C BRANCH 61 62 ATOM 62 C LIG 1 4.571 2.515 -0.781 0.00 0.00 +0.122 C BRANCH 62 63 ATOM 63 C LIG 1 3.683 3.654 -1.199 0.00 0.00 +0.305 C ATOM 64 O LIG 1 2.684 4.049 -0.622 0.00 0.00 -0.251 OA BRANCH 63 65 ATOM 65 O LIG 1 4.122 4.258 -2.323 0.00 0.00 -0.481 OA ATOM 66 H LIG 1 3.465 4.967 -2.489 0.00 0.00 +0.295 HD ENDBRANCH 63 65 ENDBRANCH 62 63 ENDBRANCH 61 62 ENDBRANCH 14 61 ENDBRANCH 13 14 ENDBRANCH 8 13 ENDBRANCH 7 8 ENDBRANCH 3 7 ENDBRANCH 1 4 BRANCH 1 67 ATOM 67 C LIG 1 -1.376 1.985 2.425 0.00 0.00 +0.131 C BRANCH 67 68 ATOM 68 N LIG 1 -1.909 2.375 1.100 0.00 0.00 -0.171 NA BRANCH 68 69 ATOM 69 S LIG 1 -0.911 2.917 -0.127 0.00 0.00 +0.029 S ATOM 70 O LIG 1 0.224 2.019 -0.196 0.00 0.00 -0.158 OA ATOM 71 O LIG 1 -1.734 3.197 -1.287 0.00 0.00 -0.158 OA ATOM 72 C LIG 1 -0.357 4.484 0.518 0.00 0.00 +0.215 C ENDBRANCH 68 69 BRANCH 68 73 ATOM 73 C LIG 1 -3.367 2.531 0.959 0.00 0.00 +0.204 C BRANCH 73 74 ATOM 74 C LIG 1 -3.959 1.513 -0.017 0.00 0.00 +0.229 C ATOM 75 N LIG 1 -5.086 1.945 -0.678 0.00 0.00 -0.310 N ATOM 76 H LIG 1 -5.421 2.886 -0.520 0.00 0.00 +0.149 HD ATOM 77 O LIG 1 -3.511 0.377 -0.143 0.00 0.00 -0.274 OA BRANCH 75 78 ATOM 78 C LIG 1 -5.853 1.119 -1.619 0.00 0.00 +0.089 C BRANCH 78 79 ATOM 79 C LIG 1 -5.043 0.720 -2.869 0.00 0.00 +0.023 C BRANCH 79 80 ATOM 80 C LIG 1 -4.460 1.936 -3.599 0.00 0.00 +0.003 C BRANCH 80 81 ATOM 81 C LIG 1 -3.798 1.540 -4.922 0.00 0.00 +0.015 C BRANCH 81 82 ATOM 82 C LIG 1 -3.223 2.733 -5.691 0.00 0.00 +0.077 C BRANCH 82 83 ATOM 83 N LIG 1 -2.021 3.270 -5.059 0.00 0.00 -0.330 NA ATOM 84 H LIG 1 -2.223 3.547 -4.099 0.00 0.00 +0.118 HD ATOM 85 H LIG 1 -1.730 4.112 -5.549 0.00 0.00 +0.118 HD ENDBRANCH 82 83 ENDBRANCH 81 82 ENDBRANCH 80 81 ENDBRANCH 79 80 ENDBRANCH 78 79 BRANCH 78 86 ATOM 86 C LIG 1 -6.503 -0.128 -0.955 0.00 0.00 +0.131 C BRANCH 86 87 ATOM 87 N LIG 1 -7.336 0.290 0.224 0.00 0.00 -0.171 NA BRANCH 87 88 ATOM 88 S LIG 1 -7.291 -0.721 1.591 0.00 0.00 +0.029 S ATOM 89 O LIG 1 -7.562 -2.075 1.177 0.00 0.00 -0.158 OA ATOM 90 O LIG 1 -8.100 -0.070 2.604 0.00 0.00 -0.158 OA ATOM 91 C LIG 1 -5.600 -0.625 2.137 0.00 0.00 +0.215 C ENDBRANCH 87 88 BRANCH 87 92 ATOM 92 C LIG 1 -8.733 0.678 -0.162 0.00 0.00 +0.204 C BRANCH 92 93 ATOM 93 C LIG 1 -9.709 -0.480 -0.368 0.00 0.00 +0.229 C ATOM 94 N LIG 1 -10.789 -0.486 0.487 0.00 0.00 -0.310 N ATOM 95 H LIG 1 -10.945 0.356 1.044 0.00 0.00 +0.149 HD ATOM 96 O LIG 1 -9.547 -1.325 -1.247 0.00 0.00 -0.274 OA BRANCH 94 97 ATOM 97 C LIG 1 -11.835 -1.496 0.440 0.00 0.00 +0.089 C BRANCH 97 98 ATOM 98 C LIG 1 -11.464 -2.756 1.259 0.00 0.00 +0.026 C BRANCH 98 99 ATOM 99 C LIG 1 -10.825 -2.564 2.652 0.00 0.00 -0.015 C ATOM 100 C LIG 1 -11.691 -1.797 3.647 0.00 0.00 +0.007 C ATOM 101 C LIG 1 -10.461 -3.934 3.239 0.00 0.00 +0.007 C ENDBRANCH 98 99 ENDBRANCH 97 98 BRANCH 97 102 ATOM 102 C LIG 1 -13.247 -0.962 0.810 0.00 0.00 +0.131 C BRANCH 102 103 ATOM 103 N LIG 1 -13.754 0.236 0.054 0.00 0.00 -0.171 NA BRANCH 103 104 ATOM 104 S LIG 1 -13.386 1.780 0.651 0.00 0.00 +0.033 S ATOM 105 O LIG 1 -14.041 2.752 -0.194 0.00 0.00 -0.158 OA ATOM 106 O LIG 1 -11.946 1.840 0.826 0.00 0.00 -0.158 OA BRANCH 104 107 ATOM 107 C LIG 1 -14.099 1.871 2.295 0.00 0.00 +0.188 C BRANCH 107 108 ATOM 108 C LIG 1 -15.613 1.739 2.489 0.00 0.00 +0.005 C ATOM 109 C LIG 1 -16.442 2.719 1.665 0.00 0.00 +0.009 C ATOM 110 C LIG 1 -16.134 0.311 2.349 0.00 0.00 +0.009 C ENDBRANCH 107 108 ENDBRANCH 104 107 ENDBRANCH 103 104 BRANCH 103 111 ATOM 111 C LIG 1 -13.572 0.100 -1.440 0.00 0.00 +0.204 C BRANCH 111 112 ATOM 112 C LIG 1 -14.758 0.527 -2.290 0.00 0.00 +0.229 C ATOM 113 N LIG 1 -15.931 0.702 -1.595 0.00 0.00 -0.310 N ATOM 114 H LIG 1 -15.873 0.486 -0.608 0.00 0.00 +0.149 HD ATOM 115 O LIG 1 -14.677 0.616 -3.514 0.00 0.00 -0.274 OA BRANCH 113 116 ATOM 116 C LIG 1 -17.256 0.744 -2.202 0.00 0.00 +0.086 C ATOM 117 C LIG 1 -17.399 1.802 -3.293 0.00 0.00 +0.029 C BRANCH 116 118 ATOM 118 C LIG 1 -17.685 -0.651 -2.708 0.00 0.00 +0.131 C BRANCH 118 119 ATOM 119 N LIG 1 -17.899 -1.567 -1.525 0.00 0.00 -0.171 NA BRANCH 119 120 ATOM 120 S LIG 1 -16.985 -2.997 -1.528 0.00 0.00 +0.029 S ATOM 121 O LIG 1 -15.698 -2.710 -2.124 0.00 0.00 -0.158 OA ATOM 122 O LIG 1 -17.838 -4.052 -2.031 0.00 0.00 -0.158 OA ATOM 123 C LIG 1 -16.659 -3.282 0.203 0.00 0.00 +0.215 C ENDBRANCH 119 120 BRANCH 119 124 ATOM 124 C LIG 1 -19.352 -1.678 -1.206 0.00 0.00 +0.204 C BRANCH 124 125 ATOM 125 C LIG 1 -19.702 -2.514 0.008 0.00 0.00 +0.226 C ATOM 126 O LIG 1 -19.574 -2.113 1.162 0.00 0.00 -0.275 OA ATOM 127 N LIG 1 -20.114 -3.790 -0.261 0.00 0.00 -0.328 N ATOM 128 H LIG 1 -20.241 -4.385 0.552 0.00 0.00 +0.145 HD ATOM 129 H LIG 1 -19.760 -4.248 -1.101 0.00 0.00 +0.145 HD ENDBRANCH 124 125 ENDBRANCH 119 124 ENDBRANCH 118 119 ENDBRANCH 116 118 ENDBRANCH 113 116 ENDBRANCH 111 112 ENDBRANCH 103 111 ENDBRANCH 102 103 ENDBRANCH 97 102 ENDBRANCH 94 97 ENDBRANCH 92 93 ENDBRANCH 87 92 ENDBRANCH 86 87 ENDBRANCH 78 86 ENDBRANCH 75 78 ENDBRANCH 73 74 ENDBRANCH 68 73 ENDBRANCH 67 68 ENDBRANCH 1 67 TORSDOF 60