REMARK Name = BDB060279 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.844 2.752 -0.432 0.00 0.00 +0.161 C ATOM 2 C LIG 1 -1.145 3.737 -1.562 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -1.606 4.906 -1.708 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 0.076 3.368 -2.030 0.00 0.00 -0.302 N ATOM 5 H LIG 1 0.586 4.257 -2.230 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 0.245 2.557 -3.312 0.00 0.00 +0.170 C ATOM 7 C LIG 1 1.810 2.105 -3.272 0.00 0.00 +0.237 C ATOM 8 O LIG 1 2.348 1.961 -2.138 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 2.445 2.107 -4.517 0.00 0.00 -0.286 N ATOM 10 C LIG 1 3.070 0.826 -5.073 0.00 0.00 +0.165 C ATOM 11 C LIG 1 4.556 1.017 -4.852 0.00 0.00 +0.070 C ATOM 12 C LIG 1 4.784 2.449 -5.245 0.00 0.00 +0.186 C ATOM 13 F LIG 1 5.941 2.905 -4.729 0.00 0.00 -0.244 F ATOM 14 C LIG 1 2.489 -0.580 -5.156 0.00 0.00 +0.234 C ATOM 15 O LIG 1 1.279 -0.755 -4.939 0.00 0.00 -0.274 OA ATOM 16 N LIG 1 3.562 -1.433 -5.203 0.00 0.00 -0.302 N ATOM 17 H LIG 1 3.371 -2.056 -6.049 0.00 0.00 +0.150 HD ATOM 18 C LIG 1 3.592 -2.510 -4.191 0.00 0.00 +0.159 C ATOM 19 C LIG 1 2.887 -3.874 -4.551 0.00 0.00 +0.234 C ATOM 20 O LIG 1 3.066 -4.338 -5.697 0.00 0.00 -0.274 OA ATOM 21 N LIG 1 2.368 -4.566 -3.497 0.00 0.00 -0.300 N ATOM 22 H LIG 1 3.068 -5.277 -3.138 0.00 0.00 +0.150 HD ATOM 23 C LIG 1 1.008 -5.229 -3.435 0.00 0.00 +0.187 C ATOM 24 C LIG 1 0.949 -5.559 -1.886 0.00 0.00 +0.236 C ATOM 25 O LIG 1 2.017 -5.779 -1.258 0.00 0.00 -0.274 OA ATOM 26 N LIG 1 -0.190 -5.779 -1.189 0.00 0.00 -0.305 N ATOM 27 H LIG 1 0.070 -5.890 -0.211 0.00 0.00 +0.149 HD ATOM 28 C LIG 1 -1.408 -6.532 -1.493 0.00 0.00 +0.200 C ATOM 29 C LIG 1 -2.690 -5.741 -2.051 0.00 0.00 +0.231 C ATOM 30 O LIG 1 -2.676 -5.306 -3.237 0.00 0.00 -0.274 OA ATOM 31 N LIG 1 -3.727 -5.386 -1.149 0.00 0.00 -0.303 N ATOM 32 H LIG 1 -4.382 -4.898 -1.712 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 -3.913 -5.956 0.190 0.00 0.00 +0.159 C ATOM 34 C LIG 1 -5.377 -5.766 0.815 0.00 0.00 +0.234 C ATOM 35 O LIG 1 -5.977 -6.799 1.235 0.00 0.00 -0.274 OA ATOM 36 N LIG 1 -6.044 -4.617 0.811 0.00 0.00 -0.302 N ATOM 37 H LIG 1 -6.589 -4.588 1.636 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 -6.142 -3.342 0.052 0.00 0.00 +0.164 C ATOM 39 C LIG 1 -5.076 -2.358 0.410 0.00 0.00 +0.090 C ATOM 40 C LIG 1 -5.391 -0.953 0.109 0.00 0.00 +0.085 A ATOM 41 N LIG 1 -5.514 -0.066 1.157 0.00 0.00 -0.134 NA ATOM 42 N LIG 1 -5.256 1.134 0.672 0.00 0.00 -0.065 NA ATOM 43 N LIG 1 -4.934 0.914 -0.647 0.00 0.00 -0.251 N ATOM 44 C LIG 1 -3.982 1.734 -1.377 0.00 0.00 +0.147 C ATOM 45 C LIG 1 -5.477 -0.257 -1.053 0.00 0.00 +0.133 A ATOM 46 C LIG 1 3.556 3.116 -4.532 0.00 0.00 +0.145 C ATOM 47 C LIG 1 -3.351 2.881 -0.610 0.00 0.00 +0.055 C ENDROOT BRANCH 38 48 ATOM 48 C LIG 1 -6.314 -3.587 -1.529 0.00 0.00 +0.231 C ATOM 49 O LIG 1 -5.512 -3.045 -2.312 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 -7.340 -4.404 -1.876 0.00 0.00 -0.328 N ATOM 51 H LIG 1 -8.170 -4.288 -1.283 0.00 0.00 +0.145 HD ATOM 52 H LIG 1 -7.556 -4.192 -2.846 0.00 0.00 +0.145 HD ENDBRANCH 38 48 BRANCH 1 54 ATOM 53 C LIG 1 -1.581 2.862 2.073 0.00 0.00 +0.231 C ATOM 54 N LIG 1 -1.371 3.429 0.810 0.00 0.00 -0.303 N ATOM 55 H LIG 1 -1.188 4.423 0.752 0.00 0.00 +0.149 HD ATOM 56 O LIG 1 -2.271 1.811 2.173 0.00 0.00 -0.274 OA BRANCH 53 57 ATOM 57 C LIG 1 -0.852 3.564 3.247 0.00 0.00 +0.200 C BRANCH 57 59 ATOM 58 C LIG 1 -0.057 2.652 5.369 0.00 0.00 +0.234 C ATOM 59 N LIG 1 -1.135 2.871 4.518 0.00 0.00 -0.305 N ATOM 60 H LIG 1 -2.109 2.777 4.805 0.00 0.00 +0.149 HD ATOM 61 O LIG 1 1.024 3.176 5.108 0.00 0.00 -0.274 OA BRANCH 58 62 ATOM 62 C LIG 1 -0.256 1.647 6.594 0.00 0.00 +0.161 C BRANCH 62 64 ATOM 63 C LIG 1 0.200 -0.628 5.548 0.00 0.00 +0.234 C ATOM 64 N LIG 1 0.514 0.452 6.264 0.00 0.00 -0.302 N ATOM 65 H LIG 1 1.502 0.616 6.060 0.00 0.00 +0.150 HD ATOM 66 O LIG 1 0.957 -1.597 5.438 0.00 0.00 -0.274 OA BRANCH 63 69 ATOM 67 C LIG 1 -0.118 -1.546 2.662 0.00 0.00 +0.237 C ATOM 68 N LIG 1 -1.165 -0.976 3.295 0.00 0.00 -0.288 N ATOM 69 C LIG 1 -1.123 -0.652 4.817 0.00 0.00 +0.162 C ATOM 70 C LIG 1 -2.076 -1.705 5.428 0.00 0.00 +0.033 C ATOM 71 C LIG 1 -3.158 -1.867 4.362 0.00 0.00 +0.021 C ATOM 72 C LIG 1 -2.455 -1.606 3.035 0.00 0.00 +0.109 C ATOM 73 O LIG 1 0.320 -2.701 2.694 0.00 0.00 -0.274 OA BRANCH 67 74 ATOM 74 C LIG 1 0.551 -0.609 1.552 0.00 0.00 +0.159 C BRANCH 74 76 ATOM 75 C LIG 1 2.472 0.817 2.384 0.00 0.00 +0.234 C ATOM 76 N LIG 1 1.957 -0.350 1.763 0.00 0.00 -0.302 N ATOM 77 H LIG 1 2.597 -0.782 1.091 0.00 0.00 +0.150 HD ATOM 78 O LIG 1 2.141 1.128 3.548 0.00 0.00 -0.274 OA BRANCH 75 79 ATOM 79 C LIG 1 3.322 1.654 1.449 0.00 0.00 +0.159 C BRANCH 79 80 ATOM 80 N LIG 1 2.897 3.095 1.359 0.00 0.00 -0.302 N ATOM 81 H LIG 1 2.354 3.342 0.524 0.00 0.00 +0.150 HD ATOM 82 C LIG 1 3.512 4.199 1.950 0.00 0.00 +0.235 C ATOM 83 O LIG 1 3.946 4.225 3.117 0.00 0.00 -0.274 OA BRANCH 82 84 ATOM 84 C LIG 1 3.692 5.375 0.932 0.00 0.00 +0.168 C BRANCH 84 85 ATOM 85 N LIG 1 2.357 5.647 0.393 0.00 0.00 -0.302 N ATOM 86 H LIG 1 1.547 5.548 1.023 0.00 0.00 +0.150 HD ATOM 87 C LIG 1 2.370 6.494 -0.757 0.00 0.00 +0.230 C ATOM 88 O LIG 1 3.205 6.315 -1.647 0.00 0.00 -0.274 OA BRANCH 87 89 ATOM 89 C LIG 1 1.223 7.533 -0.880 0.00 0.00 +0.138 C BRANCH 89 90 ATOM 90 N LIG 1 1.984 8.858 -0.619 0.00 0.00 -0.320 NA ATOM 91 H LIG 1 2.480 9.021 -1.509 0.00 0.00 +0.119 HD ATOM 92 H LIG 1 1.326 9.613 -0.551 0.00 0.00 +0.119 HD ENDBRANCH 89 90 BRANCH 89 93 ATOM 93 C LIG 1 0.622 7.546 -2.283 0.00 0.00 +0.031 C BRANCH 93 94 ATOM 94 C LIG 1 -0.348 8.704 -2.523 0.00 0.00 -0.015 C ATOM 95 C LIG 1 -1.168 8.415 -3.755 0.00 0.00 +0.007 C ATOM 96 C LIG 1 -1.325 8.924 -1.332 0.00 0.00 +0.007 C ENDBRANCH 93 94 ENDBRANCH 89 93 ENDBRANCH 87 89 ENDBRANCH 84 85 BRANCH 84 97 ATOM 97 C LIG 1 4.330 6.611 1.588 0.00 0.00 +0.097 C BRANCH 97 98 ATOM 98 S LIG 1 3.246 7.405 2.941 0.00 0.00 -0.176 S ATOM 99 H LIG 1 2.073 7.044 2.375 0.00 0.00 +0.102 HD ENDBRANCH 97 98 ENDBRANCH 84 97 ENDBRANCH 82 84 ENDBRANCH 79 80 BRANCH 79 100 ATOM 100 C LIG 1 4.688 1.494 1.992 0.00 0.00 +0.034 C BRANCH 100 102 ATOM 101 C LIG 1 7.035 2.312 1.703 0.00 0.00 +0.007 C ATOM 102 C LIG 1 5.820 1.872 0.987 0.00 0.00 -0.015 C ATOM 103 C LIG 1 6.130 0.658 0.073 0.00 0.00 +0.007 C ENDBRANCH 100 102 ENDBRANCH 79 100 ENDBRANCH 75 79 ENDBRANCH 74 76 BRANCH 74 104 ATOM 104 C LIG 1 0.415 -1.204 0.117 0.00 0.00 +0.033 C BRANCH 104 105 ATOM 105 C LIG 1 -0.995 -1.517 -0.394 0.00 0.00 +0.023 C BRANCH 105 106 ATOM 106 C LIG 1 -0.910 -1.667 -1.961 0.00 0.00 +0.115 C BRANCH 106 107 ATOM 107 N LIG 1 -2.206 -2.016 -2.598 0.00 0.00 -0.356 N ATOM 108 H LIG 1 -2.981 -1.673 -2.066 0.00 0.00 +0.162 HD BRANCH 107 109 ATOM 109 C LIG 1 -2.361 -1.788 -3.984 0.00 0.00 +0.188 C ATOM 110 N LIG 1 -3.231 -0.951 -4.421 0.00 0.00 -0.269 NA ATOM 111 H LIG 1 -3.074 -0.814 -5.440 0.00 0.00 +0.190 HD BRANCH 109 112 ATOM 112 N LIG 1 -1.483 -2.551 -4.635 0.00 0.00 -0.370 N ATOM 113 H LIG 1 -1.236 -3.343 -4.051 0.00 0.00 +0.159 HD ATOM 114 H LIG 1 -0.824 -2.225 -5.370 0.00 0.00 +0.159 HD ENDBRANCH 109 112 ENDBRANCH 107 109 ENDBRANCH 106 107 ENDBRANCH 105 106 ENDBRANCH 104 105 ENDBRANCH 74 104 ENDBRANCH 67 74 ENDBRANCH 63 69 ENDBRANCH 62 64 BRANCH 62 115 ATOM 115 C LIG 1 0.370 2.433 7.755 0.00 0.00 +0.012 C ATOM 116 C LIG 1 1.121 1.629 8.799 0.00 0.00 +0.009 C ATOM 117 C LIG 1 -0.672 3.340 8.409 0.00 0.00 +0.009 C ENDBRANCH 62 115 ENDBRANCH 58 62 ENDBRANCH 57 59 ENDBRANCH 53 57 ENDBRANCH 1 54 BRANCH 23 118 ATOM 118 C LIG 1 0.912 -6.447 -4.391 0.00 0.00 +0.141 C ATOM 119 C LIG 1 1.224 -7.850 -3.869 0.00 0.00 +0.040 C BRANCH 118 120 ATOM 120 O LIG 1 -0.425 -6.340 -4.970 0.00 0.00 -0.390 OA ATOM 121 H LIG 1 -0.889 -7.187 -4.833 0.00 0.00 +0.210 HD ENDBRANCH 118 120 ENDBRANCH 23 118 BRANCH 6 122 ATOM 122 C LIG 1 -0.089 3.364 -4.603 0.00 0.00 +0.152 C BRANCH 122 123 ATOM 123 C LIG 1 -1.285 2.695 -5.240 0.00 0.00 +0.307 C ATOM 124 O LIG 1 -2.126 2.042 -4.609 0.00 0.00 -0.251 OA BRANCH 123 125 ATOM 125 O LIG 1 -1.327 3.029 -6.564 0.00 0.00 -0.481 OA ATOM 126 H LIG 1 -1.837 2.237 -6.890 0.00 0.00 +0.295 HD ENDBRANCH 123 125 ENDBRANCH 122 123 ENDBRANCH 6 122 BRANCH 33 127 ATOM 127 C LIG 1 -3.010 -5.224 1.174 0.00 0.00 +0.043 C BRANCH 127 128 ATOM 128 C LIG 1 -2.406 -6.089 2.266 0.00 0.00 +0.123 C BRANCH 128 129 ATOM 129 C LIG 1 -3.106 -5.909 3.668 0.00 0.00 +0.305 C ATOM 130 O LIG 1 -4.300 -5.578 3.733 0.00 0.00 -0.251 OA BRANCH 129 131 ATOM 131 O LIG 1 -2.137 -5.817 4.625 0.00 0.00 -0.481 OA ATOM 132 H LIG 1 -2.617 -5.387 5.367 0.00 0.00 +0.295 HD ENDBRANCH 129 131 ENDBRANCH 128 129 ENDBRANCH 127 128 ENDBRANCH 33 127 BRANCH 18 133 ATOM 133 C LIG 1 3.328 -2.045 -2.771 0.00 0.00 +0.043 C BRANCH 133 134 ATOM 134 C LIG 1 4.095 -2.807 -1.700 0.00 0.00 +0.123 C BRANCH 134 135 ATOM 135 C LIG 1 5.676 -2.745 -1.849 0.00 0.00 +0.305 C ATOM 136 O LIG 1 6.331 -1.738 -2.018 0.00 0.00 -0.251 OA BRANCH 135 137 ATOM 137 O LIG 1 6.143 -4.041 -1.869 0.00 0.00 -0.481 OA ATOM 138 H LIG 1 7.101 -3.852 -1.661 0.00 0.00 +0.295 HD ENDBRANCH 135 137 ENDBRANCH 134 135 ENDBRANCH 133 134 ENDBRANCH 18 133 TORSDOF 41