REMARK Name = BDB061467 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.922 2.607 -1.376 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -4.326 1.274 -0.870 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -3.165 1.143 -0.510 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -5.242 0.258 -0.756 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -4.969 -0.511 -1.364 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -5.559 -0.248 0.584 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -5.561 -1.790 0.488 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -6.426 -2.420 -0.103 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -4.440 -2.389 1.034 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -3.674 -1.746 1.223 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -3.969 -3.740 0.628 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -2.981 -3.487 -0.543 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -2.852 -2.397 -1.099 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -2.225 -4.561 -0.931 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -2.276 -4.629 -1.945 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -0.767 -4.611 -0.618 0.00 0.00 +0.159 C ATOM 17 C LIG 1 -0.194 -5.736 -1.534 0.00 0.00 +0.237 C ATOM 18 O LIG 1 -0.967 -6.354 -2.278 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 1.134 -6.067 -1.483 0.00 0.00 -0.288 N ATOM 20 C LIG 1 2.288 -5.289 -1.022 0.00 0.00 +0.162 C ATOM 21 C LIG 1 3.246 -6.395 -0.558 0.00 0.00 +0.033 C ATOM 22 C LIG 1 2.838 -7.660 -1.320 0.00 0.00 +0.021 C ATOM 23 C LIG 1 2.943 -4.442 -2.148 0.00 0.00 +0.234 C ATOM 24 O LIG 1 2.572 -4.484 -3.321 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 4.019 -3.643 -1.866 0.00 0.00 -0.302 N ATOM 26 H LIG 1 4.256 -3.071 -2.666 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 4.580 -3.292 -0.560 0.00 0.00 +0.159 C ATOM 28 C LIG 1 4.054 -1.898 -0.196 0.00 0.00 +0.234 C ATOM 29 O LIG 1 2.998 -1.829 0.450 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 4.547 -0.738 -0.700 0.00 0.00 -0.302 N ATOM 31 H LIG 1 4.007 0.032 -0.295 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 5.928 -0.313 -1.068 0.00 0.00 +0.169 C ATOM 33 C LIG 1 6.073 1.102 -0.429 0.00 0.00 +0.234 C ATOM 34 O LIG 1 5.440 1.374 0.598 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 6.955 1.986 -0.986 0.00 0.00 -0.302 N ATOM 36 H LIG 1 7.534 1.740 -1.793 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 7.125 3.346 -0.479 0.00 0.00 +0.159 C ATOM 38 C LIG 1 7.371 4.321 -1.651 0.00 0.00 +0.234 C ATOM 39 O LIG 1 7.845 3.942 -2.724 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 7.154 5.656 -1.469 0.00 0.00 -0.305 N ATOM 41 H LIG 1 7.285 6.202 -2.319 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 6.387 6.309 -0.420 0.00 0.00 +0.200 C ATOM 43 C LIG 1 5.018 6.735 -0.968 0.00 0.00 +0.231 C ATOM 44 O LIG 1 4.877 7.071 -2.141 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 3.947 6.784 -0.116 0.00 0.00 -0.305 N ATOM 46 H LIG 1 3.120 7.202 -0.543 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 4.000 6.706 1.339 0.00 0.00 +0.200 C ATOM 48 C LIG 1 3.041 7.694 1.986 0.00 0.00 +0.231 C ATOM 49 O LIG 1 3.418 8.818 2.321 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 1.740 7.352 2.191 0.00 0.00 -0.302 N ATOM 51 H LIG 1 1.193 8.173 2.437 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 0.964 6.231 1.610 0.00 0.00 +0.168 C ATOM 53 C LIG 1 -0.159 5.868 2.601 0.00 0.00 +0.101 C ATOM 54 S LIG 1 -1.407 4.621 2.075 0.00 0.00 -0.149 S ATOM 55 C LIG 1 -2.942 5.595 2.327 0.00 0.00 +0.164 C ATOM 56 C LIG 1 -3.015 6.728 1.314 0.00 0.00 +0.223 C ATOM 57 O LIG 1 -2.259 7.699 1.392 0.00 0.00 -0.275 OA ATOM 58 N LIG 1 -3.874 6.681 0.261 0.00 0.00 -0.303 N ATOM 59 H LIG 1 -3.624 7.399 -0.406 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 -4.574 5.519 -0.311 0.00 0.00 +0.163 C ATOM 61 C LIG 1 -3.625 4.834 -1.319 0.00 0.00 +0.234 C ATOM 62 O LIG 1 -2.652 5.421 -1.804 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 1.606 -7.278 -2.134 0.00 0.00 +0.109 C ATOM 64 N LIG 1 -3.859 3.551 -1.722 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -3.137 3.197 -2.350 0.00 0.00 +0.150 HD ENDROOT BRANCH 52 66 ATOM 66 C LIG 1 0.478 6.680 0.209 0.00 0.00 +0.232 C ATOM 67 O LIG 1 0.594 7.828 -0.209 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 -0.061 5.702 -0.575 0.00 0.00 -0.328 N ATOM 69 H LIG 1 -0.487 4.890 -0.144 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 -0.578 6.036 -1.389 0.00 0.00 +0.145 HD ENDBRANCH 52 66 BRANCH 37 71 ATOM 71 C LIG 1 8.192 3.430 0.625 0.00 0.00 +0.033 C BRANCH 71 72 ATOM 72 C LIG 1 9.563 2.774 0.342 0.00 0.00 +0.023 C BRANCH 72 73 ATOM 73 C LIG 1 10.338 3.311 -0.866 0.00 0.00 +0.115 C BRANCH 73 74 ATOM 74 N LIG 1 10.402 4.771 -0.866 0.00 0.00 -0.356 N ATOM 75 H LIG 1 10.245 5.125 -1.807 0.00 0.00 +0.162 HD BRANCH 74 76 ATOM 76 C LIG 1 11.417 5.428 -0.271 0.00 0.00 +0.188 C ATOM 77 N LIG 1 11.618 5.510 0.990 0.00 0.00 -0.269 NA ATOM 78 H LIG 1 10.833 5.041 1.448 0.00 0.00 +0.190 HD BRANCH 76 79 ATOM 79 N LIG 1 12.243 6.019 -1.151 0.00 0.00 -0.370 N ATOM 80 H LIG 1 13.034 6.427 -0.667 0.00 0.00 +0.159 HD ATOM 81 H LIG 1 12.567 5.389 -1.875 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 -5.848 5.997 -1.038 0.00 0.00 +0.067 C BRANCH 82 83 ATOM 83 C LIG 1 -6.940 6.456 -0.097 0.00 0.00 -0.045 A ATOM 84 C LIG 1 -7.630 5.540 0.709 0.00 0.00 +0.007 A ATOM 85 C LIG 1 -8.632 5.975 1.578 0.00 0.00 +0.045 A ATOM 86 C LIG 1 -8.973 7.320 1.617 0.00 0.00 +0.117 A ATOM 87 C LIG 1 -8.309 8.245 0.824 0.00 0.00 +0.045 A ATOM 88 C LIG 1 -7.285 7.812 -0.027 0.00 0.00 +0.007 A BRANCH 86 89 ATOM 89 O LIG 1 -9.969 7.703 2.469 0.00 0.00 -0.507 OA ATOM 90 H LIG 1 -10.236 8.604 2.231 0.00 0.00 +0.292 HD ENDBRANCH 86 89 ENDBRANCH 82 83 ENDBRANCH 60 82 BRANCH 27 91 ATOM 91 C LIG 1 6.080 -3.569 -0.541 0.00 0.00 +0.032 C BRANCH 91 92 ATOM 92 C LIG 1 6.676 -3.486 0.871 0.00 0.00 +0.003 C BRANCH 92 93 ATOM 93 C LIG 1 8.182 -3.770 0.915 0.00 0.00 +0.015 C BRANCH 93 94 ATOM 94 C LIG 1 8.555 -5.170 0.427 0.00 0.00 +0.077 C BRANCH 94 95 ATOM 95 N LIG 1 9.980 -5.425 0.603 0.00 0.00 -0.330 NA ATOM 96 H LIG 1 10.229 -5.381 1.593 0.00 0.00 +0.118 HD ATOM 97 H LIG 1 10.199 -6.375 0.304 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 6.121 -0.370 -2.584 0.00 0.00 +0.152 C BRANCH 98 99 ATOM 99 C LIG 1 7.597 -0.502 -2.858 0.00 0.00 +0.307 C ATOM 100 O LIG 1 8.394 0.380 -2.570 0.00 0.00 -0.251 OA BRANCH 99 101 ATOM 101 O LIG 1 7.996 -1.697 -3.334 0.00 0.00 -0.481 OA ATOM 102 H LIG 1 7.290 -2.299 -3.637 0.00 0.00 +0.295 HD ENDBRANCH 99 101 ENDBRANCH 98 99 ENDBRANCH 32 98 BRANCH 16 103 ATOM 103 C LIG 1 -0.532 -4.840 0.892 0.00 0.00 +0.033 C BRANCH 103 104 ATOM 104 C LIG 1 -1.047 -6.183 1.410 0.00 0.00 +0.023 C BRANCH 104 105 ATOM 105 C LIG 1 -0.936 -6.285 2.930 0.00 0.00 +0.115 C BRANCH 105 106 ATOM 106 N LIG 1 -1.432 -7.574 3.375 0.00 0.00 -0.356 N ATOM 107 H LIG 1 -2.375 -7.562 3.743 0.00 0.00 +0.162 HD BRANCH 106 108 ATOM 108 C LIG 1 -0.693 -8.663 3.661 0.00 0.00 +0.188 C ATOM 109 N LIG 1 -1.110 -9.666 4.352 0.00 0.00 -0.269 NA ATOM 110 H LIG 1 -2.071 -9.497 4.652 0.00 0.00 +0.190 HD BRANCH 108 111 ATOM 111 N LIG 1 0.556 -8.699 3.168 0.00 0.00 -0.370 N ATOM 112 H LIG 1 0.578 -8.516 2.174 0.00 0.00 +0.159 HD ATOM 113 H LIG 1 0.972 -9.609 3.364 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 -5.090 -4.758 0.290 0.00 0.00 +0.067 C BRANCH 114 115 ATOM 115 C LIG 1 -4.750 -6.224 0.470 0.00 0.00 -0.045 A ATOM 116 C LIG 1 -4.167 -6.961 -0.574 0.00 0.00 +0.016 A ATOM 117 C LIG 1 -3.820 -8.312 -0.411 0.00 0.00 +0.055 A ATOM 118 C LIG 1 -4.099 -8.932 0.810 0.00 0.00 +0.012 A ATOM 119 C LIG 1 -4.721 -8.228 1.841 0.00 0.00 +0.001 A ATOM 120 C LIG 1 -5.035 -6.878 1.673 0.00 0.00 +0.004 A BRANCH 117 121 ATOM 121 C LIG 1 -3.119 -9.065 -1.515 0.00 0.00 +0.417 C ATOM 122 F LIG 1 -3.510 -8.675 -2.765 0.00 0.00 -0.166 F ATOM 123 F LIG 1 -1.763 -8.940 -1.465 0.00 0.00 -0.166 F ATOM 124 F LIG 1 -3.358 -10.410 -1.468 0.00 0.00 -0.166 F ENDBRANCH 117 121 ENDBRANCH 114 115 ENDBRANCH 11 114 BRANCH 6 125 ATOM 125 C LIG 1 -6.923 0.299 1.043 0.00 0.00 +0.033 C BRANCH 125 126 ATOM 126 C LIG 1 -7.107 0.162 2.558 0.00 0.00 +0.023 C BRANCH 126 127 ATOM 127 C LIG 1 -8.305 0.945 3.097 0.00 0.00 +0.115 C BRANCH 127 128 ATOM 128 N LIG 1 -9.531 0.173 2.980 0.00 0.00 -0.356 N ATOM 129 H LIG 1 -10.012 0.070 3.864 0.00 0.00 +0.162 HD BRANCH 128 130 ATOM 130 C LIG 1 -10.376 0.310 1.936 0.00 0.00 +0.188 C ATOM 131 N LIG 1 -10.155 1.000 0.875 0.00 0.00 -0.269 NA ATOM 132 H LIG 1 -10.955 0.910 0.245 0.00 0.00 +0.190 HD BRANCH 130 133 ATOM 133 N LIG 1 -11.498 -0.415 2.123 0.00 0.00 -0.370 N ATOM 134 H LIG 1 -12.042 -0.603 1.291 0.00 0.00 +0.159 HD ATOM 135 H LIG 1 -11.316 -1.271 2.642 0.00 0.00 +0.159 HD ENDBRANCH 130 133 ENDBRANCH 128 130 ENDBRANCH 127 128 ENDBRANCH 126 127 ENDBRANCH 125 126 ENDBRANCH 6 125 BRANCH 1 136 ATOM 136 C LIG 1 -5.927 2.443 -2.533 0.00 0.00 +0.034 C BRANCH 136 138 ATOM 137 C LIG 1 -6.522 2.231 -4.948 0.00 0.00 +0.007 C ATOM 138 C LIG 1 -5.355 2.218 -3.946 0.00 0.00 -0.015 C ATOM 139 C LIG 1 -4.577 0.909 -4.094 0.00 0.00 +0.007 C ENDBRANCH 136 138 ENDBRANCH 1 136 TORSDOF 35