REMARK Name = BDB061468 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.339 2.136 -0.515 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -3.738 0.854 -1.150 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -3.282 0.828 -2.292 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -3.510 -0.226 -0.327 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -2.829 -0.788 -0.852 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -4.556 -1.134 0.186 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -5.122 -1.948 -1.005 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -6.166 -1.608 -1.568 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -4.448 -3.013 -1.519 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -4.921 -3.362 -2.343 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -3.314 -3.819 -1.003 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -1.963 -3.063 -1.135 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -1.913 -1.916 -1.580 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -0.799 -3.579 -0.657 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -0.018 -2.921 -0.723 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -0.495 -4.840 0.002 0.00 0.00 +0.159 C ATOM 17 C LIG 1 -0.131 -4.689 1.497 0.00 0.00 +0.237 C ATOM 18 O LIG 1 -1.075 -4.807 2.300 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 1.128 -4.400 1.993 0.00 0.00 -0.288 N ATOM 20 C LIG 1 2.431 -4.139 1.344 0.00 0.00 +0.162 C ATOM 21 C LIG 1 3.103 -5.508 1.411 0.00 0.00 +0.033 C ATOM 22 C LIG 1 2.542 -6.125 2.709 0.00 0.00 +0.021 C ATOM 23 C LIG 1 2.529 -3.205 0.120 0.00 0.00 +0.234 C ATOM 24 O LIG 1 1.547 -2.606 -0.321 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 3.717 -2.885 -0.459 0.00 0.00 -0.302 N ATOM 26 H LIG 1 3.596 -2.248 -1.240 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 5.054 -3.449 -0.264 0.00 0.00 +0.159 C ATOM 28 C LIG 1 5.637 -3.122 1.129 0.00 0.00 +0.234 C ATOM 29 O LIG 1 6.137 -4.025 1.806 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 5.614 -1.869 1.658 0.00 0.00 -0.302 N ATOM 31 H LIG 1 6.167 -1.854 2.514 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 5.551 -0.568 0.963 0.00 0.00 +0.169 C ATOM 33 C LIG 1 6.987 -0.259 0.460 0.00 0.00 +0.234 C ATOM 34 O LIG 1 7.898 -1.087 0.586 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 7.300 0.866 -0.224 0.00 0.00 -0.302 N ATOM 36 H LIG 1 8.204 0.776 -0.671 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 6.552 2.098 -0.518 0.00 0.00 +0.159 C ATOM 38 C LIG 1 5.529 1.812 -1.640 0.00 0.00 +0.234 C ATOM 39 O LIG 1 5.610 0.807 -2.363 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 4.457 2.632 -1.831 0.00 0.00 -0.305 N ATOM 41 H LIG 1 3.932 2.372 -2.660 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 4.140 3.928 -1.242 0.00 0.00 +0.200 C ATOM 43 C LIG 1 4.454 5.039 -2.249 0.00 0.00 +0.231 C ATOM 44 O LIG 1 5.502 5.043 -2.901 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 3.557 6.046 -2.458 0.00 0.00 -0.305 N ATOM 46 H LIG 1 3.933 6.781 -3.047 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 2.291 6.312 -1.786 0.00 0.00 +0.200 C ATOM 48 C LIG 1 2.497 6.963 -0.414 0.00 0.00 +0.231 C ATOM 49 O LIG 1 3.521 6.779 0.250 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 1.500 7.723 0.121 0.00 0.00 -0.302 N ATOM 51 H LIG 1 1.775 8.189 0.980 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 0.218 8.114 -0.479 0.00 0.00 +0.168 C ATOM 53 C LIG 1 -0.750 8.666 0.585 0.00 0.00 +0.101 C ATOM 54 S LIG 1 -1.081 7.564 2.014 0.00 0.00 -0.149 S ATOM 55 C LIG 1 -1.608 6.025 1.191 0.00 0.00 +0.164 C ATOM 56 C LIG 1 -2.859 6.218 0.348 0.00 0.00 +0.223 C ATOM 57 O LIG 1 -2.888 7.009 -0.603 0.00 0.00 -0.275 OA ATOM 58 N LIG 1 -3.986 5.490 0.602 0.00 0.00 -0.303 N ATOM 59 H LIG 1 -4.771 5.781 0.031 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 -4.261 4.574 1.712 0.00 0.00 +0.163 C ATOM 61 C LIG 1 -3.429 3.284 1.620 0.00 0.00 +0.234 C ATOM 62 O LIG 1 -2.812 2.887 2.615 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 1.459 -5.152 3.197 0.00 0.00 +0.109 C ATOM 64 N LIG 1 -3.334 2.513 0.504 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -2.713 1.734 0.721 0.00 0.00 +0.150 HD ENDROOT BRANCH 52 66 ATOM 66 C LIG 1 0.425 9.218 -1.538 0.00 0.00 +0.232 C ATOM 67 O LIG 1 1.489 9.804 -1.720 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 -0.661 9.508 -2.319 0.00 0.00 -0.328 N ATOM 69 H LIG 1 -0.564 10.261 -2.992 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 -1.572 9.080 -2.197 0.00 0.00 +0.145 HD ENDBRANCH 52 66 BRANCH 37 71 ATOM 71 C LIG 1 7.532 3.227 -0.895 0.00 0.00 +0.033 C BRANCH 71 72 ATOM 72 C LIG 1 8.704 3.337 0.094 0.00 0.00 +0.023 C BRANCH 72 73 ATOM 73 C LIG 1 9.536 4.603 -0.111 0.00 0.00 +0.115 C BRANCH 73 74 ATOM 74 N LIG 1 10.747 4.557 0.702 0.00 0.00 -0.356 N ATOM 75 H LIG 1 11.336 3.770 0.464 0.00 0.00 +0.162 HD BRANCH 74 76 ATOM 76 C LIG 1 10.713 4.753 2.041 0.00 0.00 +0.188 C ATOM 77 N LIG 1 9.671 5.018 2.735 0.00 0.00 -0.269 NA ATOM 78 H LIG 1 9.930 5.102 3.717 0.00 0.00 +0.190 HD BRANCH 76 79 ATOM 79 N LIG 1 11.952 4.665 2.570 0.00 0.00 -0.370 N ATOM 80 H LIG 1 12.030 5.074 3.491 0.00 0.00 +0.159 HD ATOM 81 H LIG 1 12.647 5.062 1.946 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 -5.751 4.223 1.852 0.00 0.00 +0.067 C BRANCH 82 83 ATOM 83 C LIG 1 -6.607 5.407 2.241 0.00 0.00 -0.045 A ATOM 84 C LIG 1 -6.449 6.027 3.490 0.00 0.00 +0.007 A ATOM 85 C LIG 1 -7.240 7.123 3.840 0.00 0.00 +0.045 A ATOM 86 C LIG 1 -8.191 7.601 2.946 0.00 0.00 +0.117 A ATOM 87 C LIG 1 -8.372 6.992 1.709 0.00 0.00 +0.045 A ATOM 88 C LIG 1 -7.583 5.895 1.361 0.00 0.00 +0.007 A BRANCH 86 89 ATOM 89 O LIG 1 -8.937 8.673 3.331 0.00 0.00 -0.507 OA ATOM 90 H LIG 1 -9.540 8.910 2.608 0.00 0.00 +0.292 HD ENDBRANCH 86 89 ENDBRANCH 82 83 ENDBRANCH 60 82 BRANCH 27 91 ATOM 91 C LIG 1 6.011 -3.015 -1.385 0.00 0.00 +0.032 C BRANCH 91 92 ATOM 92 C LIG 1 5.729 -3.736 -2.714 0.00 0.00 +0.003 C BRANCH 92 93 ATOM 93 C LIG 1 6.746 -4.831 -3.059 0.00 0.00 +0.015 C BRANCH 93 94 ATOM 94 C LIG 1 6.800 -5.969 -2.041 0.00 0.00 +0.077 C BRANCH 94 95 ATOM 95 N LIG 1 7.717 -7.005 -2.499 0.00 0.00 -0.330 NA ATOM 96 H LIG 1 8.641 -6.600 -2.650 0.00 0.00 +0.118 HD ATOM 97 H LIG 1 7.837 -7.703 -1.766 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 4.925 0.459 1.894 0.00 0.00 +0.152 C BRANCH 98 99 ATOM 99 C LIG 1 5.887 0.910 2.955 0.00 0.00 +0.307 C ATOM 100 O LIG 1 6.376 0.195 3.815 0.00 0.00 -0.251 OA BRANCH 99 101 ATOM 101 O LIG 1 6.150 2.224 2.889 0.00 0.00 -0.481 OA ATOM 102 H LIG 1 6.794 2.411 3.609 0.00 0.00 +0.295 HD ENDBRANCH 99 101 ENDBRANCH 98 99 ENDBRANCH 32 98 BRANCH 16 103 ATOM 103 C LIG 1 0.381 -5.735 -0.877 0.00 0.00 +0.033 C BRANCH 103 104 ATOM 104 C LIG 1 0.347 -7.201 -0.426 0.00 0.00 +0.023 C BRANCH 104 105 ATOM 105 C LIG 1 0.997 -8.152 -1.438 0.00 0.00 +0.115 C BRANCH 105 106 ATOM 106 N LIG 1 0.019 -8.618 -2.407 0.00 0.00 -0.356 N ATOM 107 H LIG 1 -0.708 -9.184 -1.974 0.00 0.00 +0.162 HD BRANCH 106 108 ATOM 108 C LIG 1 -0.397 -7.935 -3.496 0.00 0.00 +0.188 C ATOM 109 N LIG 1 -1.573 -8.041 -4.002 0.00 0.00 -0.269 NA ATOM 110 H LIG 1 -2.111 -8.720 -3.462 0.00 0.00 +0.190 HD BRANCH 108 111 ATOM 111 N LIG 1 0.495 -7.104 -4.060 0.00 0.00 -0.370 N ATOM 112 H LIG 1 1.401 -7.536 -4.192 0.00 0.00 +0.159 HD ATOM 113 H LIG 1 0.133 -6.780 -4.955 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 -3.277 -5.166 -1.773 0.00 0.00 +0.067 C BRANCH 114 115 ATOM 115 C LIG 1 -3.956 -6.361 -1.121 0.00 0.00 -0.045 A ATOM 116 C LIG 1 -4.524 -7.345 -1.949 0.00 0.00 +0.004 A ATOM 117 C LIG 1 -5.041 -8.532 -1.411 0.00 0.00 +0.012 A ATOM 118 C LIG 1 -4.992 -8.768 -0.035 0.00 0.00 +0.055 A ATOM 119 C LIG 1 -4.434 -7.787 0.797 0.00 0.00 +0.012 A ATOM 120 C LIG 1 -3.916 -6.605 0.259 0.00 0.00 +0.004 A BRANCH 118 121 ATOM 121 C LIG 1 -5.495 -10.058 0.567 0.00 0.00 +0.417 C ATOM 122 F LIG 1 -6.150 -10.860 -0.319 0.00 0.00 -0.166 F ATOM 123 F LIG 1 -4.482 -10.818 1.077 0.00 0.00 -0.166 F ATOM 124 F LIG 1 -6.361 -9.854 1.599 0.00 0.00 -0.166 F ENDBRANCH 118 121 ENDBRANCH 114 115 ENDBRANCH 11 114 BRANCH 6 125 ATOM 125 C LIG 1 -5.679 -0.428 0.958 0.00 0.00 +0.033 C BRANCH 125 126 ATOM 126 C LIG 1 -6.550 -1.393 1.777 0.00 0.00 +0.023 C BRANCH 126 127 ATOM 127 C LIG 1 -7.827 -0.715 2.288 0.00 0.00 +0.115 C BRANCH 127 128 ATOM 128 N LIG 1 -7.499 0.375 3.190 0.00 0.00 -0.356 N ATOM 129 H LIG 1 -6.954 0.062 3.990 0.00 0.00 +0.162 HD BRANCH 128 130 ATOM 130 C LIG 1 -8.380 1.331 3.559 0.00 0.00 +0.188 C ATOM 131 N LIG 1 -9.471 1.683 2.993 0.00 0.00 -0.269 NA ATOM 132 H LIG 1 -9.633 1.117 2.158 0.00 0.00 +0.190 HD BRANCH 130 133 ATOM 133 N LIG 1 -7.977 1.982 4.664 0.00 0.00 -0.370 N ATOM 134 H LIG 1 -7.022 2.317 4.596 0.00 0.00 +0.159 HD ATOM 135 H LIG 1 -8.595 2.777 4.808 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 -4.558 3.195 -1.610 0.00 0.00 +0.034 C BRANCH 136 138 ATOM 137 C LIG 1 -5.514 3.770 -3.865 0.00 0.00 +0.007 C ATOM 138 C LIG 1 -5.616 2.816 -2.673 0.00 0.00 -0.015 C ATOM 139 C LIG 1 -7.033 2.840 -2.103 0.00 0.00 +0.007 C ENDBRANCH 136 138 ENDBRANCH 1 136 TORSDOF 35