REMARK Name = BDB061505 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.793 1.922 -1.516 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -6.639 0.718 -1.986 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -7.733 0.894 -2.525 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -6.232 -0.562 -1.771 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -6.855 -1.241 -2.202 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -5.296 -1.116 -0.792 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -4.653 -2.382 -1.397 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -5.079 -2.892 -2.438 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -3.601 -3.000 -0.794 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -3.290 -3.798 -1.346 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -2.734 -2.546 0.295 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -1.419 -1.933 -0.257 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -1.255 -0.706 -0.199 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -0.420 -2.663 -0.828 0.00 0.00 -0.302 N ATOM 15 H LIG 1 0.328 -2.067 -1.173 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -0.312 -4.097 -1.125 0.00 0.00 +0.159 C ATOM 17 C LIG 1 0.152 -4.963 0.070 0.00 0.00 +0.237 C ATOM 18 O LIG 1 -0.322 -6.102 0.193 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 1.024 -4.456 1.004 0.00 0.00 -0.288 N ATOM 20 C LIG 1 2.181 -3.561 0.788 0.00 0.00 +0.162 C ATOM 21 C LIG 1 2.387 -3.048 2.208 0.00 0.00 +0.033 C ATOM 22 C LIG 1 1.980 -4.204 3.125 0.00 0.00 +0.021 C ATOM 23 C LIG 1 3.351 -4.386 0.151 0.00 0.00 +0.234 C ATOM 24 O LIG 1 3.184 -5.555 -0.204 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 4.563 -3.835 -0.148 0.00 0.00 -0.302 N ATOM 26 H LIG 1 5.121 -4.518 -0.663 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 5.388 -3.001 0.716 0.00 0.00 +0.159 C ATOM 28 C LIG 1 6.564 -2.405 -0.085 0.00 0.00 +0.234 C ATOM 29 O LIG 1 7.539 -3.091 -0.400 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 6.573 -1.116 -0.523 0.00 0.00 -0.302 N ATOM 31 H LIG 1 7.418 -0.975 -1.075 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 5.525 -0.107 -0.699 0.00 0.00 +0.169 C ATOM 33 C LIG 1 4.986 0.470 0.625 0.00 0.00 +0.234 C ATOM 34 O LIG 1 4.088 -0.101 1.255 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 5.518 1.578 1.209 0.00 0.00 -0.302 N ATOM 36 H LIG 1 5.032 1.790 2.077 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 6.448 2.605 0.723 0.00 0.00 +0.159 C ATOM 38 C LIG 1 5.716 3.412 -0.372 0.00 0.00 +0.234 C ATOM 39 O LIG 1 5.291 2.873 -1.403 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 5.456 4.733 -0.193 0.00 0.00 -0.305 N ATOM 41 H LIG 1 5.019 5.178 -1.000 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 5.848 5.604 0.906 0.00 0.00 +0.200 C ATOM 43 C LIG 1 5.022 6.888 0.881 0.00 0.00 +0.231 C ATOM 44 O LIG 1 5.488 7.940 0.446 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 3.724 6.844 1.296 0.00 0.00 -0.305 N ATOM 46 H LIG 1 3.245 7.736 1.193 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 2.930 5.655 1.559 0.00 0.00 +0.200 C ATOM 48 C LIG 1 1.800 5.950 2.542 0.00 0.00 +0.231 C ATOM 49 O LIG 1 1.971 5.828 3.755 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 0.619 6.428 2.062 0.00 0.00 -0.302 N ATOM 51 H LIG 1 -0.067 6.648 2.784 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 0.236 6.798 0.696 0.00 0.00 +0.168 C ATOM 53 C LIG 1 -0.261 5.606 -0.141 0.00 0.00 +0.101 C ATOM 54 S LIG 1 -1.709 4.742 0.578 0.00 0.00 -0.149 S ATOM 55 C LIG 1 -1.802 3.300 -0.534 0.00 0.00 +0.164 C ATOM 56 C LIG 1 -1.807 3.698 -2.001 0.00 0.00 +0.223 C ATOM 57 O LIG 1 -0.761 3.781 -2.645 0.00 0.00 -0.275 OA ATOM 58 N LIG 1 -2.990 3.983 -2.621 0.00 0.00 -0.303 N ATOM 59 H LIG 1 -2.871 4.199 -3.612 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 -4.194 4.544 -2.002 0.00 0.00 +0.163 C ATOM 61 C LIG 1 -5.401 4.085 -2.831 0.00 0.00 +0.234 C ATOM 62 O LIG 1 -5.663 4.604 -3.918 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 1.230 -5.183 2.237 0.00 0.00 +0.109 C ATOM 64 N LIG 1 -6.156 3.035 -2.404 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -6.921 2.822 -3.047 0.00 0.00 +0.150 HD ENDROOT BRANCH 52 66 ATOM 66 C LIG 1 -0.810 7.929 0.781 0.00 0.00 +0.232 C ATOM 67 O LIG 1 -1.327 8.288 1.837 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 -1.113 8.578 -0.378 0.00 0.00 -0.328 N ATOM 69 H LIG 1 -0.961 8.176 -1.296 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 -1.849 9.272 -0.311 0.00 0.00 +0.145 HD ENDBRANCH 52 66 BRANCH 37 71 ATOM 71 C LIG 1 7.820 2.062 0.298 0.00 0.00 +0.033 C BRANCH 71 72 ATOM 72 C LIG 1 8.962 3.080 0.446 0.00 0.00 +0.023 C BRANCH 72 73 ATOM 73 C LIG 1 9.125 4.066 -0.714 0.00 0.00 +0.115 C BRANCH 73 74 ATOM 74 N LIG 1 9.405 3.405 -1.976 0.00 0.00 -0.356 N ATOM 75 H LIG 1 8.583 3.126 -2.496 0.00 0.00 +0.162 HD BRANCH 74 76 ATOM 76 C LIG 1 10.525 2.706 -2.265 0.00 0.00 +0.188 C ATOM 77 N LIG 1 10.598 1.833 -3.209 0.00 0.00 -0.269 NA ATOM 78 H LIG 1 9.716 1.804 -3.719 0.00 0.00 +0.190 HD BRANCH 76 79 ATOM 79 N LIG 1 11.606 2.920 -1.499 0.00 0.00 -0.370 N ATOM 80 H LIG 1 12.409 2.425 -1.884 0.00 0.00 +0.159 HD ATOM 81 H LIG 1 11.825 3.883 -1.313 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 -4.125 6.085 -1.994 0.00 0.00 +0.067 C BRANCH 82 83 ATOM 83 C LIG 1 -5.256 6.724 -1.223 0.00 0.00 -0.042 A ATOM 84 C LIG 1 -5.194 6.855 0.171 0.00 0.00 +0.045 A ATOM 85 C LIG 1 -6.274 7.400 0.863 0.00 0.00 +0.165 A ATOM 86 F LIG 1 -6.214 7.513 2.197 0.00 0.00 -0.202 F ATOM 87 C LIG 1 -7.416 7.814 0.190 0.00 0.00 +0.152 A ATOM 88 C LIG 1 -7.490 7.701 -1.192 0.00 0.00 +0.048 A ATOM 89 C LIG 1 -6.413 7.156 -1.895 0.00 0.00 +0.007 A BRANCH 87 90 ATOM 90 O LIG 1 -8.486 8.332 0.864 0.00 0.00 -0.504 OA ATOM 91 H LIG 1 -8.255 8.318 1.812 0.00 0.00 +0.292 HD ENDBRANCH 87 90 ENDBRANCH 82 83 ENDBRANCH 60 82 BRANCH 27 92 ATOM 92 C LIG 1 5.938 -3.791 1.938 0.00 0.00 +0.032 C BRANCH 92 93 ATOM 93 C LIG 1 6.462 -5.209 1.642 0.00 0.00 +0.003 C BRANCH 93 94 ATOM 94 C LIG 1 7.019 -5.878 2.907 0.00 0.00 +0.015 C BRANCH 94 95 ATOM 95 C LIG 1 7.354 -7.358 2.708 0.00 0.00 +0.077 C BRANCH 95 96 ATOM 96 N LIG 1 8.384 -7.545 1.702 0.00 0.00 -0.330 NA ATOM 97 H LIG 1 8.621 -8.534 1.608 0.00 0.00 +0.118 HD ATOM 98 H LIG 1 9.240 -7.063 1.978 0.00 0.00 +0.118 HD ENDBRANCH 95 96 ENDBRANCH 94 95 ENDBRANCH 93 94 ENDBRANCH 92 93 ENDBRANCH 27 92 BRANCH 32 99 ATOM 99 C LIG 1 4.371 -0.512 -1.613 0.00 0.00 +0.152 C BRANCH 99 100 ATOM 100 C LIG 1 4.639 -0.140 -3.049 0.00 0.00 +0.307 C ATOM 101 O LIG 1 4.674 -0.962 -3.952 0.00 0.00 -0.251 OA BRANCH 100 102 ATOM 102 O LIG 1 4.808 1.171 -3.305 0.00 0.00 -0.481 OA ATOM 103 H LIG 1 4.766 1.821 -2.563 0.00 0.00 +0.295 HD ENDBRANCH 100 102 ENDBRANCH 99 100 ENDBRANCH 32 99 BRANCH 16 104 ATOM 104 C LIG 1 0.536 -4.362 -2.381 0.00 0.00 +0.033 C BRANCH 104 105 ATOM 105 C LIG 1 0.180 -5.701 -3.053 0.00 0.00 +0.023 C BRANCH 105 106 ATOM 106 C LIG 1 1.160 -6.843 -2.762 0.00 0.00 +0.115 C BRANCH 106 107 ATOM 107 N LIG 1 2.242 -6.800 -3.731 0.00 0.00 -0.356 N ATOM 108 H LIG 1 2.799 -5.954 -3.643 0.00 0.00 +0.162 HD BRANCH 107 109 ATOM 109 C LIG 1 3.102 -7.820 -3.945 0.00 0.00 +0.188 C ATOM 110 N LIG 1 4.356 -7.571 -4.105 0.00 0.00 -0.269 NA ATOM 111 H LIG 1 4.859 -8.454 -4.223 0.00 0.00 +0.190 HD BRANCH 109 112 ATOM 112 N LIG 1 2.577 -9.054 -4.010 0.00 0.00 -0.370 N ATOM 113 H LIG 1 1.592 -9.086 -4.243 0.00 0.00 +0.159 HD ATOM 114 H LIG 1 3.123 -9.737 -4.517 0.00 0.00 +0.159 HD ENDBRANCH 109 112 ENDBRANCH 107 109 ENDBRANCH 106 107 ENDBRANCH 105 106 ENDBRANCH 104 105 ENDBRANCH 16 104 BRANCH 11 115 ATOM 115 C LIG 1 -2.487 -3.641 1.345 0.00 0.00 +0.067 C BRANCH 115 116 ATOM 116 C LIG 1 -3.686 -3.979 2.199 0.00 0.00 -0.045 A ATOM 117 C LIG 1 -4.604 -4.954 1.769 0.00 0.00 +0.004 A ATOM 118 C LIG 1 -5.682 -5.316 2.575 0.00 0.00 +0.000 A ATOM 119 C LIG 1 -5.857 -4.707 3.817 0.00 0.00 +0.000 A ATOM 120 C LIG 1 -4.957 -3.731 4.253 0.00 0.00 +0.000 A ATOM 121 C LIG 1 -3.881 -3.364 3.444 0.00 0.00 +0.004 A ENDBRANCH 115 116 ENDBRANCH 11 115 BRANCH 6 122 ATOM 122 C LIG 1 -6.039 -1.397 0.527 0.00 0.00 +0.033 C BRANCH 122 123 ATOM 123 C LIG 1 -7.199 -2.401 0.421 0.00 0.00 +0.023 C BRANCH 123 124 ATOM 124 C LIG 1 -8.021 -2.421 1.714 0.00 0.00 +0.115 C BRANCH 124 125 ATOM 125 N LIG 1 -9.011 -3.483 1.690 0.00 0.00 -0.356 N ATOM 126 H LIG 1 -8.593 -4.412 1.698 0.00 0.00 +0.162 HD BRANCH 125 127 ATOM 127 C LIG 1 -10.091 -3.501 0.881 0.00 0.00 +0.188 C ATOM 128 N LIG 1 -10.458 -4.603 0.335 0.00 0.00 -0.269 NA ATOM 129 H LIG 1 -11.272 -4.433 -0.259 0.00 0.00 +0.190 HD BRANCH 127 130 ATOM 130 N LIG 1 -10.731 -2.329 0.714 0.00 0.00 -0.370 N ATOM 131 H LIG 1 -10.744 -1.776 1.563 0.00 0.00 +0.159 HD ATOM 132 H LIG 1 -11.664 -2.408 0.326 0.00 0.00 +0.159 HD ENDBRANCH 127 130 ENDBRANCH 125 127 ENDBRANCH 124 125 ENDBRANCH 123 124 ENDBRANCH 122 123 ENDBRANCH 6 122 BRANCH 1 133 ATOM 133 C LIG 1 -5.976 2.237 -0.023 0.00 0.00 +0.034 C BRANCH 133 135 ATOM 134 C LIG 1 -8.230 3.461 -0.093 0.00 0.00 +0.007 C ATOM 135 C LIG 1 -7.422 2.313 0.518 0.00 0.00 -0.015 C ATOM 136 C LIG 1 -7.382 2.473 2.041 0.00 0.00 +0.007 C ENDBRANCH 133 135 ENDBRANCH 1 133 TORSDOF 34