REMARK Name = BDB042373 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.288 1.779 2.804 0.00 0.00 -0.030 A ATOM 2 C LIG 1 -1.013 2.240 3.036 0.00 0.00 +0.005 A ATOM 3 C LIG 1 -2.097 1.358 3.013 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -1.902 -0.004 2.750 0.00 0.00 -0.030 A ATOM 5 C LIG 1 -0.604 -0.464 2.498 0.00 0.00 +0.005 A ATOM 6 C LIG 1 0.480 0.416 2.536 0.00 0.00 +0.005 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 1.469 2.712 2.894 0.00 0.00 +0.139 C BRANCH 7 9 ATOM 8 C LIG 1 3.358 2.146 1.395 0.00 0.00 +0.243 C ATOM 9 N LIG 1 2.177 2.811 1.641 0.00 0.00 -0.309 N ATOM 10 H LIG 1 1.844 3.449 0.925 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 3.878 1.376 2.197 0.00 0.00 -0.273 OA BRANCH 8 14 ATOM 12 N LIG 1 6.072 2.385 -1.307 0.00 0.00 -0.296 NA ATOM 13 C LIG 1 5.410 1.971 -0.057 0.00 0.00 +0.125 C ATOM 14 C LIG 1 3.930 2.421 -0.007 0.00 0.00 +0.217 C ATOM 15 O LIG 1 3.698 3.796 -0.370 0.00 0.00 -0.365 OA ATOM 16 C LIG 1 4.914 4.521 -0.562 0.00 0.00 +0.176 C ATOM 17 C LIG 1 5.844 3.823 -1.571 0.00 0.00 +0.112 C BRANCH 12 18 ATOM 18 C LIG 1 7.511 2.052 -1.333 0.00 0.00 +0.104 C BRANCH 18 20 ATOM 19 N LIG 1 9.311 0.321 -1.224 0.00 0.00 -0.287 NA ATOM 20 C LIG 1 7.842 0.523 -1.367 0.00 0.00 +0.085 C ATOM 21 C LIG 1 7.223 -0.189 -2.614 0.00 0.00 +0.101 C ATOM 22 N LIG 1 8.158 -0.548 -3.700 0.00 0.00 -0.311 NA ATOM 23 H LIG 1 8.601 -1.434 -3.469 0.00 0.00 +0.122 HD ATOM 24 C LIG 1 9.208 0.476 -3.801 0.00 0.00 +0.065 C ATOM 25 C LIG 1 10.122 0.154 -4.982 0.00 0.00 +0.025 C ATOM 26 C LIG 1 10.033 0.610 -2.488 0.00 0.00 +0.103 C BRANCH 19 27 ATOM 27 C LIG 1 9.618 -1.033 -0.703 0.00 0.00 +0.181 C BRANCH 27 37 ATOM 28 C LIG 1 14.957 -2.691 1.401 0.00 0.00 +0.194 A ATOM 29 C LIG 1 14.877 -4.124 1.884 0.00 0.00 +0.292 A ATOM 30 O LIG 1 15.834 -4.709 2.381 0.00 0.00 -0.264 OA ATOM 31 N LIG 1 13.659 -4.757 1.739 0.00 0.00 -0.321 N ATOM 32 H LIG 1 13.618 -5.714 2.061 0.00 0.00 +0.169 HD ATOM 33 C LIG 1 12.570 -4.138 1.198 0.00 0.00 +0.048 A ATOM 34 C LIG 1 11.222 -4.772 1.018 0.00 0.00 +0.023 C ATOM 35 C LIG 1 10.451 -3.595 0.362 0.00 0.00 +0.126 C ATOM 36 N LIG 1 11.397 -2.456 0.285 0.00 0.00 -0.268 N ATOM 37 C LIG 1 11.073 -1.181 -0.189 0.00 0.00 +0.234 C ATOM 38 O LIG 1 11.871 -0.242 -0.205 0.00 0.00 -0.274 OA ATOM 39 C LIG 1 11.280 -5.982 0.080 0.00 0.00 +0.019 C ATOM 40 C LIG 1 10.591 -5.162 2.359 0.00 0.00 +0.019 C ATOM 41 C LIG 1 12.615 -2.868 0.780 0.00 0.00 +0.060 A ATOM 42 C LIG 1 13.846 -2.128 0.871 0.00 0.00 +0.077 A BRANCH 28 43 ATOM 43 O LIG 1 16.208 -2.098 1.507 0.00 0.00 -0.451 OA BRANCH 43 48 ATOM 44 C LIG 1 16.755 3.509 0.926 0.00 0.00 +0.044 C ATOM 45 C LIG 1 16.631 2.023 1.096 0.00 0.00 -0.050 A ATOM 46 C LIG 1 17.058 1.155 0.082 0.00 0.00 +0.007 A ATOM 47 C LIG 1 16.913 -0.225 0.228 0.00 0.00 +0.046 A ATOM 48 C LIG 1 16.313 -0.738 1.375 0.00 0.00 +0.129 A ATOM 49 C LIG 1 15.889 0.112 2.396 0.00 0.00 +0.046 A ATOM 50 C LIG 1 16.038 1.492 2.250 0.00 0.00 +0.007 A ENDBRANCH 43 48 ENDBRANCH 28 43 ENDBRANCH 27 37 ENDBRANCH 19 27 ENDBRANCH 18 20 ENDBRANCH 12 18 ENDBRANCH 8 14 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 4 51 ATOM 51 C LIG 1 -3.058 -0.968 2.748 0.00 0.00 +0.139 C BRANCH 51 52 ATOM 52 N LIG 1 -3.881 -0.810 1.570 0.00 0.00 -0.309 N ATOM 53 H LIG 1 -3.857 0.077 1.083 0.00 0.00 +0.149 HD ATOM 54 C LIG 1 -4.737 -1.818 1.170 0.00 0.00 +0.243 C ATOM 55 O LIG 1 -4.792 -2.899 1.751 0.00 0.00 -0.273 OA BRANCH 54 56 ATOM 56 C LIG 1 -5.620 -1.453 -0.037 0.00 0.00 +0.217 C ATOM 57 O LIG 1 -5.896 -2.606 -0.838 0.00 0.00 -0.365 OA ATOM 58 C LIG 1 -6.804 -2.295 -1.901 0.00 0.00 +0.176 C ATOM 59 C LIG 1 -8.117 -1.706 -1.364 0.00 0.00 +0.112 C ATOM 60 N LIG 1 -7.940 -0.501 -0.515 0.00 0.00 -0.296 NA ATOM 61 C LIG 1 -6.922 -0.827 0.513 0.00 0.00 +0.125 C BRANCH 60 62 ATOM 62 C LIG 1 -7.594 0.680 -1.339 0.00 0.00 +0.104 C BRANCH 62 63 ATOM 63 C LIG 1 -7.724 2.048 -0.599 0.00 0.00 +0.085 C ATOM 64 N LIG 1 -9.167 2.403 -0.405 0.00 0.00 -0.287 NA ATOM 65 C LIG 1 -9.439 3.781 -0.851 0.00 0.00 +0.103 C ATOM 66 C LIG 1 -8.961 4.019 -2.315 0.00 0.00 +0.065 C ATOM 67 C LIG 1 -9.187 5.479 -2.709 0.00 0.00 +0.025 C ATOM 68 N LIG 1 -7.565 3.627 -2.588 0.00 0.00 -0.311 NA ATOM 69 H LIG 1 -7.040 4.409 -2.974 0.00 0.00 +0.122 HD ATOM 70 C LIG 1 -6.911 3.134 -1.376 0.00 0.00 +0.101 C BRANCH 64 71 ATOM 71 C LIG 1 -9.591 2.126 0.984 0.00 0.00 +0.181 C BRANCH 71 72 ATOM 72 C LIG 1 -10.932 2.754 1.364 0.00 0.00 +0.234 C ATOM 73 N LIG 1 -12.141 2.155 1.066 0.00 0.00 -0.268 N ATOM 74 C LIG 1 -12.510 1.047 0.338 0.00 0.00 +0.060 A ATOM 75 C LIG 1 -13.839 0.869 0.385 0.00 0.00 +0.048 A ATOM 76 N LIG 1 -14.466 -0.158 -0.262 0.00 0.00 -0.321 N ATOM 77 H LIG 1 -15.472 -0.264 -0.233 0.00 0.00 +0.169 HD ATOM 78 C LIG 1 -13.788 -1.083 -1.023 0.00 0.00 +0.292 A ATOM 79 C LIG 1 -12.287 -0.914 -1.068 0.00 0.00 +0.194 A ATOM 80 O LIG 1 -14.387 -1.959 -1.637 0.00 0.00 -0.264 OA ATOM 81 C LIG 1 -14.555 1.906 1.198 0.00 0.00 +0.023 C ATOM 82 C LIG 1 -15.205 1.295 2.444 0.00 0.00 +0.019 C ATOM 83 C LIG 1 -15.588 2.683 0.374 0.00 0.00 +0.019 C ATOM 84 C LIG 1 -11.717 0.135 -0.440 0.00 0.00 +0.077 A ATOM 85 C LIG 1 -13.363 2.810 1.581 0.00 0.00 +0.126 C ATOM 86 O LIG 1 -10.913 3.838 1.973 0.00 0.00 -0.274 OA BRANCH 79 87 ATOM 87 O LIG 1 -11.526 -1.788 -1.831 0.00 0.00 -0.451 OA BRANCH 87 88 ATOM 88 C LIG 1 -11.532 -3.111 -1.454 0.00 0.00 +0.129 A ATOM 89 C LIG 1 -11.311 -3.514 -0.136 0.00 0.00 +0.046 A ATOM 90 C LIG 1 -11.264 -4.875 0.174 0.00 0.00 +0.007 A ATOM 91 C LIG 1 -11.420 -5.837 -0.830 0.00 0.00 -0.050 A ATOM 92 C LIG 1 -11.391 -7.301 -0.505 0.00 0.00 +0.044 C ATOM 93 C LIG 1 -11.640 -5.420 -2.147 0.00 0.00 +0.007 A ATOM 94 C LIG 1 -11.682 -4.061 -2.460 0.00 0.00 +0.046 A ENDBRANCH 87 88 ENDBRANCH 79 87 ENDBRANCH 71 72 ENDBRANCH 64 71 ENDBRANCH 62 63 ENDBRANCH 60 62 ENDBRANCH 54 56 ENDBRANCH 51 52 ENDBRANCH 4 51 TORSDOF 18