REMARK Name = BDB042319 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.129 1.804 -0.732 0.00 0.00 +0.038 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.225 1.278 -1.222 0.00 0.00 +0.109 C BRANCH 2 3 ATOM 3 N LIG 1 1.213 0.737 -2.586 0.00 0.00 -0.302 N ATOM 4 C LIG 1 1.655 -0.533 -2.964 0.00 0.00 +0.245 C ATOM 5 O LIG 1 1.356 -0.997 -4.073 0.00 0.00 -0.273 OA ATOM 6 C LIG 1 0.606 1.566 -3.622 0.00 0.00 +0.132 C BRANCH 4 7 ATOM 7 C LIG 1 2.608 -1.308 -2.022 0.00 0.00 +0.218 C ATOM 8 O LIG 1 2.468 -2.725 -2.225 0.00 0.00 -0.365 OA ATOM 9 C LIG 1 3.703 -3.443 -2.155 0.00 0.00 +0.176 C ATOM 10 C LIG 1 4.662 -2.833 -1.125 0.00 0.00 +0.112 C ATOM 11 N LIG 1 5.114 -1.494 -1.550 0.00 0.00 -0.296 NA ATOM 12 C LIG 1 4.041 -0.782 -2.281 0.00 0.00 +0.125 C BRANCH 11 13 ATOM 13 C LIG 1 5.699 -0.744 -0.425 0.00 0.00 +0.104 C BRANCH 13 14 ATOM 14 C LIG 1 7.033 -0.033 -0.807 0.00 0.00 +0.085 C ATOM 15 N LIG 1 7.706 0.462 0.434 0.00 0.00 -0.287 NA ATOM 16 C LIG 1 7.616 1.931 0.547 0.00 0.00 +0.103 C ATOM 17 C LIG 1 8.071 2.750 -0.701 0.00 0.00 +0.065 C ATOM 18 C LIG 1 9.508 3.258 -0.563 0.00 0.00 +0.025 C ATOM 19 N LIG 1 7.944 2.019 -1.980 0.00 0.00 -0.311 NA ATOM 20 H LIG 1 8.789 1.481 -2.147 0.00 0.00 +0.122 HD ATOM 21 C LIG 1 6.817 1.068 -1.890 0.00 0.00 +0.101 C BRANCH 15 22 ATOM 22 C LIG 1 9.108 -0.011 0.521 0.00 0.00 +0.181 C BRANCH 22 23 ATOM 23 C LIG 1 9.207 -1.521 0.795 0.00 0.00 +0.234 C ATOM 24 N LIG 1 10.380 -2.182 0.448 0.00 0.00 -0.268 N ATOM 25 C LIG 1 11.626 -1.761 0.043 0.00 0.00 +0.057 A ATOM 26 C LIG 1 12.393 -2.804 -0.303 0.00 0.00 +0.048 A ATOM 27 N LIG 1 13.659 -2.648 -0.788 0.00 0.00 -0.324 N ATOM 28 H LIG 1 14.207 -3.445 -1.079 0.00 0.00 +0.169 HD ATOM 29 C LIG 1 14.242 -1.413 -0.961 0.00 0.00 +0.253 A ATOM 30 C LIG 1 13.431 -0.233 -0.505 0.00 0.00 +0.023 A ATOM 31 O LIG 1 15.357 -1.294 -1.453 0.00 0.00 -0.268 OA ATOM 32 C LIG 1 11.705 -4.126 -0.135 0.00 0.00 +0.023 C ATOM 33 C LIG 1 12.459 -5.062 0.812 0.00 0.00 +0.019 C ATOM 34 C LIG 1 11.468 -4.817 -1.480 0.00 0.00 +0.019 C ATOM 35 C LIG 1 12.183 -0.436 -0.025 0.00 0.00 +0.034 A ATOM 36 C LIG 1 10.369 -3.660 0.488 0.00 0.00 +0.126 C ATOM 37 O LIG 1 8.264 -2.154 1.283 0.00 0.00 -0.274 OA BRANCH 30 38 ATOM 38 C LIG 1 14.063 1.124 -0.631 0.00 0.00 +0.075 C BRANCH 38 39 ATOM 39 C LIG 1 14.828 1.529 0.609 0.00 0.00 -0.043 A ATOM 40 C LIG 1 16.167 1.141 0.774 0.00 0.00 +0.007 A ATOM 41 C LIG 1 16.873 1.508 1.920 0.00 0.00 +0.038 A ATOM 42 C LIG 1 16.244 2.264 2.901 0.00 0.00 +0.123 A ATOM 43 F LIG 1 16.925 2.630 3.994 0.00 0.00 -0.205 F ATOM 44 C LIG 1 14.917 2.654 2.759 0.00 0.00 +0.038 A ATOM 45 C LIG 1 14.206 2.281 1.618 0.00 0.00 +0.007 A ENDBRANCH 38 39 ENDBRANCH 30 38 ENDBRANCH 22 23 ENDBRANCH 15 22 ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 4 7 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 46 ATOM 46 C LIG 1 -1.260 0.767 -0.673 0.00 0.00 +0.109 C BRANCH 46 48 ATOM 47 C LIG 1 -1.827 0.350 1.774 0.00 0.00 +0.245 C ATOM 48 N LIG 1 -1.267 -0.034 0.556 0.00 0.00 -0.302 N ATOM 49 C LIG 1 -0.673 -1.360 0.458 0.00 0.00 +0.132 C ATOM 50 O LIG 1 -1.721 -0.365 2.778 0.00 0.00 -0.273 OA BRANCH 47 53 ATOM 51 N LIG 1 -5.067 2.410 1.561 0.00 0.00 -0.296 NA ATOM 52 C LIG 1 -4.135 1.259 1.457 0.00 0.00 +0.125 C ATOM 53 C LIG 1 -2.691 1.633 1.873 0.00 0.00 +0.218 C ATOM 54 O LIG 1 -2.216 2.767 1.146 0.00 0.00 -0.365 OA ATOM 55 C LIG 1 -3.097 3.883 1.309 0.00 0.00 +0.176 C ATOM 56 C LIG 1 -4.508 3.549 0.810 0.00 0.00 +0.112 C BRANCH 51 57 ATOM 57 C LIG 1 -6.422 2.072 1.081 0.00 0.00 +0.104 C BRANCH 57 63 ATOM 58 C LIG 1 -8.341 -0.473 5.000 0.00 0.00 +0.025 C ATOM 59 C LIG 1 -9.136 0.487 4.108 0.00 0.00 +0.065 C ATOM 60 N LIG 1 -8.600 1.858 4.177 0.00 0.00 -0.311 NA ATOM 61 H LIG 1 -9.255 2.444 3.650 0.00 0.00 +0.122 HD ATOM 62 C LIG 1 -7.312 1.953 3.460 0.00 0.00 +0.101 C ATOM 63 C LIG 1 -7.248 1.207 2.084 0.00 0.00 +0.085 C ATOM 64 N LIG 1 -8.625 0.848 1.611 0.00 0.00 -0.287 NA ATOM 65 C LIG 1 -9.248 -0.037 2.647 0.00 0.00 +0.103 C BRANCH 64 66 ATOM 66 C LIG 1 -8.600 0.145 0.302 0.00 0.00 +0.181 C BRANCH 66 67 ATOM 67 C LIG 1 -9.994 -0.359 -0.119 0.00 0.00 +0.234 C ATOM 68 N LIG 1 -10.890 0.595 -0.591 0.00 0.00 -0.268 N ATOM 69 C LIG 1 -12.210 0.390 -0.920 0.00 0.00 +0.057 A ATOM 70 C LIG 1 -12.800 1.518 -1.325 0.00 0.00 +0.048 A ATOM 71 N LIG 1 -14.117 1.547 -1.683 0.00 0.00 -0.324 N ATOM 72 H LIG 1 -14.555 2.405 -1.990 0.00 0.00 +0.169 HD ATOM 73 C LIG 1 -14.921 0.430 -1.655 0.00 0.00 +0.253 A ATOM 74 C LIG 1 -14.278 -0.850 -1.188 0.00 0.00 +0.023 A ATOM 75 O LIG 1 -16.099 0.482 -1.985 0.00 0.00 -0.268 OA ATOM 76 C LIG 1 -11.869 2.693 -1.331 0.00 0.00 +0.023 C ATOM 77 C LIG 1 -11.640 3.217 -2.754 0.00 0.00 +0.019 C ATOM 78 C LIG 1 -12.350 3.821 -0.416 0.00 0.00 +0.019 C ATOM 79 C LIG 1 -12.972 -0.826 -0.850 0.00 0.00 +0.034 A ATOM 80 C LIG 1 -10.580 2.033 -0.765 0.00 0.00 +0.126 C ATOM 81 O LIG 1 -10.249 -1.562 -0.005 0.00 0.00 -0.274 OA BRANCH 74 82 ATOM 82 C LIG 1 -15.207 -2.040 -1.151 0.00 0.00 +0.075 C BRANCH 82 83 ATOM 83 C LIG 1 -14.597 -3.335 -0.654 0.00 0.00 -0.043 A ATOM 84 C LIG 1 -14.015 -4.245 -1.552 0.00 0.00 +0.007 A ATOM 85 C LIG 1 -13.421 -5.417 -1.083 0.00 0.00 +0.038 A ATOM 86 C LIG 1 -13.404 -5.676 0.281 0.00 0.00 +0.123 A ATOM 87 F LIG 1 -12.827 -6.798 0.729 0.00 0.00 -0.205 F ATOM 88 C LIG 1 -13.974 -4.790 1.189 0.00 0.00 +0.038 A ATOM 89 C LIG 1 -14.566 -3.617 0.722 0.00 0.00 +0.007 A ENDBRANCH 82 83 ENDBRANCH 74 82 ENDBRANCH 66 67 ENDBRANCH 64 66 ENDBRANCH 57 63 ENDBRANCH 51 57 ENDBRANCH 47 53 ENDBRANCH 46 48 ENDBRANCH 1 46 TORSDOF 18