REMARK Name = BDB055905 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.237 2.376 0.862 0.00 0.00 -0.456 OA ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -3.798 0.268 0.309 0.00 0.00 +0.035 A ATOM 3 C LIG 1 -3.085 0.722 -0.808 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -1.875 1.407 -0.647 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -1.374 1.638 0.634 0.00 0.00 +0.129 A ATOM 6 C LIG 1 -2.088 1.209 1.752 0.00 0.00 +0.048 A ATOM 7 C LIG 1 -3.295 0.522 1.589 0.00 0.00 +0.027 A BRANCH 2 19 ATOM 8 C LIG 1 -9.337 -2.391 1.393 0.00 0.00 +0.176 C ATOM 9 C LIG 1 -10.328 -1.305 1.887 0.00 0.00 +0.238 C ATOM 10 O LIG 1 -11.536 -1.611 1.880 0.00 0.00 -0.273 OA ATOM 11 N LIG 1 -9.982 -0.026 2.257 0.00 0.00 -0.285 N ATOM 12 C LIG 1 -8.681 0.666 2.248 0.00 0.00 +0.078 C ATOM 13 C LIG 1 -8.931 2.002 2.981 0.00 0.00 +0.025 C ATOM 14 C LIG 1 -10.155 1.723 3.836 0.00 0.00 +0.034 C ATOM 15 C LIG 1 -8.118 0.969 0.856 0.00 0.00 +0.041 C ATOM 16 C LIG 1 -7.832 -0.239 -0.022 0.00 0.00 +0.111 C ATOM 17 N LIG 1 -7.096 -1.292 0.673 0.00 0.00 -0.283 N ATOM 18 C LIG 1 -5.739 -1.118 1.005 0.00 0.00 +0.307 C ATOM 19 N LIG 1 -5.040 -0.357 0.093 0.00 0.00 -0.269 N ATOM 20 H LIG 1 -5.319 -0.486 -0.865 0.00 0.00 +0.156 HD ATOM 21 O LIG 1 -5.267 -1.587 2.034 0.00 0.00 -0.252 OA ATOM 22 C LIG 1 -10.987 0.806 2.946 0.00 0.00 +0.162 C ATOM 23 C LIG 1 -7.830 -2.190 1.581 0.00 0.00 +0.141 C BRANCH 8 25 ATOM 24 C LIG 1 -9.383 -4.016 -0.486 0.00 0.00 +0.230 C ATOM 25 N LIG 1 -9.758 -2.800 0.043 0.00 0.00 -0.301 N ATOM 26 H LIG 1 -10.633 -2.407 -0.281 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 -8.574 -4.754 0.075 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 -9.962 -4.344 -1.889 0.00 0.00 +0.137 C ATOM 29 C LIG 1 -11.481 -4.213 -1.943 0.00 0.00 +0.034 C BRANCH 28 31 ATOM 30 C LIG 1 -9.204 -5.862 -3.632 0.00 0.00 +0.101 C ATOM 31 N LIG 1 -9.605 -5.736 -2.239 0.00 0.00 -0.309 NA ATOM 32 H LIG 1 -8.822 -6.011 -1.635 0.00 0.00 +0.122 HD ENDBRANCH 28 31 ENDBRANCH 24 28 ENDBRANCH 8 25 BRANCH 22 33 ATOM 33 C LIG 1 -11.870 1.580 1.937 0.00 0.00 +0.234 C ATOM 34 N LIG 1 -12.640 0.759 1.145 0.00 0.00 -0.303 N ATOM 35 H LIG 1 -12.586 -0.244 1.310 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 -11.902 2.806 1.871 0.00 0.00 -0.274 OA BRANCH 34 37 ATOM 37 C LIG 1 -13.693 1.252 0.281 0.00 0.00 +0.134 C BRANCH 37 38 ATOM 38 C LIG 1 -15.022 1.421 1.016 0.00 0.00 -0.023 A ATOM 39 C LIG 1 -15.372 0.644 2.134 0.00 0.00 +0.006 A ATOM 40 C LIG 1 -16.600 0.821 2.771 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -17.506 1.764 2.292 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -17.184 2.533 1.178 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -15.950 2.366 0.547 0.00 0.00 +0.006 A ENDBRANCH 37 38 BRANCH 37 44 ATOM 44 C LIG 1 -13.793 0.354 -0.945 0.00 0.00 -0.023 A ATOM 45 C LIG 1 -13.290 0.800 -2.178 0.00 0.00 +0.006 A ATOM 46 C LIG 1 -13.365 -0.004 -3.316 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -13.940 -1.270 -3.240 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -14.440 -1.733 -2.024 0.00 0.00 +0.000 A ATOM 49 C LIG 1 -14.359 -0.932 -0.882 0.00 0.00 +0.006 A ENDBRANCH 37 44 ENDBRANCH 34 37 ENDBRANCH 22 33 ENDBRANCH 2 19 ENDBRANCH 1 5 BRANCH 1 50 ATOM 50 C LIG 1 0.921 1.983 0.231 0.00 0.00 +0.129 A ATOM 51 C LIG 1 1.741 3.004 -0.249 0.00 0.00 +0.048 A ATOM 52 C LIG 1 2.972 2.700 -0.834 0.00 0.00 +0.027 A ATOM 53 C LIG 1 3.397 1.374 -0.936 0.00 0.00 +0.035 A ATOM 54 C LIG 1 2.575 0.352 -0.441 0.00 0.00 +0.027 A ATOM 55 C LIG 1 1.335 0.653 0.136 0.00 0.00 +0.048 A BRANCH 53 56 ATOM 56 N LIG 1 4.665 1.018 -1.441 0.00 0.00 -0.269 N ATOM 57 H LIG 1 4.889 0.035 -1.462 0.00 0.00 +0.156 HD ATOM 58 C LIG 1 5.486 1.813 -2.211 0.00 0.00 +0.307 C ATOM 59 N LIG 1 6.828 1.388 -2.238 0.00 0.00 -0.283 N ATOM 60 C LIG 1 7.398 0.671 -1.086 0.00 0.00 +0.141 C ATOM 61 C LIG 1 8.927 0.471 -1.041 0.00 0.00 +0.176 C ATOM 62 C LIG 1 9.632 1.678 -0.395 0.00 0.00 +0.238 C ATOM 63 O LIG 1 9.593 1.854 0.823 0.00 0.00 -0.273 OA ATOM 64 N LIG 1 10.436 2.442 -1.249 0.00 0.00 -0.285 N ATOM 65 C LIG 1 9.779 3.401 -2.175 0.00 0.00 +0.078 C ATOM 66 C LIG 1 10.211 4.812 -1.679 0.00 0.00 +0.025 C ATOM 67 C LIG 1 10.911 4.571 -0.350 0.00 0.00 +0.034 C ATOM 68 C LIG 1 8.254 3.397 -2.326 0.00 0.00 +0.041 C ATOM 69 C LIG 1 11.515 3.203 -0.601 0.00 0.00 +0.162 C ATOM 70 C LIG 1 7.722 2.179 -3.072 0.00 0.00 +0.111 C ATOM 71 O LIG 1 5.116 2.814 -2.817 0.00 0.00 -0.252 OA BRANCH 61 72 ATOM 72 N LIG 1 9.261 -0.675 -0.179 0.00 0.00 -0.301 N ATOM 73 H LIG 1 9.405 -0.486 0.809 0.00 0.00 +0.150 HD ATOM 74 C LIG 1 9.017 -1.968 -0.602 0.00 0.00 +0.230 C ATOM 75 O LIG 1 8.662 -2.195 -1.758 0.00 0.00 -0.274 OA BRANCH 74 76 ATOM 76 C LIG 1 9.214 -3.039 0.500 0.00 0.00 +0.137 C ATOM 77 C LIG 1 10.684 -3.161 0.883 0.00 0.00 +0.034 C BRANCH 76 78 ATOM 78 N LIG 1 8.565 -4.322 0.160 0.00 0.00 -0.309 NA ATOM 79 H LIG 1 8.499 -4.899 0.998 0.00 0.00 +0.122 HD ATOM 80 C LIG 1 9.257 -5.094 -0.869 0.00 0.00 +0.101 C ENDBRANCH 76 78 ENDBRANCH 74 76 ENDBRANCH 61 72 BRANCH 69 81 ATOM 81 C LIG 1 12.382 2.642 0.537 0.00 0.00 +0.234 C ATOM 82 N LIG 1 12.848 1.358 0.319 0.00 0.00 -0.303 N ATOM 83 H LIG 1 12.540 0.864 -0.506 0.00 0.00 +0.150 HD ATOM 84 O LIG 1 12.796 3.356 1.451 0.00 0.00 -0.274 OA BRANCH 82 85 ATOM 85 C LIG 1 14.070 0.914 0.974 0.00 0.00 +0.134 C BRANCH 85 86 ATOM 86 C LIG 1 15.321 1.367 0.212 0.00 0.00 -0.023 A ATOM 87 C LIG 1 16.493 1.667 0.926 0.00 0.00 +0.006 A ATOM 88 C LIG 1 17.660 2.050 0.264 0.00 0.00 +0.000 A ATOM 89 C LIG 1 17.677 2.138 -1.125 0.00 0.00 +0.000 A ATOM 90 C LIG 1 16.527 1.841 -1.853 0.00 0.00 +0.000 A ATOM 91 C LIG 1 15.359 1.459 -1.190 0.00 0.00 +0.006 A ENDBRANCH 85 86 BRANCH 85 92 ATOM 92 C LIG 1 14.037 -0.583 1.256 0.00 0.00 -0.023 A ATOM 93 C LIG 1 14.365 -1.544 0.286 0.00 0.00 +0.006 A ATOM 94 C LIG 1 14.390 -2.903 0.609 0.00 0.00 +0.000 A ATOM 95 C LIG 1 14.074 -3.322 1.899 0.00 0.00 +0.000 A ATOM 96 C LIG 1 13.717 -2.385 2.866 0.00 0.00 +0.000 A ATOM 97 C LIG 1 13.695 -1.028 2.546 0.00 0.00 +0.006 A ENDBRANCH 85 92 ENDBRANCH 82 85 ENDBRANCH 69 81 ENDBRANCH 53 56 ENDBRANCH 1 50 TORSDOF 18