REMARK Name = BDB057763 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.870 -0.409 -2.202 0.00 0.00 -0.060 C ATOM 2 C LIG 1 -1.873 -0.106 -2.796 0.00 0.00 -0.012 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 -0.546 0.274 -3.482 0.00 0.00 -0.012 C ATOM 4 C LIG 1 0.503 0.569 -3.988 0.00 0.00 -0.060 C BRANCH 4 5 ATOM 5 C LIG 1 1.785 0.928 -4.597 0.00 0.00 +0.249 C BRANCH 5 6 ATOM 6 O LIG 1 2.875 0.627 -3.720 0.00 0.00 -0.362 OA BRANCH 6 7 ATOM 7 C LIG 1 3.046 1.581 -2.659 0.00 0.00 +0.148 C ATOM 8 C LIG 1 4.070 1.042 -1.602 0.00 0.00 +0.133 C ATOM 9 C LIG 1 4.772 2.303 -1.191 0.00 0.00 -0.021 A ATOM 10 C LIG 1 4.517 3.352 -2.079 0.00 0.00 -0.040 A ATOM 11 C LIG 1 5.109 4.594 -1.914 0.00 0.00 +0.004 A ATOM 12 C LIG 1 5.974 4.779 -0.833 0.00 0.00 +0.000 A ATOM 13 C LIG 1 6.230 3.728 0.062 0.00 0.00 +0.000 A ATOM 14 C LIG 1 5.625 2.483 -0.113 0.00 0.00 +0.006 A ATOM 15 C LIG 1 3.611 2.921 -3.183 0.00 0.00 +0.069 C BRANCH 8 16 ATOM 16 N LIG 1 5.009 0.094 -2.177 0.00 0.00 -0.304 N ATOM 17 H LIG 1 4.968 -0.009 -3.179 0.00 0.00 +0.149 HD ATOM 18 C LIG 1 5.710 -0.806 -1.405 0.00 0.00 +0.234 C ATOM 19 O LIG 1 5.580 -0.890 -0.187 0.00 0.00 -0.274 OA BRANCH 18 20 ATOM 20 C LIG 1 6.709 -1.672 -2.211 0.00 0.00 +0.162 C ATOM 21 N LIG 1 7.498 -2.554 -1.344 0.00 0.00 -0.288 N ATOM 22 C LIG 1 8.531 -2.214 -0.496 0.00 0.00 +0.237 C ATOM 23 O LIG 1 9.016 -3.044 0.285 0.00 0.00 -0.274 OA ATOM 24 C LIG 1 7.007 -3.917 -1.388 0.00 0.00 +0.109 C ATOM 25 C LIG 1 5.735 -3.850 -2.221 0.00 0.00 +0.021 C ATOM 26 C LIG 1 5.972 -2.649 -3.129 0.00 0.00 +0.033 C BRANCH 22 27 ATOM 27 C LIG 1 9.098 -0.776 -0.536 0.00 0.00 +0.162 C BRANCH 27 28 ATOM 28 C LIG 1 10.431 -0.677 -1.321 0.00 0.00 +0.021 C ATOM 29 C LIG 1 11.545 -1.600 -0.798 0.00 0.00 +0.021 C ATOM 30 C LIG 1 12.878 -1.300 -1.498 0.00 0.00 +0.081 C ATOM 31 N LIG 1 12.752 -0.826 -2.883 0.00 0.00 -0.316 NA ATOM 32 H LIG 1 12.694 0.194 -2.873 0.00 0.00 +0.122 HD ATOM 33 C LIG 1 11.557 -1.364 -3.521 0.00 0.00 +0.081 C ATOM 34 C LIG 1 10.270 -0.887 -2.840 0.00 0.00 +0.021 C ENDBRANCH 27 28 BRANCH 27 35 ATOM 35 N LIG 1 9.298 -0.379 0.856 0.00 0.00 -0.302 N ATOM 36 H LIG 1 9.426 -1.131 1.530 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 9.411 0.929 1.248 0.00 0.00 +0.230 C ATOM 38 O LIG 1 9.287 1.873 0.467 0.00 0.00 -0.274 OA BRANCH 37 39 ATOM 39 C LIG 1 9.707 1.121 2.752 0.00 0.00 +0.137 C ATOM 40 C LIG 1 8.394 1.080 3.527 0.00 0.00 +0.034 C BRANCH 39 41 ATOM 41 N LIG 1 10.377 2.418 2.995 0.00 0.00 -0.309 NA ATOM 42 H LIG 1 9.867 3.122 2.453 0.00 0.00 +0.122 HD ATOM 43 C LIG 1 11.761 2.405 2.532 0.00 0.00 +0.101 C ENDBRANCH 39 41 ENDBRANCH 37 39 ENDBRANCH 27 35 ENDBRANCH 22 27 ENDBRANCH 18 20 ENDBRANCH 8 16 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 2 3 BRANCH 1 44 ATOM 44 C LIG 1 -4.041 -0.794 -1.403 0.00 0.00 +0.249 C BRANCH 44 45 ATOM 45 O LIG 1 -3.630 -1.656 -0.340 0.00 0.00 -0.362 OA BRANCH 45 47 ATOM 46 C LIG 1 -4.137 -0.561 1.864 0.00 0.00 +0.133 C ATOM 47 C LIG 1 -3.088 -0.942 0.771 0.00 0.00 +0.148 C ATOM 48 C LIG 1 -2.042 -1.828 1.480 0.00 0.00 +0.069 C ATOM 49 C LIG 1 -2.096 -1.298 2.876 0.00 0.00 -0.040 A ATOM 50 C LIG 1 -1.168 -1.481 3.887 0.00 0.00 +0.004 A ATOM 51 C LIG 1 -1.432 -0.913 5.136 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -2.615 -0.189 5.361 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -3.548 -0.020 4.337 0.00 0.00 +0.006 A ATOM 54 C LIG 1 -3.274 -0.572 3.096 0.00 0.00 -0.021 A BRANCH 46 56 ATOM 55 C LIG 1 -6.365 -1.450 1.274 0.00 0.00 +0.234 C ATOM 56 N LIG 1 -5.213 -1.521 2.020 0.00 0.00 -0.304 N ATOM 57 H LIG 1 -5.014 -2.355 2.562 0.00 0.00 +0.149 HD ATOM 58 O LIG 1 -6.562 -0.575 0.438 0.00 0.00 -0.274 OA BRANCH 55 61 ATOM 59 C LIG 1 -9.292 -1.409 0.631 0.00 0.00 +0.237 C ATOM 60 N LIG 1 -8.805 -2.337 1.568 0.00 0.00 -0.288 N ATOM 61 C LIG 1 -7.359 -2.596 1.540 0.00 0.00 +0.162 C ATOM 62 C LIG 1 -7.178 -3.732 0.533 0.00 0.00 +0.033 C ATOM 63 C LIG 1 -8.509 -4.479 0.554 0.00 0.00 +0.021 C ATOM 64 C LIG 1 -9.424 -3.651 1.453 0.00 0.00 +0.109 C ATOM 65 O LIG 1 -9.665 -1.724 -0.500 0.00 0.00 -0.274 OA BRANCH 59 66 ATOM 66 C LIG 1 -9.471 0.021 1.210 0.00 0.00 +0.162 C BRANCH 66 67 ATOM 67 C LIG 1 -10.608 0.071 2.261 0.00 0.00 +0.021 C ATOM 68 C LIG 1 -10.751 1.474 2.889 0.00 0.00 +0.021 C ATOM 69 C LIG 1 -12.000 2.200 2.394 0.00 0.00 +0.081 C ATOM 70 N LIG 1 -13.224 1.477 2.743 0.00 0.00 -0.316 NA ATOM 71 H LIG 1 -13.997 1.837 2.188 0.00 0.00 +0.122 HD ATOM 72 C LIG 1 -13.118 0.024 2.601 0.00 0.00 +0.081 C ATOM 73 C LIG 1 -11.959 -0.431 1.712 0.00 0.00 +0.021 C ENDBRANCH 66 67 BRANCH 66 75 ATOM 74 C LIG 1 -8.839 1.919 -0.259 0.00 0.00 +0.230 C ATOM 75 N LIG 1 -9.715 0.909 0.081 0.00 0.00 -0.302 N ATOM 76 H LIG 1 -10.261 0.523 -0.685 0.00 0.00 +0.150 HD ATOM 77 O LIG 1 -8.007 2.387 0.515 0.00 0.00 -0.274 OA BRANCH 74 78 ATOM 78 C LIG 1 -9.015 2.396 -1.718 0.00 0.00 +0.137 C ATOM 79 C LIG 1 -7.983 3.457 -2.099 0.00 0.00 +0.034 C BRANCH 78 81 ATOM 80 C LIG 1 -10.829 3.991 -1.254 0.00 0.00 +0.101 C ATOM 81 N LIG 1 -10.420 2.796 -1.988 0.00 0.00 -0.309 NA ATOM 82 H LIG 1 -10.513 2.984 -2.987 0.00 0.00 +0.122 HD ENDBRANCH 78 81 ENDBRANCH 74 78 ENDBRANCH 66 75 ENDBRANCH 59 66 ENDBRANCH 55 61 ENDBRANCH 46 56 ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 1 44 TORSDOF 21