REMARK Name = BDB057750 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.091 2.015 1.321 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.195 1.927 0.263 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 1.641 0.483 -0.000 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 2.645 0.350 -1.152 0.00 0.00 +0.009 C BRANCH 4 5 ATOM 5 C LIG 1 4.002 1.002 -0.904 0.00 0.00 +0.096 C BRANCH 5 6 ATOM 6 C LIG 1 4.863 0.257 0.105 0.00 0.00 +0.213 C ATOM 7 N LIG 1 5.955 0.986 0.512 0.00 0.00 -0.310 N ATOM 8 H LIG 1 5.891 1.998 0.434 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 4.632 -0.877 0.504 0.00 0.00 -0.276 OA BRANCH 7 10 ATOM 10 C LIG 1 6.846 0.516 1.597 0.00 0.00 +0.102 C ATOM 11 C LIG 1 8.053 1.499 1.804 0.00 0.00 +0.124 C ATOM 12 C LIG 1 7.409 2.509 2.722 0.00 0.00 -0.022 A ATOM 13 C LIG 1 6.314 1.928 3.385 0.00 0.00 -0.041 A ATOM 14 C LIG 1 5.577 2.630 4.324 0.00 0.00 +0.004 A ATOM 15 C LIG 1 5.944 3.949 4.593 0.00 0.00 +0.000 A ATOM 16 C LIG 1 7.028 4.540 3.929 0.00 0.00 +0.000 A ATOM 17 C LIG 1 7.773 3.819 2.989 0.00 0.00 +0.006 A ATOM 18 C LIG 1 6.121 0.502 2.959 0.00 0.00 +0.060 C BRANCH 11 19 ATOM 19 N LIG 1 8.547 2.009 0.531 0.00 0.00 -0.305 N ATOM 20 H LIG 1 8.424 1.306 -0.195 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 9.814 2.562 0.459 0.00 0.00 +0.234 C ATOM 22 O LIG 1 10.476 2.874 1.446 0.00 0.00 -0.274 OA BRANCH 21 23 ATOM 23 C LIG 1 10.411 2.652 -0.966 0.00 0.00 +0.162 C ATOM 24 N LIG 1 11.232 1.530 -1.423 0.00 0.00 -0.288 N ATOM 25 C LIG 1 10.806 0.222 -1.169 0.00 0.00 +0.237 C ATOM 26 O LIG 1 9.731 -0.029 -0.622 0.00 0.00 -0.274 OA ATOM 27 C LIG 1 11.585 1.832 -2.799 0.00 0.00 +0.109 C ATOM 28 C LIG 1 10.350 2.554 -3.364 0.00 0.00 +0.021 C ATOM 29 C LIG 1 9.492 2.935 -2.148 0.00 0.00 +0.033 C BRANCH 25 30 ATOM 30 C LIG 1 11.888 -0.867 -1.380 0.00 0.00 +0.162 C BRANCH 30 31 ATOM 31 C LIG 1 11.383 -2.194 -2.020 0.00 0.00 +0.018 C ATOM 32 C LIG 1 9.966 -2.132 -2.628 0.00 0.00 +0.006 C ATOM 33 C LIG 1 9.709 -3.305 -3.566 0.00 0.00 +0.000 C ATOM 34 C LIG 1 10.631 -3.255 -4.785 0.00 0.00 +0.000 C ATOM 35 C LIG 1 11.947 -2.532 -4.503 0.00 0.00 +0.000 C ATOM 36 C LIG 1 12.403 -2.735 -3.062 0.00 0.00 +0.006 C ENDBRANCH 30 31 BRANCH 30 37 ATOM 37 N LIG 1 12.401 -1.058 -0.009 0.00 0.00 -0.302 N ATOM 38 H LIG 1 11.696 -0.988 0.718 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 13.514 -1.810 0.299 0.00 0.00 +0.230 C ATOM 40 O LIG 1 14.104 -2.481 -0.544 0.00 0.00 -0.274 OA BRANCH 39 41 ATOM 41 C LIG 1 13.874 -1.804 1.810 0.00 0.00 +0.137 C ATOM 42 C LIG 1 14.063 -0.380 2.335 0.00 0.00 +0.034 C BRANCH 41 43 ATOM 43 N LIG 1 15.017 -2.712 2.094 0.00 0.00 -0.309 NA ATOM 44 H LIG 1 14.869 -3.560 1.532 0.00 0.00 +0.122 HD ATOM 45 C LIG 1 16.314 -2.183 1.678 0.00 0.00 +0.101 C ENDBRANCH 41 43 ENDBRANCH 39 41 ENDBRANCH 30 37 ENDBRANCH 25 30 ENDBRANCH 21 23 ENDBRANCH 11 19 ENDBRANCH 7 10 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 46 ATOM 46 C LIG 1 -1.280 1.623 0.768 0.00 0.00 +0.000 C BRANCH 46 47 ATOM 47 C LIG 1 -2.343 1.582 1.867 0.00 0.00 +0.009 C BRANCH 47 48 ATOM 48 C LIG 1 -3.690 1.143 1.294 0.00 0.00 +0.096 C BRANCH 48 51 ATOM 49 N LIG 1 -5.857 0.299 1.945 0.00 0.00 -0.310 N ATOM 50 H LIG 1 -5.689 -0.393 1.226 0.00 0.00 +0.149 HD ATOM 51 C LIG 1 -4.782 1.065 2.348 0.00 0.00 +0.213 C ATOM 52 O LIG 1 -4.734 1.638 3.428 0.00 0.00 -0.276 OA BRANCH 49 54 ATOM 53 C LIG 1 -8.190 -0.652 2.159 0.00 0.00 +0.124 C ATOM 54 C LIG 1 -6.959 -0.008 2.879 0.00 0.00 +0.102 C ATOM 55 C LIG 1 -6.524 -1.081 3.909 0.00 0.00 +0.060 C ATOM 56 C LIG 1 -6.837 -2.344 3.158 0.00 0.00 -0.041 A ATOM 57 C LIG 1 -6.340 -3.614 3.385 0.00 0.00 +0.004 A ATOM 58 C LIG 1 -6.793 -4.655 2.569 0.00 0.00 +0.000 A ATOM 59 C LIG 1 -7.741 -4.417 1.559 0.00 0.00 +0.000 A ATOM 60 C LIG 1 -8.246 -3.135 1.343 0.00 0.00 +0.006 A ATOM 61 C LIG 1 -7.780 -2.102 2.146 0.00 0.00 -0.022 A BRANCH 53 63 ATOM 62 C LIG 1 -9.295 0.949 0.657 0.00 0.00 +0.234 C ATOM 63 N LIG 1 -8.431 -0.110 0.838 0.00 0.00 -0.305 N ATOM 64 H LIG 1 -7.864 -0.444 0.069 0.00 0.00 +0.149 HD ATOM 65 O LIG 1 -9.955 1.433 1.574 0.00 0.00 -0.274 OA BRANCH 62 68 ATOM 66 C LIG 1 -11.748 1.859 -1.451 0.00 0.00 +0.237 C ATOM 67 N LIG 1 -10.504 2.307 -1.062 0.00 0.00 -0.288 N ATOM 68 C LIG 1 -9.303 1.512 -0.786 0.00 0.00 +0.162 C ATOM 69 C LIG 1 -8.166 2.525 -0.935 0.00 0.00 +0.033 C ATOM 70 C LIG 1 -8.799 3.826 -0.453 0.00 0.00 +0.021 C ATOM 71 C LIG 1 -10.229 3.731 -0.969 0.00 0.00 +0.109 C ATOM 72 O LIG 1 -12.682 2.657 -1.605 0.00 0.00 -0.274 OA BRANCH 66 73 ATOM 73 C LIG 1 -11.974 0.337 -1.613 0.00 0.00 +0.162 C BRANCH 73 74 ATOM 74 C LIG 1 -12.925 0.041 -2.799 0.00 0.00 +0.018 C ATOM 75 C LIG 1 -13.214 -1.471 -2.932 0.00 0.00 +0.006 C ATOM 76 C LIG 1 -13.704 -1.892 -4.323 0.00 0.00 +0.000 C ATOM 77 C LIG 1 -14.349 -0.735 -5.074 0.00 0.00 +0.000 C ATOM 78 C LIG 1 -13.363 0.419 -5.273 0.00 0.00 +0.000 C ATOM 79 C LIG 1 -12.354 0.556 -4.132 0.00 0.00 +0.006 C ENDBRANCH 73 74 BRANCH 73 81 ATOM 80 C LIG 1 -12.115 -1.253 0.294 0.00 0.00 +0.230 C ATOM 81 N LIG 1 -12.554 -0.125 -0.357 0.00 0.00 -0.302 N ATOM 82 H LIG 1 -13.353 0.390 0.003 0.00 0.00 +0.150 HD ATOM 83 O LIG 1 -11.155 -1.913 -0.110 0.00 0.00 -0.274 OA BRANCH 80 84 ATOM 84 C LIG 1 -12.909 -1.627 1.570 0.00 0.00 +0.137 C ATOM 85 C LIG 1 -12.065 -1.237 2.780 0.00 0.00 +0.034 C BRANCH 84 87 ATOM 86 C LIG 1 -13.849 -3.599 2.693 0.00 0.00 +0.101 C ATOM 87 N LIG 1 -13.248 -3.062 1.484 0.00 0.00 -0.309 NA ATOM 88 H LIG 1 -12.402 -3.585 1.250 0.00 0.00 +0.122 HD ENDBRANCH 84 87 ENDBRANCH 80 84 ENDBRANCH 73 81 ENDBRANCH 66 73 ENDBRANCH 62 68 ENDBRANCH 53 63 ENDBRANCH 49 54 ENDBRANCH 48 51 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 25