REMARK Name = BDB006776 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.183 -0.854 0.328 0.00 0.00 +0.063 A ATOM 2 C LIG 1 -4.631 0.158 -0.534 0.00 0.00 +0.062 A ATOM 3 C LIG 1 -5.916 0.689 -0.382 0.00 0.00 +0.142 A ATOM 4 C LIG 1 -6.761 0.213 0.645 0.00 0.00 +0.076 A ATOM 5 C LIG 1 -6.311 -0.794 1.496 0.00 0.00 +0.028 A ATOM 6 C LIG 1 -5.028 -1.323 1.340 0.00 0.00 +0.017 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -8.041 0.804 0.737 0.00 0.00 -0.281 N ATOM 8 H LIG 1 -8.180 1.547 0.058 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -9.085 0.473 1.587 0.00 0.00 +0.235 C ATOM 10 O LIG 1 -9.048 -0.402 2.445 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -10.347 1.335 1.318 0.00 0.00 +0.150 C ATOM 12 C LIG 1 -10.984 0.967 -0.048 0.00 0.00 +0.074 C ATOM 13 C LIG 1 -12.521 1.004 0.225 0.00 0.00 +0.109 C ATOM 14 C LIG 1 -12.533 0.445 1.689 0.00 0.00 +0.080 C ATOM 15 N LIG 1 -11.386 1.099 2.357 0.00 0.00 -0.300 NA ATOM 16 H LIG 1 -11.659 1.982 2.791 0.00 0.00 +0.123 HD BRANCH 13 17 ATOM 17 C LIG 1 -13.323 0.152 -0.777 0.00 0.00 +0.010 A ATOM 18 C LIG 1 -13.115 -1.235 -0.888 0.00 0.00 +0.130 A ATOM 19 F LIG 1 -12.199 -1.843 -0.123 0.00 0.00 -0.205 F ATOM 20 C LIG 1 -13.822 -2.030 -1.788 0.00 0.00 +0.058 A ATOM 21 C LIG 1 -14.765 -1.444 -2.618 0.00 0.00 +0.044 A ATOM 22 CL LIG 1 -15.646 -2.409 -3.735 0.00 0.00 -0.083 Cl ATOM 23 C LIG 1 -14.997 -0.075 -2.551 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -14.283 0.717 -1.641 0.00 0.00 +0.009 A ENDBRANCH 13 17 BRANCH 12 25 ATOM 25 C LIG 1 -10.486 1.748 -1.258 0.00 0.00 -0.004 A ATOM 26 C LIG 1 -10.245 1.062 -2.462 0.00 0.00 +0.145 A ATOM 27 F LIG 1 -10.478 -0.259 -2.516 0.00 0.00 -0.204 F ATOM 28 C LIG 1 -9.766 1.722 -3.594 0.00 0.00 +0.076 A ATOM 29 CL LIG 1 -9.459 0.856 -5.049 0.00 0.00 -0.081 Cl ATOM 30 C LIG 1 -9.525 3.092 -3.548 0.00 0.00 +0.023 A ATOM 31 C LIG 1 -9.768 3.794 -2.369 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -10.243 3.131 -1.233 0.00 0.00 +0.007 A ENDBRANCH 12 25 BRANCH 13 33 ATOM 33 C LIG 1 -12.986 2.422 0.272 0.00 0.00 +0.076 C ATOM 34 N LIG 1 -13.320 3.534 0.324 0.00 0.00 -0.196 NA ENDBRANCH 13 33 BRANCH 14 35 ATOM 35 C LIG 1 -13.866 0.638 2.450 0.00 0.00 +0.026 C BRANCH 35 36 ATOM 36 C LIG 1 -14.098 -0.235 3.719 0.00 0.00 -0.036 C ATOM 37 C LIG 1 -14.178 -1.727 3.350 0.00 0.00 +0.010 C ATOM 38 C LIG 1 -13.006 -0.036 4.780 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -15.451 0.181 4.334 0.00 0.00 +0.010 C ENDBRANCH 35 36 ENDBRANCH 14 35 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 40 ATOM 40 C LIG 1 -2.827 -1.456 0.220 0.00 0.00 +0.342 C ATOM 41 O LIG 1 -2.406 -2.299 0.996 0.00 0.00 -0.245 OA BRANCH 40 42 ATOM 42 O LIG 1 -2.153 -0.947 -0.840 0.00 0.00 -0.421 OA BRANCH 42 43 ATOM 43 C LIG 1 -0.819 -1.465 -0.972 0.00 0.00 +0.371 C ATOM 44 C LIG 1 -0.323 -1.076 -2.359 0.00 0.00 +0.101 C BRANCH 43 45 ATOM 45 O LIG 1 0.035 -0.859 0.000 0.00 0.00 -0.394 OA BRANCH 45 46 ATOM 46 C LIG 1 1.039 -1.653 0.438 0.00 0.00 +0.513 C ATOM 47 O LIG 1 1.323 -2.762 0.014 0.00 0.00 -0.203 OA BRANCH 46 48 ATOM 48 O LIG 1 1.698 -0.989 1.420 0.00 0.00 -0.431 OA BRANCH 48 49 ATOM 49 C LIG 1 2.753 -1.729 2.057 0.00 0.00 +0.263 C BRANCH 49 50 ATOM 50 C LIG 1 4.046 -1.697 1.240 0.00 0.00 +0.201 C BRANCH 50 51 ATOM 51 O LIG 1 4.807 -0.506 1.460 0.00 0.00 -0.374 OA BRANCH 51 52 ATOM 52 C LIG 1 4.277 0.693 0.892 0.00 0.00 +0.188 C BRANCH 52 53 ATOM 53 C LIG 1 4.158 0.680 -0.639 0.00 0.00 +0.188 C BRANCH 53 54 ATOM 54 O LIG 1 5.284 0.113 -1.313 0.00 0.00 -0.375 OA BRANCH 54 55 ATOM 55 C LIG 1 6.501 0.826 -1.105 0.00 0.00 +0.188 C BRANCH 55 56 ATOM 56 C LIG 1 7.616 0.155 -1.909 0.00 0.00 +0.188 C BRANCH 56 57 ATOM 57 O LIG 1 8.883 0.797 -1.755 0.00 0.00 -0.375 OA BRANCH 57 58 ATOM 58 C LIG 1 9.476 0.577 -0.473 0.00 0.00 +0.188 C BRANCH 58 59 ATOM 59 C LIG 1 10.926 1.069 -0.474 0.00 0.00 +0.188 C BRANCH 59 60 ATOM 60 O LIG 1 11.801 0.359 -1.352 0.00 0.00 -0.375 OA BRANCH 60 61 ATOM 61 C LIG 1 11.954 -1.041 -1.121 0.00 0.00 +0.188 C BRANCH 61 62 ATOM 62 C LIG 1 12.360 -1.434 0.308 0.00 0.00 +0.188 C BRANCH 62 63 ATOM 63 O LIG 1 13.430 -0.646 0.829 0.00 0.00 -0.375 OA BRANCH 63 64 ATOM 64 C LIG 1 14.717 -0.980 0.313 0.00 0.00 +0.188 C BRANCH 64 65 ATOM 65 C LIG 1 15.389 -2.054 1.171 0.00 0.00 +0.188 C BRANCH 65 66 ATOM 66 O LIG 1 16.660 -2.468 0.668 0.00 0.00 -0.375 OA BRANCH 66 67 ATOM 67 C LIG 1 17.671 -1.469 0.804 0.00 0.00 +0.188 C BRANCH 67 68 ATOM 68 C LIG 1 19.040 -2.084 0.519 0.00 0.00 +0.188 C BRANCH 68 69 ATOM 69 O LIG 1 20.085 -1.114 0.622 0.00 0.00 -0.375 OA BRANCH 69 70 ATOM 70 C LIG 1 20.273 -0.379 -0.588 0.00 0.00 +0.188 C BRANCH 70 71 ATOM 71 C LIG 1 21.354 0.676 -0.375 0.00 0.00 +0.187 C BRANCH 71 73 ATOM 72 C LIG 1 22.499 2.446 -1.423 0.00 0.00 +0.194 C ATOM 73 O LIG 1 21.524 1.425 -1.577 0.00 0.00 -0.381 OA ENDBRANCH 71 73 ENDBRANCH 70 71 ENDBRANCH 69 70 ENDBRANCH 68 69 ENDBRANCH 67 68 ENDBRANCH 66 67 ENDBRANCH 65 66 ENDBRANCH 64 65 ENDBRANCH 63 64 ENDBRANCH 62 63 ENDBRANCH 61 62 ENDBRANCH 60 61 ENDBRANCH 59 60 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 1 40 BRANCH 3 74 ATOM 74 O LIG 1 -6.456 1.681 -1.172 0.00 0.00 -0.493 OA ATOM 75 C LIG 1 -5.717 2.060 -2.328 0.00 0.00 +0.277 C ENDBRANCH 3 74 TORSDOF 38