REMARK Name = BDB006764 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.866 -0.953 -0.719 0.00 0.00 -0.281 N ATOM 2 H LIG 1 -2.476 -0.871 -1.533 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 -2.464 -0.788 0.516 0.00 0.00 +0.235 C ATOM 4 O LIG 1 -1.894 -0.728 1.600 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 -0.155 -1.188 -2.389 0.00 0.00 +0.142 A ATOM 6 C LIG 1 -0.507 -1.162 -1.022 0.00 0.00 +0.076 A ATOM 7 C LIG 1 0.476 -1.358 -0.051 0.00 0.00 +0.028 A ATOM 8 C LIG 1 1.803 -1.589 -0.427 0.00 0.00 +0.017 A ATOM 9 C LIG 1 2.155 -1.623 -1.781 0.00 0.00 +0.063 A ATOM 10 C LIG 1 1.173 -1.412 -2.761 0.00 0.00 +0.062 A BRANCH 9 11 ATOM 11 C LIG 1 3.547 -1.882 -2.234 0.00 0.00 +0.342 C ATOM 12 O LIG 1 3.917 -1.719 -3.385 0.00 0.00 -0.245 OA BRANCH 11 13 ATOM 13 O LIG 1 4.298 -2.353 -1.212 0.00 0.00 -0.421 OA BRANCH 13 14 ATOM 14 C LIG 1 5.660 -2.678 -1.544 0.00 0.00 +0.369 C ATOM 15 C LIG 1 5.696 -4.060 -2.194 0.00 0.00 +0.100 C BRANCH 14 16 ATOM 16 O LIG 1 6.399 -2.732 -0.311 0.00 0.00 -0.411 OA BRANCH 16 17 ATOM 17 C LIG 1 7.736 -2.579 -0.435 0.00 0.00 +0.404 C ATOM 18 N LIG 1 8.312 -2.692 0.793 0.00 0.00 -0.271 N ATOM 19 H LIG 1 7.665 -2.615 1.566 0.00 0.00 +0.153 HD ATOM 20 O LIG 1 8.336 -2.375 -1.478 0.00 0.00 -0.226 OA BRANCH 18 21 ATOM 21 C LIG 1 9.697 -2.321 1.018 0.00 0.00 +0.228 C BRANCH 21 22 ATOM 22 C LIG 1 9.786 -0.922 1.613 0.00 0.00 +0.325 C ATOM 23 O LIG 1 8.855 -0.340 2.157 0.00 0.00 -0.249 OA BRANCH 22 24 ATOM 24 O LIG 1 11.064 -0.461 1.520 0.00 0.00 -0.459 OA BRANCH 24 25 ATOM 25 C LIG 1 11.290 0.855 2.039 0.00 0.00 +0.267 C BRANCH 25 26 ATOM 26 C LIG 1 11.193 1.862 0.923 0.00 0.00 -0.010 A ATOM 27 C LIG 1 12.249 2.018 0.013 0.00 0.00 +0.007 A ATOM 28 C LIG 1 12.153 2.942 -1.029 0.00 0.00 +0.000 A ATOM 29 C LIG 1 11.000 3.712 -1.175 0.00 0.00 +0.000 A ATOM 30 C LIG 1 9.938 3.553 -0.286 0.00 0.00 +0.000 A ATOM 31 C LIG 1 10.031 2.628 0.755 0.00 0.00 +0.007 A ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 9 11 BRANCH 5 33 ATOM 32 C LIG 1 -0.889 -1.010 -4.657 0.00 0.00 +0.277 C ATOM 33 O LIG 1 -1.194 -0.980 -3.267 0.00 0.00 -0.493 OA ENDBRANCH 5 33 ENDBRANCH 1 6 BRANCH 3 34 ATOM 34 C LIG 1 -3.994 -0.662 0.383 0.00 0.00 +0.150 C ATOM 35 C LIG 1 -4.704 -0.258 1.691 0.00 0.00 +0.074 C ATOM 36 C LIG 1 -6.064 0.316 1.148 0.00 0.00 +0.109 C ATOM 37 C LIG 1 -5.585 1.039 -0.168 0.00 0.00 +0.080 C ATOM 38 N LIG 1 -4.320 0.406 -0.606 0.00 0.00 -0.300 NA ATOM 39 H LIG 1 -3.578 1.113 -0.589 0.00 0.00 +0.123 HD BRANCH 36 40 ATOM 40 C LIG 1 -6.735 1.364 2.068 0.00 0.00 +0.010 A ATOM 41 C LIG 1 -8.129 1.427 2.251 0.00 0.00 +0.130 A ATOM 42 F LIG 1 -8.942 0.576 1.617 0.00 0.00 -0.205 F ATOM 43 C LIG 1 -8.733 2.381 3.069 0.00 0.00 +0.058 A ATOM 44 C LIG 1 -7.950 3.325 3.715 0.00 0.00 +0.044 A ATOM 45 CL LIG 1 -8.683 4.507 4.724 0.00 0.00 -0.083 Cl ATOM 46 C LIG 1 -6.572 3.325 3.536 0.00 0.00 +0.020 A ATOM 47 C LIG 1 -5.973 2.362 2.714 0.00 0.00 +0.009 A ENDBRANCH 36 40 BRANCH 35 48 ATOM 48 C LIG 1 -4.820 -1.292 2.811 0.00 0.00 -0.004 A ATOM 49 C LIG 1 -4.651 -2.674 2.624 0.00 0.00 +0.145 A ATOM 50 F LIG 1 -4.369 -3.155 1.405 0.00 0.00 -0.204 F ATOM 51 C LIG 1 -4.770 -3.575 3.687 0.00 0.00 +0.076 A ATOM 52 CL LIG 1 -4.554 -5.266 3.430 0.00 0.00 -0.081 Cl ATOM 53 C LIG 1 -5.060 -3.114 4.968 0.00 0.00 +0.023 A ATOM 54 C LIG 1 -5.219 -1.749 5.184 0.00 0.00 +0.002 A ATOM 55 C LIG 1 -5.097 -0.850 4.119 0.00 0.00 +0.007 A ENDBRANCH 35 48 BRANCH 36 56 ATOM 56 C LIG 1 -6.935 -0.850 0.816 0.00 0.00 +0.076 C ATOM 57 N LIG 1 -7.577 -1.783 0.553 0.00 0.00 -0.196 NA ENDBRANCH 36 56 BRANCH 37 58 ATOM 58 C LIG 1 -6.628 1.094 -1.310 0.00 0.00 +0.026 C BRANCH 58 59 ATOM 59 C LIG 1 -6.381 2.090 -2.482 0.00 0.00 -0.036 C ATOM 60 C LIG 1 -7.580 1.976 -3.450 0.00 0.00 +0.010 C ATOM 61 C LIG 1 -6.312 3.540 -1.974 0.00 0.00 +0.010 C ATOM 62 C LIG 1 -5.102 1.771 -3.272 0.00 0.00 +0.010 C ENDBRANCH 58 59 ENDBRANCH 37 58 ENDBRANCH 3 34 TORSDOF 18