REMARK Name = BDB030572 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.020 0.506 -0.919 0.00 0.00 +0.159 A ATOM 2 C LIG 1 1.254 1.077 -0.619 0.00 0.00 +0.203 A ATOM 3 F LIG 1 1.409 1.769 0.524 0.00 0.00 -0.198 F ATOM 4 C LIG 1 2.288 0.952 -1.542 0.00 0.00 +0.163 A ATOM 5 N LIG 1 2.073 0.306 -2.710 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 0.854 -0.208 -2.916 0.00 0.00 +0.225 A ATOM 7 N LIG 1 -0.187 -0.146 -2.073 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 -1.049 0.681 -0.001 0.00 0.00 -0.326 N ATOM 9 H LIG 1 -0.700 0.406 0.917 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 -2.294 -0.021 -0.371 0.00 0.00 +0.117 C BRANCH 10 14 ATOM 11 N LIG 1 -5.210 -1.494 2.221 0.00 0.00 -0.294 NA ATOM 12 C LIG 1 -3.754 -1.377 2.355 0.00 0.00 +0.086 C ATOM 13 C LIG 1 -3.274 0.035 2.023 0.00 0.00 +0.031 C ATOM 14 C LIG 1 -3.512 0.377 0.526 0.00 0.00 +0.046 C ATOM 15 C LIG 1 -4.736 -0.431 -0.004 0.00 0.00 +0.031 C ATOM 16 C LIG 1 -5.760 -0.710 1.097 0.00 0.00 +0.086 C BRANCH 14 17 ATOM 17 C LIG 1 -3.810 1.864 0.408 0.00 0.00 +0.115 A ATOM 18 N LIG 1 -2.830 2.815 0.237 0.00 0.00 -0.348 N ATOM 19 H LIG 1 -1.844 2.606 0.124 0.00 0.00 +0.167 HD ATOM 20 C LIG 1 -3.428 4.042 0.207 0.00 0.00 +0.104 A ATOM 21 C LIG 1 -4.769 3.786 0.350 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -4.996 2.440 0.474 0.00 0.00 -0.240 NA ENDBRANCH 14 17 BRANCH 11 23 ATOM 23 C LIG 1 -5.613 -2.921 2.161 0.00 0.00 +0.180 C BRANCH 23 27 ATOM 24 N LIG 1 -7.561 -2.211 3.459 0.00 0.00 -0.328 N ATOM 25 H LIG 1 -8.557 -2.193 3.621 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 -7.034 -1.350 3.570 0.00 0.00 +0.145 HD ATOM 27 C LIG 1 -7.092 -3.091 2.522 0.00 0.00 +0.225 C ATOM 28 O LIG 1 -7.806 -3.976 2.062 0.00 0.00 -0.275 OA ENDBRANCH 23 27 ENDBRANCH 11 23 ENDBRANCH 10 14 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 4 29 ATOM 29 N LIG 1 3.553 1.544 -1.320 0.00 0.00 -0.305 N BRANCH 29 30 ATOM 30 C LIG 1 4.438 1.734 -2.491 0.00 0.00 +0.075 C ATOM 31 C LIG 1 5.394 2.895 -2.563 0.00 0.00 +0.024 C ATOM 32 C LIG 1 4.194 2.859 -3.462 0.00 0.00 +0.024 C ENDBRANCH 29 30 BRANCH 29 33 ATOM 33 C LIG 1 4.213 1.222 -0.044 0.00 0.00 +0.142 C BRANCH 33 34 ATOM 34 C LIG 1 5.121 0.007 -0.135 0.00 0.00 -0.030 A ATOM 35 C LIG 1 6.515 0.168 -0.182 0.00 0.00 +0.006 A ATOM 36 C LIG 1 7.358 -0.942 -0.283 0.00 0.00 +0.013 A ATOM 37 C LIG 1 6.824 -2.239 -0.337 0.00 0.00 +0.055 A ATOM 38 C LIG 1 5.430 -2.400 -0.297 0.00 0.00 +0.013 A ATOM 39 C LIG 1 4.588 -1.290 -0.193 0.00 0.00 +0.006 A BRANCH 37 40 ATOM 40 C LIG 1 7.730 -3.434 -0.485 0.00 0.00 +0.417 C ATOM 41 F LIG 1 7.937 -3.765 -1.789 0.00 0.00 -0.166 F ATOM 42 F LIG 1 7.239 -4.557 0.114 0.00 0.00 -0.166 F ATOM 43 F LIG 1 8.966 -3.238 0.053 0.00 0.00 -0.166 F ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 4 29 TORSDOF 11