REMARK Name = BDB061087 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.440 -1.201 -0.085 0.00 0.00 -0.293 N ATOM 2 C LIG 1 -2.458 -1.338 0.914 0.00 0.00 +0.243 C ATOM 3 O LIG 1 -2.351 -2.385 1.557 0.00 0.00 -0.273 OA ATOM 4 C LIG 1 -1.575 -0.115 1.239 0.00 0.00 +0.217 C ATOM 5 C LIG 1 -0.589 0.208 0.108 0.00 0.00 +0.148 C ATOM 6 N LIG 1 0.661 0.413 0.833 0.00 0.00 -0.254 N ATOM 7 C LIG 1 0.467 -0.062 2.090 0.00 0.00 +0.186 C ATOM 8 C LIG 1 1.702 0.965 0.126 0.00 0.00 +0.189 C ATOM 9 N LIG 1 1.528 1.714 -0.933 0.00 0.00 -0.226 NA ATOM 10 C LIG 1 0.231 2.064 -1.229 0.00 0.00 +0.120 C ATOM 11 C LIG 1 -0.848 1.430 -0.733 0.00 0.00 +0.003 C ATOM 12 C LIG 1 -2.229 1.903 -0.955 0.00 0.00 +0.004 A ATOM 13 C LIG 1 -3.324 1.045 -1.153 0.00 0.00 -0.019 A ATOM 14 C LIG 1 -4.618 1.596 -1.225 0.00 0.00 +0.038 A ATOM 15 C LIG 1 -4.804 2.975 -1.132 0.00 0.00 +0.144 A ATOM 16 N LIG 1 -3.752 3.815 -0.952 0.00 0.00 -0.250 NA ATOM 17 C LIG 1 -2.516 3.268 -0.860 0.00 0.00 +0.120 A ATOM 18 N LIG 1 -0.729 -0.406 2.464 0.00 0.00 -0.261 NA ATOM 19 C LIG 1 -3.181 -0.446 -1.313 0.00 0.00 +0.144 C ENDROOT BRANCH 15 20 ATOM 20 C LIG 1 -6.219 3.539 -1.206 0.00 0.00 +0.434 C ATOM 21 F LIG 1 -6.280 4.878 -1.451 0.00 0.00 -0.164 F ATOM 22 F LIG 1 -6.958 2.950 -2.194 0.00 0.00 -0.164 F ATOM 23 F LIG 1 -6.922 3.332 -0.056 0.00 0.00 -0.164 F ENDBRANCH 15 20 BRANCH 1 25 ATOM 24 C LIG 1 -5.277 -2.434 1.108 0.00 0.00 +0.028 C ATOM 25 C LIG 1 -4.490 -2.240 -0.192 0.00 0.00 +0.070 C ATOM 26 C LIG 1 -3.962 -3.566 -0.740 0.00 0.00 +0.028 C ENDBRANCH 1 25 BRANCH 8 27 ATOM 27 N LIG 1 2.952 0.651 0.581 0.00 0.00 -0.312 N ATOM 28 H LIG 1 3.024 0.448 1.569 0.00 0.00 +0.149 HD BRANCH 27 29 ATOM 29 C LIG 1 4.130 1.324 0.062 0.00 0.00 +0.142 C BRANCH 29 30 ATOM 30 C LIG 1 5.367 0.653 0.586 0.00 0.00 +0.012 A ATOM 31 C LIG 1 5.727 -0.639 0.212 0.00 0.00 +0.005 A ATOM 32 C LIG 1 5.025 -1.611 -0.660 0.00 0.00 +0.080 C ATOM 33 C LIG 1 6.143 -2.639 -0.832 0.00 0.00 +0.234 C ATOM 34 O LIG 1 7.069 -2.520 0.273 0.00 0.00 -0.491 OA ATOM 35 C LIG 1 6.867 -1.243 0.728 0.00 0.00 +0.124 A ATOM 36 C LIG 1 7.694 -0.607 1.631 0.00 0.00 +0.049 A ATOM 37 C LIG 1 7.359 0.692 2.013 0.00 0.00 +0.042 A ATOM 38 C LIG 1 6.211 1.306 1.493 0.00 0.00 +0.129 A ATOM 39 F LIG 1 5.918 2.551 1.895 0.00 0.00 -0.205 F ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 8 27 TORSDOF 5