REMARK Name = BDB061100 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.050 -2.157 0.185 0.00 0.00 -0.295 N ATOM 2 C LIG 1 0.791 -2.481 0.697 0.00 0.00 +0.243 C ATOM 3 O LIG 1 0.531 -2.317 1.892 0.00 0.00 -0.273 OA ATOM 4 C LIG 1 -0.271 -2.974 -0.307 0.00 0.00 +0.217 C ATOM 5 C LIG 1 -0.865 -1.781 -1.067 0.00 0.00 +0.148 C ATOM 6 N LIG 1 -1.916 -1.397 -0.121 0.00 0.00 -0.254 N ATOM 7 C LIG 1 -2.240 -2.546 0.542 0.00 0.00 +0.186 C ATOM 8 C LIG 1 -2.220 -0.071 0.068 0.00 0.00 +0.189 C ATOM 9 N LIG 1 -1.534 0.923 -0.422 0.00 0.00 -0.226 NA ATOM 10 C LIG 1 -0.406 0.623 -1.135 0.00 0.00 +0.120 C ATOM 11 C LIG 1 -0.027 -0.617 -1.491 0.00 0.00 +0.003 C ATOM 12 C LIG 1 1.090 -0.805 -2.443 0.00 0.00 +0.004 A ATOM 13 C LIG 1 2.209 -1.641 -2.287 0.00 0.00 -0.019 A ATOM 14 C LIG 1 3.159 -1.681 -3.337 0.00 0.00 +0.038 A ATOM 15 C LIG 1 3.004 -0.906 -4.489 0.00 0.00 +0.144 A ATOM 16 N LIG 1 1.922 -0.111 -4.650 0.00 0.00 -0.250 NA ATOM 17 C LIG 1 1.014 -0.083 -3.646 0.00 0.00 +0.120 A ATOM 18 N LIG 1 -1.444 -3.577 0.446 0.00 0.00 -0.261 NA ATOM 19 C LIG 1 2.496 -2.577 -1.133 0.00 0.00 +0.143 C ENDROOT BRANCH 15 20 ATOM 20 C LIG 1 4.057 -0.993 -5.588 0.00 0.00 +0.434 C ATOM 21 F LIG 1 5.327 -0.881 -5.097 0.00 0.00 -0.164 F ATOM 22 F LIG 1 4.026 -2.194 -6.237 0.00 0.00 -0.164 F ATOM 23 F LIG 1 3.948 -0.039 -6.554 0.00 0.00 -0.164 F ENDBRANCH 15 20 BRANCH 8 24 ATOM 24 N LIG 1 -3.329 0.161 0.841 0.00 0.00 -0.312 N ATOM 25 H LIG 1 -3.440 -0.493 1.606 0.00 0.00 +0.149 HD BRANCH 24 26 ATOM 26 C LIG 1 -3.674 1.513 1.254 0.00 0.00 +0.142 C BRANCH 26 27 ATOM 27 C LIG 1 -5.030 1.509 1.901 0.00 0.00 +0.012 A ATOM 28 C LIG 1 -6.194 1.240 1.186 0.00 0.00 +0.005 A ATOM 29 C LIG 1 -6.372 0.865 -0.238 0.00 0.00 +0.080 C ATOM 30 C LIG 1 -7.887 1.037 -0.348 0.00 0.00 +0.234 C ATOM 31 O LIG 1 -8.473 0.923 0.970 0.00 0.00 -0.491 OA ATOM 32 C LIG 1 -7.433 1.222 1.812 0.00 0.00 +0.124 A ATOM 33 C LIG 1 -7.580 1.464 3.163 0.00 0.00 +0.049 A ATOM 34 C LIG 1 -6.429 1.746 3.899 0.00 0.00 +0.042 A ATOM 35 C LIG 1 -5.176 1.768 3.269 0.00 0.00 +0.129 A ATOM 36 F LIG 1 -4.095 2.033 4.016 0.00 0.00 -0.205 F ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 8 24 BRANCH 1 37 ATOM 37 C LIG 1 3.047 -1.614 1.117 0.00 0.00 +0.111 C BRANCH 37 42 ATOM 38 C LIG 1 6.397 2.104 0.792 0.00 0.00 +0.104 C ATOM 39 N LIG 1 5.110 1.972 1.466 0.00 0.00 -0.305 NA ATOM 40 C LIG 1 3.979 2.063 0.536 0.00 0.00 +0.084 C ATOM 41 C LIG 1 3.418 0.701 0.133 0.00 0.00 +0.020 C ATOM 42 C LIG 1 2.911 -0.096 1.350 0.00 0.00 +0.009 C ATOM 43 C LIG 1 3.657 0.330 2.632 0.00 0.00 +0.020 C ATOM 44 C LIG 1 5.083 0.781 2.324 0.00 0.00 +0.084 C ENDBRANCH 37 42 ENDBRANCH 1 37 TORSDOF 6