REMARK Name = BDB011001 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.716 0.946 -0.173 0.00 0.00 -0.239 N ATOM 2 N LIG 1 0.501 1.375 -0.604 0.00 0.00 -0.166 NA ATOM 3 C LIG 1 1.390 0.938 0.297 0.00 0.00 +0.094 A ATOM 4 C LIG 1 0.709 0.210 1.328 0.00 0.00 +0.032 A ATOM 5 C LIG 1 1.274 -0.407 2.446 0.00 0.00 +0.066 A ATOM 6 C LIG 1 2.684 -0.218 2.447 0.00 0.00 +0.018 A ATOM 7 C LIG 1 3.421 0.499 1.440 0.00 0.00 -0.031 A ATOM 8 C LIG 1 2.783 1.104 0.328 0.00 0.00 +0.035 A ATOM 9 C LIG 1 -0.622 0.236 1.007 0.00 0.00 +0.123 A ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -4.332 1.037 -1.254 0.00 0.00 -0.032 A ATOM 11 C LIG 1 -3.155 0.768 -0.517 0.00 0.00 +0.032 A ATOM 12 C LIG 1 -1.892 1.233 -0.926 0.00 0.00 +0.066 A ATOM 13 C LIG 1 -1.788 1.988 -2.099 0.00 0.00 +0.028 A ATOM 14 C LIG 1 -2.926 2.274 -2.846 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -4.172 1.806 -2.426 0.00 0.00 +0.005 A BRANCH 10 19 ATOM 16 C LIG 1 -7.838 1.403 1.906 0.00 0.00 +0.007 C ATOM 17 C LIG 1 -7.401 0.714 0.628 0.00 0.00 -0.012 C ATOM 18 C LIG 1 -6.019 0.021 0.658 0.00 0.00 +0.022 C ATOM 19 C LIG 1 -5.785 0.506 -0.817 0.00 0.00 +0.056 C ATOM 20 C LIG 1 -6.841 1.625 -0.489 0.00 0.00 +0.022 C BRANCH 19 21 ATOM 21 C LIG 1 -6.312 -0.552 -1.884 0.00 0.00 +0.144 A ATOM 22 N LIG 1 -5.733 -1.740 -2.240 0.00 0.00 -0.320 N ATOM 23 C LIG 1 -4.512 -2.316 -1.750 0.00 0.00 +0.151 C ATOM 24 C LIG 1 -6.541 -2.281 -3.192 0.00 0.00 +0.224 A ATOM 25 N LIG 1 -7.554 -1.479 -3.417 0.00 0.00 -0.138 NA ATOM 26 N LIG 1 -7.410 -0.388 -2.594 0.00 0.00 -0.134 NA ENDBRANCH 19 21 ENDBRANCH 10 19 ENDBRANCH 1 12 BRANCH 5 27 ATOM 27 C LIG 1 0.554 -1.155 3.522 0.00 0.00 +0.418 C ATOM 28 F LIG 1 -0.247 -2.144 3.033 0.00 0.00 -0.166 F ATOM 29 F LIG 1 -0.257 -0.351 4.265 0.00 0.00 -0.166 F ATOM 30 F LIG 1 1.391 -1.762 4.410 0.00 0.00 -0.166 F ENDBRANCH 5 27 BRANCH 7 31 ATOM 31 C LIG 1 4.932 0.627 1.574 0.00 0.00 +0.119 C BRANCH 31 32 ATOM 32 N LIG 1 5.656 0.029 0.445 0.00 0.00 -0.295 NA ATOM 33 C LIG 1 7.072 0.438 0.441 0.00 0.00 +0.119 C ATOM 34 C LIG 1 7.718 -0.016 -0.890 0.00 0.00 +0.076 C ATOM 35 C LIG 1 9.188 0.391 -0.949 0.00 0.00 +0.042 C ATOM 36 C LIG 1 7.540 -1.527 -1.134 0.00 0.00 +0.037 C ATOM 37 C LIG 1 6.754 -2.201 -0.013 0.00 0.00 +0.018 C ATOM 38 C LIG 1 5.486 -1.431 0.364 0.00 0.00 +0.085 C BRANCH 34 39 ATOM 39 O LIG 1 7.047 0.677 -1.956 0.00 0.00 -0.388 OA ATOM 40 H LIG 1 6.096 0.618 -1.732 0.00 0.00 +0.210 HD ENDBRANCH 34 39 ENDBRANCH 31 32 ENDBRANCH 7 31 TORSDOF 7