REMARK Name = BDB038457 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.515 -1.083 0.650 0.00 0.00 -0.248 N ATOM 2 C LIG 1 0.219 0.051 0.966 0.00 0.00 +0.253 C ATOM 3 O LIG 1 -0.133 1.202 1.146 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.624 -0.372 1.050 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.740 0.390 1.340 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.986 -0.253 1.365 0.00 0.00 -0.032 A ATOM 7 C LIG 1 4.065 -1.637 1.076 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.917 -2.399 0.778 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.695 -1.734 0.775 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.322 -2.261 0.496 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.694 -2.572 -0.085 0.00 0.00 +0.121 A ATOM 12 N LIG 1 -2.373 -2.408 0.104 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -1.907 -1.192 0.476 0.00 0.00 +0.131 A ATOM 14 C LIG 1 -2.759 -0.110 0.661 0.00 0.00 +0.052 A ATOM 15 C LIG 1 -4.135 -0.273 0.470 0.00 0.00 -0.011 A ATOM 16 C LIG 1 -4.598 -1.543 0.117 0.00 0.00 +0.052 A BRANCH 15 17 ATOM 17 C LIG 1 -5.070 0.859 0.616 0.00 0.00 -0.007 A ATOM 18 C LIG 1 -5.905 1.296 -0.442 0.00 0.00 +0.027 A ATOM 19 C LIG 1 -6.817 2.343 -0.229 0.00 0.00 +0.012 A ATOM 20 C LIG 1 -6.891 2.981 1.008 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -6.059 2.576 2.046 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -5.160 1.525 1.853 0.00 0.00 +0.009 A BRANCH 18 23 ATOM 23 C LIG 1 -5.848 0.694 -1.772 0.00 0.00 +0.164 A ATOM 24 N LIG 1 -4.852 0.890 -2.696 0.00 0.00 -0.317 N ATOM 25 C LIG 1 -3.708 1.755 -2.589 0.00 0.00 +0.152 C ATOM 26 C LIG 1 -5.165 0.113 -3.768 0.00 0.00 +0.225 A ATOM 27 N LIG 1 -6.292 -0.519 -3.538 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -6.730 -0.142 -2.289 0.00 0.00 -0.129 NA ENDBRANCH 18 23 ENDBRANCH 15 17 BRANCH 11 29 ATOM 29 N LIG 1 -4.095 -3.850 -0.478 0.00 0.00 -0.329 N ATOM 30 H LIG 1 -3.229 -4.372 -0.597 0.00 0.00 +0.147 HD BRANCH 29 32 ATOM 31 C LIG 1 -5.146 -5.328 -2.099 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -4.934 -3.883 -1.675 0.00 0.00 +0.099 C ENDBRANCH 29 32 ENDBRANCH 11 29 ENDBRANCH 1 13 BRANCH 8 33 ATOM 33 C LIG 1 3.002 -3.870 0.473 0.00 0.00 +0.418 C ATOM 34 F LIG 1 4.271 -4.361 0.493 0.00 0.00 -0.166 F ATOM 35 F LIG 1 2.295 -4.622 1.360 0.00 0.00 -0.166 F ATOM 36 F LIG 1 2.501 -4.173 -0.755 0.00 0.00 -0.166 F ENDBRANCH 8 33 BRANCH 6 37 ATOM 37 C LIG 1 5.239 0.542 1.656 0.00 0.00 +0.116 C BRANCH 37 38 ATOM 38 N LIG 1 5.662 1.272 0.467 0.00 0.00 -0.307 NA ATOM 39 H LIG 1 5.832 0.613 -0.297 0.00 0.00 +0.123 HD BRANCH 38 40 ATOM 40 C LIG 1 6.880 2.048 0.691 0.00 0.00 +0.082 C ATOM 41 C LIG 1 7.466 2.586 -0.627 0.00 0.00 +0.131 C ATOM 42 C LIG 1 8.450 3.659 -0.166 0.00 0.00 +0.033 C ATOM 43 C LIG 1 7.889 4.189 1.155 0.00 0.00 +0.004 C ATOM 44 C LIG 1 6.661 3.337 1.478 0.00 0.00 +0.021 C BRANCH 41 45 ATOM 45 O LIG 1 8.105 1.567 -1.382 0.00 0.00 -0.390 OA ATOM 46 H LIG 1 8.846 1.220 -0.857 0.00 0.00 +0.210 HD ENDBRANCH 41 45 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 6 37 TORSDOF 10