REMARK Name = BDB030494 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.172 0.743 -0.995 0.00 0.00 +0.159 A ATOM 2 C LIG 1 -1.103 0.447 -0.525 0.00 0.00 +0.203 A ATOM 3 F LIG 1 -1.562 -0.817 -0.560 0.00 0.00 -0.198 F ATOM 4 C LIG 1 -1.881 1.480 -0.003 0.00 0.00 +0.163 A ATOM 5 N LIG 1 -1.402 2.738 0.030 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 -0.171 2.935 -0.460 0.00 0.00 +0.225 A ATOM 7 N LIG 1 0.641 2.002 -0.976 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 0.936 -0.278 -1.577 0.00 0.00 -0.326 N ATOM 9 H LIG 1 0.818 -1.164 -1.088 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 2.323 0.008 -1.926 0.00 0.00 +0.109 C BRANCH 10 14 ATOM 11 N LIG 1 5.661 -0.605 0.901 0.00 0.00 -0.292 NA ATOM 12 C LIG 1 4.300 -0.963 1.337 0.00 0.00 +0.116 C ATOM 13 C LIG 1 3.227 -1.072 0.232 0.00 0.00 +0.133 C ATOM 14 C LIG 1 3.251 0.147 -0.705 0.00 0.00 +0.037 C ATOM 15 C LIG 1 4.686 0.432 -1.179 0.00 0.00 +0.023 C ATOM 16 C LIG 1 5.653 0.556 0.000 0.00 0.00 +0.085 C BRANCH 13 17 ATOM 17 O LIG 1 3.353 -2.299 -0.485 0.00 0.00 -0.390 OA ATOM 18 H LIG 1 4.179 -2.276 -0.994 0.00 0.00 +0.210 HD ENDBRANCH 13 17 BRANCH 11 19 ATOM 19 C LIG 1 6.421 -1.754 0.362 0.00 0.00 +0.180 C BRANCH 19 23 ATOM 20 N LIG 1 8.322 -0.866 1.618 0.00 0.00 -0.328 N ATOM 21 H LIG 1 7.613 -0.330 2.107 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 9.285 -0.566 1.672 0.00 0.00 +0.145 HD ATOM 23 C LIG 1 7.929 -1.502 0.473 0.00 0.00 +0.225 C ATOM 24 O LIG 1 8.742 -1.875 -0.365 0.00 0.00 -0.275 OA ENDBRANCH 19 23 ENDBRANCH 11 19 ENDBRANCH 10 14 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 4 25 ATOM 25 N LIG 1 -3.184 1.179 0.496 0.00 0.00 -0.304 N BRANCH 25 26 ATOM 26 C LIG 1 -3.817 1.962 1.589 0.00 0.00 +0.075 C ATOM 27 C LIG 1 -3.083 2.807 2.590 0.00 0.00 +0.024 C ATOM 28 C LIG 1 -3.981 3.454 1.569 0.00 0.00 +0.024 C ENDBRANCH 25 26 BRANCH 25 29 ATOM 29 C LIG 1 -4.099 0.874 -0.631 0.00 0.00 +0.162 C BRANCH 29 30 ATOM 30 C LIG 1 -5.185 -0.112 -0.231 0.00 0.00 +0.059 A ATOM 31 N LIG 1 -6.478 0.291 -0.348 0.00 0.00 -0.258 NA ATOM 32 C LIG 1 -7.445 -0.587 0.005 0.00 0.00 +0.123 A ATOM 33 C LIG 1 -7.198 -1.866 0.478 0.00 0.00 +0.073 A ATOM 34 C LIG 1 -5.864 -2.269 0.580 0.00 0.00 +0.016 A ATOM 35 C LIG 1 -4.847 -1.385 0.225 0.00 0.00 +0.025 A BRANCH 33 36 ATOM 36 C LIG 1 -8.340 -2.769 0.823 0.00 0.00 +0.419 C ATOM 37 F LIG 1 -7.990 -3.784 1.662 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -8.882 -3.363 -0.275 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -9.366 -2.117 1.438 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 25 29 ENDBRANCH 4 25 TORSDOF 11