REMARK Name = BDB030591 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.398 -0.172 -0.344 0.00 0.00 +0.160 A ATOM 2 C LIG 1 -0.367 -0.521 0.528 0.00 0.00 +0.203 A ATOM 3 F LIG 1 -0.624 -0.552 1.847 0.00 0.00 -0.198 F ATOM 4 C LIG 1 0.886 -0.825 -0.001 0.00 0.00 +0.163 A ATOM 5 N LIG 1 1.064 -0.781 -1.341 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 0.012 -0.457 -2.106 0.00 0.00 +0.225 A ATOM 7 N LIG 1 -1.222 -0.162 -1.675 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 -2.681 0.072 0.185 0.00 0.00 -0.324 N ATOM 9 H LIG 1 -2.570 0.568 1.071 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 -3.679 0.725 -0.676 0.00 0.00 +0.140 C BRANCH 10 14 ATOM 11 N LIG 1 -6.716 0.053 0.081 0.00 0.00 -0.291 NA ATOM 12 C LIG 1 -5.941 -1.194 0.321 0.00 0.00 +0.119 C ATOM 13 C LIG 1 -4.931 -1.533 -0.794 0.00 0.00 +0.162 C ATOM 14 C LIG 1 -4.488 -0.272 -1.561 0.00 0.00 +0.109 C ATOM 15 C LIG 1 -5.730 0.434 -2.156 0.00 0.00 +0.054 C ATOM 16 C LIG 1 -7.015 0.189 -1.353 0.00 0.00 +0.088 C BRANCH 13 17 ATOM 17 O LIG 1 -5.540 -2.449 -1.729 0.00 0.00 -0.388 OA ATOM 18 H LIG 1 -4.981 -2.388 -2.531 0.00 0.00 +0.210 HD ENDBRANCH 13 17 BRANCH 14 19 ATOM 19 O LIG 1 -3.692 -0.706 -2.688 0.00 0.00 -0.384 OA ATOM 20 H LIG 1 -2.758 -0.674 -2.387 0.00 0.00 +0.210 HD ENDBRANCH 14 19 BRANCH 11 21 ATOM 21 C LIG 1 -7.968 0.006 0.886 0.00 0.00 +0.180 C BRANCH 21 25 ATOM 22 N LIG 1 -7.728 2.431 1.088 0.00 0.00 -0.328 N ATOM 23 H LIG 1 -6.789 2.261 0.750 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -8.112 3.364 1.029 0.00 0.00 +0.145 HD ATOM 25 C LIG 1 -8.613 1.391 0.990 0.00 0.00 +0.225 C ATOM 26 O LIG 1 -9.823 1.579 1.042 0.00 0.00 -0.275 OA ENDBRANCH 21 25 ENDBRANCH 11 21 ENDBRANCH 10 14 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 4 27 ATOM 27 N LIG 1 2.004 -1.140 0.809 0.00 0.00 -0.305 N BRANCH 27 28 ATOM 28 C LIG 1 1.896 -1.269 2.273 0.00 0.00 +0.075 C ATOM 29 C LIG 1 3.035 -0.919 3.196 0.00 0.00 +0.024 C ATOM 30 C LIG 1 1.819 -0.049 3.155 0.00 0.00 +0.024 C ENDBRANCH 27 28 BRANCH 27 31 ATOM 31 C LIG 1 3.072 -1.910 0.153 0.00 0.00 +0.142 C BRANCH 31 32 ATOM 32 C LIG 1 4.356 -1.112 0.026 0.00 0.00 -0.030 A ATOM 33 C LIG 1 5.573 -1.656 0.451 0.00 0.00 +0.005 A ATOM 34 C LIG 1 6.761 -0.931 0.320 0.00 0.00 +0.007 A ATOM 35 C LIG 1 6.778 0.358 -0.248 0.00 0.00 +0.001 A ATOM 36 C LIG 1 5.554 0.889 -0.684 0.00 0.00 +0.007 A ATOM 37 C LIG 1 4.365 0.163 -0.553 0.00 0.00 +0.005 A BRANCH 35 38 ATOM 38 C LIG 1 8.113 1.112 -0.359 0.00 0.00 +0.282 C BRANCH 38 39 ATOM 39 C LIG 1 8.585 1.611 1.013 0.00 0.00 +0.431 C ATOM 40 F LIG 1 8.736 0.592 1.898 0.00 0.00 -0.167 F ATOM 41 F LIG 1 9.783 2.239 0.953 0.00 0.00 -0.167 F ATOM 42 F LIG 1 7.710 2.480 1.571 0.00 0.00 -0.167 F ENDBRANCH 38 39 BRANCH 38 43 ATOM 43 C LIG 1 8.092 2.377 -1.226 0.00 0.00 +0.431 C ATOM 44 F LIG 1 7.673 2.074 -2.486 0.00 0.00 -0.167 F ATOM 45 F LIG 1 7.267 3.340 -0.761 0.00 0.00 -0.167 F ATOM 46 F LIG 1 9.317 2.933 -1.367 0.00 0.00 -0.167 F ENDBRANCH 38 43 BRANCH 38 47 ATOM 47 O LIG 1 9.059 0.152 -0.935 0.00 0.00 -0.369 OA ATOM 48 H LIG 1 8.677 -0.145 -1.783 0.00 0.00 +0.211 HD ENDBRANCH 38 47 ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 4 27 TORSDOF 15