REMARK Name = BDB022843 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.577 -1.157 -2.566 0.00 0.00 +0.014 C ATOM 2 C LIG 1 -0.434 -0.483 -1.186 0.00 0.00 -0.003 C ATOM 3 C LIG 1 -0.954 0.970 -1.178 0.00 0.00 +0.149 C ATOM 4 C LIG 1 -2.477 0.884 -0.940 0.00 0.00 +0.152 C ATOM 5 C LIG 1 -2.765 -0.564 -0.491 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -1.384 -1.138 -0.157 0.00 0.00 +0.021 C ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -3.769 -0.638 0.625 0.00 0.00 +0.049 A ATOM 8 N LIG 1 -5.057 -0.174 0.453 0.00 0.00 -0.232 N ATOM 9 C LIG 1 -5.768 -0.366 1.598 0.00 0.00 +0.105 A ATOM 10 C LIG 1 -7.128 0.058 1.614 0.00 0.00 +0.144 A ATOM 11 N LIG 1 -7.614 0.605 0.541 0.00 0.00 -0.217 NA ATOM 12 C LIG 1 -6.803 0.741 -0.558 0.00 0.00 +0.245 A ATOM 13 C LIG 1 -4.952 -0.973 2.527 0.00 0.00 +0.033 A ATOM 14 N LIG 1 -5.555 0.394 -0.665 0.00 0.00 -0.155 NA ATOM 15 C LIG 1 -3.688 -1.147 1.911 0.00 0.00 +0.026 A BRANCH 10 16 ATOM 16 N LIG 1 -7.943 -0.066 2.701 0.00 0.00 -0.341 N ATOM 17 H LIG 1 -8.769 0.519 2.637 0.00 0.00 +0.144 HD ATOM 18 H LIG 1 -7.486 -0.022 3.603 0.00 0.00 +0.144 HD ENDBRANCH 10 16 ENDBRANCH 5 7 BRANCH 3 19 ATOM 19 O LIG 1 -0.646 1.675 -2.372 0.00 0.00 -0.389 OA ATOM 20 H LIG 1 -1.502 1.746 -2.848 0.00 0.00 +0.210 HD ENDBRANCH 3 19 BRANCH 4 21 ATOM 21 O LIG 1 -3.182 1.183 -2.153 0.00 0.00 -0.389 OA ATOM 22 H LIG 1 -4.126 1.014 -1.945 0.00 0.00 +0.210 HD ENDBRANCH 4 21 BRANCH 2 23 ATOM 23 C LIG 1 1.030 -0.593 -0.692 0.00 0.00 +0.014 C BRANCH 23 24 ATOM 24 C LIG 1 2.063 0.185 -1.519 0.00 0.00 +0.036 C BRANCH 24 25 ATOM 25 C LIG 1 3.457 -0.004 -0.966 0.00 0.00 -0.043 A ATOM 26 C LIG 1 3.928 0.816 0.073 0.00 0.00 +0.032 A ATOM 27 C LIG 1 5.196 0.663 0.625 0.00 0.00 +0.076 A ATOM 28 C LIG 1 6.027 -0.352 0.118 0.00 0.00 +0.037 A ATOM 29 C LIG 1 7.304 -0.501 0.675 0.00 0.00 +0.036 A ATOM 30 C LIG 1 7.703 0.348 1.700 0.00 0.00 +0.081 A ATOM 31 C LIG 1 6.815 1.330 2.151 0.00 0.00 +0.135 A ATOM 32 CL LIG 1 9.275 0.163 2.385 0.00 0.00 -0.080 Cl ATOM 33 C LIG 1 5.558 -1.175 -0.916 0.00 0.00 +0.133 A ATOM 34 F LIG 1 6.341 -2.150 -1.403 0.00 0.00 -0.205 F ATOM 35 N LIG 1 5.585 1.480 1.620 0.00 0.00 -0.231 NA ATOM 36 C LIG 1 4.287 -1.012 -1.455 0.00 0.00 +0.042 A BRANCH 31 37 ATOM 37 N LIG 1 7.165 2.219 3.184 0.00 0.00 -0.342 N ATOM 38 H LIG 1 7.419 1.679 4.007 0.00 0.00 +0.144 HD ATOM 39 H LIG 1 7.998 2.730 2.904 0.00 0.00 +0.144 HD ENDBRANCH 31 37 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 8