REMARK Name = BDB023303 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -1.655 -0.608 2.483 0.00 0.00 +0.078 S ATOM 2 O LIG 1 -2.284 0.388 3.324 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 -1.372 -1.930 3.003 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 5 ATOM 4 C LIG 1 -2.155 -1.579 -0.057 0.00 0.00 +0.147 A ATOM 5 C LIG 1 -2.629 -0.809 1.014 0.00 0.00 +0.151 A ATOM 6 C LIG 1 -3.880 -0.177 0.956 0.00 0.00 +0.041 A ATOM 7 C LIG 1 -4.674 -0.303 -0.185 0.00 0.00 -0.011 A ATOM 8 C LIG 1 -4.206 -1.067 -1.259 0.00 0.00 +0.012 A ATOM 9 C LIG 1 -2.957 -1.699 -1.196 0.00 0.00 +0.048 A BRANCH 7 10 ATOM 10 C LIG 1 -5.948 0.377 -0.262 0.00 0.00 +0.047 A ATOM 11 C LIG 1 -7.159 -0.230 -0.514 0.00 0.00 +0.142 A ATOM 12 C LIG 1 -7.598 -1.616 -0.766 0.00 0.00 +0.090 C ATOM 13 O LIG 1 -8.141 0.711 -0.508 0.00 0.00 -0.359 OA ATOM 14 N LIG 1 -7.596 1.951 -0.238 0.00 0.00 -0.083 NA ATOM 15 C LIG 1 -6.282 1.748 -0.085 0.00 0.00 +0.088 A ATOM 16 C LIG 1 -5.385 2.888 0.219 0.00 0.00 +0.070 C ENDBRANCH 7 10 BRANCH 4 18 ATOM 17 C LIG 1 -0.588 -3.198 -0.828 0.00 0.00 +0.277 C ATOM 18 O LIG 1 -0.907 -2.129 0.056 0.00 0.00 -0.493 OA ENDBRANCH 4 18 ENDBRANCH 1 5 BRANCH 1 19 ATOM 19 N LIG 1 -0.222 0.015 1.946 0.00 0.00 -0.179 N ATOM 20 H LIG 1 0.560 -0.632 2.006 0.00 0.00 +0.177 HD ATOM 21 C LIG 1 -0.107 1.144 1.133 0.00 0.00 +0.298 C ATOM 22 O LIG 1 -1.050 1.867 0.847 0.00 0.00 -0.265 OA BRANCH 21 23 ATOM 23 C LIG 1 1.242 1.333 0.646 0.00 0.00 +0.192 A ATOM 24 O LIG 1 2.214 0.422 0.980 0.00 0.00 -0.450 OA ATOM 25 C LIG 1 3.371 0.833 0.392 0.00 0.00 +0.140 A ATOM 26 C LIG 1 3.159 2.002 -0.324 0.00 0.00 +0.056 A ATOM 27 C LIG 1 4.254 2.563 -0.990 0.00 0.00 +0.136 A ATOM 28 C LIG 1 5.506 1.942 -0.921 0.00 0.00 +0.062 A ATOM 29 C LIG 1 5.692 0.754 -0.199 0.00 0.00 +0.036 A ATOM 30 F LIG 1 4.117 3.694 -1.696 0.00 0.00 -0.205 F ATOM 31 C LIG 1 4.603 0.185 0.485 0.00 0.00 +0.070 A ATOM 32 C LIG 1 1.786 2.318 -0.158 0.00 0.00 +0.066 A BRANCH 29 33 ATOM 33 N LIG 1 6.968 0.152 -0.130 0.00 0.00 -0.330 N ATOM 34 C LIG 1 7.268 -1.227 0.135 0.00 0.00 +0.106 C ATOM 35 C LIG 1 8.681 -0.929 -0.376 0.00 0.00 +0.038 C ATOM 36 C LIG 1 8.043 0.276 -1.074 0.00 0.00 +0.106 C ENDBRANCH 29 33 ENDBRANCH 21 23 ENDBRANCH 1 19 TORSDOF 6