REMARK Name = BDB003446 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.228 1.190 0.251 0.00 0.00 -0.323 N ATOM 2 C LIG 1 1.082 0.782 0.409 0.00 0.00 +0.069 A ATOM 3 C LIG 1 0.975 -0.571 0.711 0.00 0.00 +0.090 A ATOM 4 C LIG 1 2.131 -1.345 0.900 0.00 0.00 +0.034 A ATOM 5 C LIG 1 3.396 -0.740 0.806 0.00 0.00 -0.033 A ATOM 6 C LIG 1 3.473 0.634 0.530 0.00 0.00 +0.006 A ATOM 7 N LIG 1 -0.332 -0.951 0.813 0.00 0.00 -0.230 NA ATOM 8 C LIG 1 2.328 1.418 0.331 0.00 0.00 +0.028 A ATOM 9 C LIG 1 -1.055 0.140 0.622 0.00 0.00 +0.132 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 4.636 -1.584 1.024 0.00 0.00 +0.109 C ATOM 11 C LIG 1 5.650 -1.522 -0.114 0.00 0.00 +0.214 C ATOM 12 C LIG 1 6.331 -2.860 -0.379 0.00 0.00 +0.056 C ATOM 13 O LIG 1 6.650 -0.579 0.312 0.00 0.00 -0.390 OA ATOM 14 N LIG 1 6.612 -0.494 1.725 0.00 0.00 -0.093 NA ATOM 15 C LIG 1 5.511 -1.055 2.110 0.00 0.00 +0.066 C ATOM 16 C LIG 1 5.114 -1.150 3.547 0.00 0.00 +0.065 C ENDBRANCH 5 10 BRANCH 9 17 ATOM 17 C LIG 1 -2.561 0.221 0.812 0.00 0.00 +0.154 C ATOM 18 N LIG 1 -3.137 -1.141 0.809 0.00 0.00 -0.227 N ATOM 19 C LIG 1 -2.941 -1.888 1.993 0.00 0.00 +0.408 C ATOM 20 O LIG 1 -3.116 -3.092 2.145 0.00 0.00 -0.226 OA ATOM 21 O LIG 1 -2.555 -1.146 3.080 0.00 0.00 -0.450 OA ATOM 22 C LIG 1 -3.257 0.080 3.216 0.00 0.00 +0.236 C ATOM 23 C LIG 1 -2.940 1.005 2.068 0.00 0.00 +0.072 C BRANCH 18 24 ATOM 24 C LIG 1 -3.607 -1.709 -0.391 0.00 0.00 +0.039 C ATOM 25 C LIG 1 -3.546 -3.158 -0.600 0.00 0.00 +0.022 C ATOM 26 C LIG 1 -4.274 -3.790 -1.536 0.00 0.00 +0.014 C ATOM 27 C LIG 1 -5.165 -3.029 -2.470 0.00 0.00 +0.227 C ATOM 28 F LIG 1 -6.422 -2.988 -1.941 0.00 0.00 -0.238 F ATOM 29 C LIG 1 -4.638 -1.598 -2.671 0.00 0.00 +0.228 C ATOM 30 F LIG 1 -5.616 -0.818 -3.213 0.00 0.00 -0.238 F ATOM 31 C LIG 1 -4.115 -0.973 -1.404 0.00 0.00 +0.036 C ENDBRANCH 18 24 ENDBRANCH 9 17 BRANCH 1 34 ATOM 32 C LIG 1 -1.073 3.933 -1.679 0.00 0.00 +0.122 C ATOM 33 C LIG 1 0.223 3.309 -1.121 0.00 0.00 +0.057 C ATOM 34 C LIG 1 -0.649 2.582 -0.059 0.00 0.00 +0.094 C ATOM 35 C LIG 1 -1.801 2.704 -1.092 0.00 0.00 +0.057 C BRANCH 32 37 ATOM 36 C LIG 1 -0.428 5.144 -3.677 0.00 0.00 +0.194 C ATOM 37 O LIG 1 -1.164 4.069 -3.109 0.00 0.00 -0.380 OA ENDBRANCH 32 37 ENDBRANCH 1 34 TORSDOF 5