REMARK Name = BDB059023 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.856 1.131 0.236 0.00 0.00 +0.143 A ATOM 2 C LIG 1 1.944 1.476 -0.591 0.00 0.00 +0.076 A ATOM 3 C LIG 1 1.780 2.469 -1.553 0.00 0.00 +0.029 A ATOM 4 C LIG 1 0.545 3.110 -1.700 0.00 0.00 +0.025 A ATOM 5 C LIG 1 -0.557 2.760 -0.909 0.00 0.00 +0.036 A ATOM 6 C LIG 1 -0.377 1.778 0.074 0.00 0.00 +0.070 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 3.152 0.775 -0.373 0.00 0.00 -0.278 N ATOM 8 H LIG 1 3.082 0.104 0.381 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 4.372 0.929 -1.008 0.00 0.00 +0.255 C ATOM 10 O LIG 1 4.584 1.768 -1.880 0.00 0.00 -0.269 OA BRANCH 9 11 ATOM 11 C LIG 1 5.407 0.003 -0.539 0.00 0.00 +0.075 A ATOM 12 S LIG 1 7.041 0.295 -0.986 0.00 0.00 -0.084 S ATOM 13 C LIG 1 7.608 -1.072 -0.142 0.00 0.00 +0.023 A ATOM 14 C LIG 1 6.582 -1.757 0.468 0.00 0.00 +0.017 A ATOM 15 C LIG 1 5.313 -1.142 0.236 0.00 0.00 +0.021 A BRANCH 13 16 ATOM 16 C LIG 1 9.111 -1.485 -0.081 0.00 0.00 +0.026 A ATOM 17 C LIG 1 9.619 -2.577 0.584 0.00 0.00 +0.203 A ATOM 18 O LIG 1 10.969 -2.640 0.431 0.00 0.00 -0.470 OA ATOM 19 C LIG 1 11.326 -1.579 -0.339 0.00 0.00 +0.195 A ATOM 20 C LIG 1 10.219 -0.837 -0.680 0.00 0.00 +0.050 A ENDBRANCH 13 16 ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 1 22 ATOM 21 C LIG 1 0.063 -0.173 2.071 0.00 0.00 +0.277 C ATOM 22 O LIG 1 1.115 0.151 1.170 0.00 0.00 -0.493 OA ENDBRANCH 1 22 BRANCH 5 23 ATOM 23 N LIG 1 -1.768 3.462 -1.077 0.00 0.00 -0.297 N ATOM 24 H LIG 1 -1.758 4.090 -1.874 0.00 0.00 +0.154 HD BRANCH 23 25 ATOM 25 C LIG 1 -3.095 3.043 -0.801 0.00 0.00 +0.164 A ATOM 26 C LIG 1 -4.109 3.976 -0.913 0.00 0.00 +0.181 A ATOM 27 F LIG 1 -3.876 5.234 -1.312 0.00 0.00 -0.200 F ATOM 28 C LIG 1 -5.374 3.551 -0.612 0.00 0.00 +0.156 A ATOM 29 N LIG 1 -5.656 2.292 -0.225 0.00 0.00 -0.220 NA ATOM 30 C LIG 1 -4.632 1.428 -0.134 0.00 0.00 +0.220 A ATOM 31 N LIG 1 -3.361 1.781 -0.406 0.00 0.00 -0.196 NA BRANCH 30 32 ATOM 32 N LIG 1 -4.877 0.126 0.280 0.00 0.00 -0.297 N ATOM 33 C LIG 1 -6.274 -0.312 0.297 0.00 0.00 +0.126 C ATOM 34 C LIG 1 -6.424 -1.625 1.131 0.00 0.00 +0.068 C ATOM 35 C LIG 1 -6.808 -1.302 2.579 0.00 0.00 +0.025 C ATOM 36 N LIG 1 -5.230 -2.511 1.154 0.00 0.00 -0.308 NA ATOM 37 H LIG 1 -4.644 -2.210 1.935 0.00 0.00 +0.123 HD ATOM 38 C LIG 1 -4.434 -2.314 -0.076 0.00 0.00 +0.068 C ATOM 39 C LIG 1 -3.279 -3.313 -0.087 0.00 0.00 +0.025 C ATOM 40 C LIG 1 -3.897 -0.860 -0.203 0.00 0.00 +0.126 C ENDBRANCH 30 32 ENDBRANCH 23 25 ENDBRANCH 5 23 TORSDOF 7