REMARK Name = BDB055989 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.143 -0.681 0.242 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.154 0.767 0.148 0.00 0.00 -0.324 NA ATOM 3 H LIG 1 0.518 0.926 -0.796 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -0.752 1.245 0.164 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.043 -1.551 -0.271 0.00 0.00 +0.133 C BRANCH 5 6 ATOM 6 O LIG 1 1.276 -1.237 -1.648 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 1.895 -1.901 -2.014 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 2.318 -1.325 0.570 0.00 0.00 +0.045 C BRANCH 8 9 ATOM 9 C LIG 1 3.501 -2.279 0.280 0.00 0.00 +0.078 C BRANCH 9 10 ATOM 10 C LIG 1 4.097 -1.955 -1.087 0.00 0.00 +0.221 C ATOM 11 N LIG 1 4.974 -0.938 -1.291 0.00 0.00 -0.270 N ATOM 12 H LIG 1 5.216 -0.837 -2.267 0.00 0.00 +0.156 HD ATOM 13 O LIG 1 3.715 -2.578 -2.088 0.00 0.00 -0.275 OA BRANCH 11 14 ATOM 14 C LIG 1 5.559 -0.033 -0.402 0.00 0.00 +0.128 A ATOM 15 N LIG 1 5.314 -0.095 0.916 0.00 0.00 -0.240 NA ATOM 16 C LIG 1 5.904 0.823 1.712 0.00 0.00 +0.116 A ATOM 17 C LIG 1 6.752 1.815 1.255 0.00 0.00 +0.065 A ATOM 18 C LIG 1 7.006 1.867 -0.106 0.00 0.00 +0.125 A ATOM 19 C LIG 1 6.402 0.930 -0.944 0.00 0.00 +0.089 A BRANCH 18 20 ATOM 20 O LIG 1 7.814 2.769 -0.742 0.00 0.00 -0.495 OA ATOM 21 C LIG 1 8.425 3.768 0.066 0.00 0.00 +0.277 C ENDBRANCH 18 20 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 23 ATOM 22 C LIG 1 4.283 -4.699 0.429 0.00 0.00 +0.004 C ATOM 23 C LIG 1 3.082 -3.760 0.381 0.00 0.00 +0.009 C ENDBRANCH 9 23 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 24 ATOM 24 C LIG 1 -1.451 -1.012 -0.542 0.00 0.00 +0.106 C BRANCH 24 25 ATOM 25 N LIG 1 -2.552 -0.071 -0.215 0.00 0.00 -0.286 NA ATOM 26 C LIG 1 -3.577 -0.569 0.734 0.00 0.00 +0.033 C ATOM 27 C LIG 1 -2.941 -1.017 2.067 0.00 0.00 +0.029 C ATOM 28 C LIG 1 -4.430 -1.739 0.193 0.00 0.00 +0.029 C ATOM 29 C LIG 1 -4.500 0.638 1.062 0.00 0.00 +0.135 C ATOM 30 N LIG 1 -5.111 1.238 -0.119 0.00 0.00 -0.267 N ATOM 31 C LIG 1 -4.301 1.456 -1.242 0.00 0.00 +0.234 C ATOM 32 O LIG 1 -4.505 2.344 -2.074 0.00 0.00 -0.274 OA ATOM 33 C LIG 1 -3.157 0.458 -1.460 0.00 0.00 +0.181 C BRANCH 30 34 ATOM 34 C LIG 1 -6.318 1.994 0.032 0.00 0.00 +0.055 A ATOM 35 C LIG 1 -7.326 1.993 -0.956 0.00 0.00 +0.062 A ATOM 36 CL LIG 1 -7.285 0.938 -2.332 0.00 0.00 -0.082 Cl ATOM 37 C LIG 1 -8.485 2.761 -0.789 0.00 0.00 +0.022 A ATOM 38 C LIG 1 -8.666 3.522 0.364 0.00 0.00 +0.002 A ATOM 39 C LIG 1 -7.696 3.506 1.361 0.00 0.00 +0.002 A ATOM 40 C LIG 1 -6.535 2.742 1.201 0.00 0.00 +0.025 A ENDBRANCH 30 34 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 12