REMARK Name = BDB027100 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.991 -0.393 1.029 0.00 0.00 +0.186 C ATOM 2 O LIG 1 -2.105 -0.021 2.203 0.00 0.00 -0.290 OA ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 2.819 2.035 0.949 0.00 0.00 +0.039 A ATOM 4 C LIG 1 2.533 1.346 -0.241 0.00 0.00 +0.039 A ATOM 5 C LIG 1 1.303 0.675 -0.328 0.00 0.00 +0.048 A ATOM 6 C LIG 1 0.364 0.670 0.704 0.00 0.00 +0.010 A ATOM 7 C LIG 1 -0.763 -0.110 0.268 0.00 0.00 +0.044 A ATOM 8 C LIG 1 -0.461 -0.543 -1.012 0.00 0.00 +0.095 A ATOM 9 C LIG 1 0.669 1.383 1.884 0.00 0.00 +0.011 A ATOM 10 N LIG 1 0.774 -0.062 -1.359 0.00 0.00 -0.360 N ATOM 11 H LIG 1 1.236 -0.226 -2.244 0.00 0.00 +0.165 HD ATOM 12 C LIG 1 1.890 2.061 1.992 0.00 0.00 +0.014 A BRANCH 3 15 ATOM 13 N LIG 1 5.174 2.321 0.394 0.00 0.00 -0.310 N ATOM 14 H LIG 1 5.147 1.386 0.005 0.00 0.00 +0.149 HD ATOM 15 C LIG 1 4.101 2.775 1.129 0.00 0.00 +0.244 C ATOM 16 O LIG 1 4.176 3.712 1.917 0.00 0.00 -0.270 OA BRANCH 13 17 ATOM 17 C LIG 1 6.508 2.844 0.619 0.00 0.00 +0.120 C BRANCH 17 18 ATOM 18 C LIG 1 7.495 2.313 -0.434 0.00 0.00 +0.102 C BRANCH 18 20 ATOM 19 C LIG 1 7.905 0.120 0.545 0.00 0.00 +0.104 C ATOM 20 N LIG 1 7.417 0.845 -0.633 0.00 0.00 -0.307 NA ATOM 21 C LIG 1 8.210 0.463 -1.806 0.00 0.00 +0.104 C ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 3 15 ENDBRANCH 1 7 BRANCH 1 22 ATOM 22 C LIG 1 -3.134 -1.202 0.346 0.00 0.00 +0.156 C BRANCH 22 23 ATOM 23 C LIG 1 -2.936 -2.695 0.571 0.00 0.00 -0.023 A ATOM 24 C LIG 1 -2.850 -3.566 -0.529 0.00 0.00 +0.005 A ATOM 25 C LIG 1 -2.674 -4.937 -0.339 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -2.581 -5.457 0.950 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -2.666 -4.608 2.051 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -2.843 -3.236 1.864 0.00 0.00 +0.005 A ENDBRANCH 22 23 BRANCH 22 29 ATOM 29 N LIG 1 -4.434 -0.697 0.853 0.00 0.00 -0.303 NA ATOM 30 H LIG 1 -4.419 -0.763 1.873 0.00 0.00 +0.123 HD BRANCH 29 31 ATOM 31 C LIG 1 -5.628 -1.345 0.313 0.00 0.00 +0.086 C BRANCH 31 32 ATOM 32 C LIG 1 -5.848 -1.200 -1.207 0.00 0.00 +0.051 C BRANCH 32 33 ATOM 33 C LIG 1 -5.838 0.223 -1.732 0.00 0.00 -0.028 A ATOM 34 C LIG 1 -4.981 0.660 -2.759 0.00 0.00 +0.046 A ATOM 35 CL LIG 1 -3.849 -0.393 -3.536 0.00 0.00 -0.083 Cl ATOM 36 C LIG 1 -5.018 1.984 -3.209 0.00 0.00 +0.040 A ATOM 37 C LIG 1 -5.916 2.883 -2.645 0.00 0.00 +0.042 A ATOM 38 CL LIG 1 -5.962 4.510 -3.202 0.00 0.00 -0.083 Cl ATOM 39 C LIG 1 -6.784 2.473 -1.639 0.00 0.00 +0.020 A ATOM 40 C LIG 1 -6.747 1.151 -1.190 0.00 0.00 +0.006 A ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 22 29 ENDBRANCH 1 22 TORSDOF 11