MODEL 1 COMPND Configuration number : 7 AUTHOR GENERATED BY OPEN BABEL 2.4.1 HETATM 1 N UNL 1 1.386 -0.292 0.014 1.00 0.00 N HETATM 2 N UNL 1 -1.386 0.292 0.007 1.00 0.00 N HETATM 3 C UNL 1 0.919 0.971 -0.019 1.00 0.00 C HETATM 4 C UNL 1 -0.449 1.259 -0.022 1.00 0.00 C HETATM 5 C UNL 1 -0.919 -0.971 0.007 1.00 0.00 C HETATM 6 C UNL 1 0.449 -1.259 0.011 1.00 0.00 C HETATM 7 H UNL 1 1.661 1.766 -0.026 1.00 0.00 H HETATM 8 H UNL 1 -0.807 2.286 -0.032 1.00 0.00 H HETATM 9 H UNL 1 0.807 -2.286 0.027 1.00 0.00 H HETATM 10 H UNL 1 -1.661 -1.766 0.021 1.00 0.00 H HETATM 11 O HOH 2 4.175 -0.579 -0.379 1.00 0.00 O HETATM 12 H HOH 0 3.202 -0.812 -0.383 1.00 0.00 H HETATM 13 H HOH 0 4.567 -0.802 0.514 1.00 0.00 H HETATM 14 O HOH 3 -3.770 0.964 -1.494 1.00 0.00 O HETATM 15 H HOH 0 -3.352 1.740 -1.966 1.00 0.00 H HETATM 16 H HOH 0 -3.087 0.517 -0.917 1.00 0.00 H CONECT 1 3 6 CONECT 2 4 5 CONECT 3 7 4 1 CONECT 4 8 3 2 CONECT 5 2 6 10 CONECT 6 5 1 9 CONECT 7 3 CONECT 8 4 CONECT 9 6 CONECT 10 5 CONECT 11 12 13 CONECT 12 11 CONECT 13 11 CONECT 14 15 16 CONECT 15 14 CONECT 16 14 MASTER 0 0 0 0 0 0 0 0 16 0 16 0 ENDMDL MODEL 2 COMPND Configuration number : 14 AUTHOR GENERATED BY OPEN BABEL 2.4.1 HETATM 1 N UNL 1 1.386 -0.292 0.014 1.00 0.00 N HETATM 2 N UNL 1 -1.386 0.292 0.007 1.00 0.00 N HETATM 3 C UNL 1 0.919 0.971 -0.019 1.00 0.00 C HETATM 4 C UNL 1 -0.449 1.259 -0.022 1.00 0.00 C HETATM 5 C UNL 1 -0.919 -0.971 0.007 1.00 0.00 C HETATM 6 C UNL 1 0.449 -1.259 0.011 1.00 0.00 C HETATM 7 H UNL 1 1.661 1.766 -0.026 1.00 0.00 H HETATM 8 H UNL 1 -0.807 2.286 -0.032 1.00 0.00 H HETATM 9 H UNL 1 0.807 -2.286 0.027 1.00 0.00 H HETATM 10 H UNL 1 -1.661 -1.766 0.021 1.00 0.00 H CONECT 1 3 6 CONECT 2 4 5 CONECT 3 7 4 1 CONECT 4 8 3 2 CONECT 5 2 6 10 CONECT 6 5 1 9 CONECT 7 3 CONECT 8 4 CONECT 9 6 CONECT 10 5 MASTER 0 0 0 0 0 0 0 0 10 0 10 0 ENDMDL MODEL 3 COMPND Configuration number : 21 AUTHOR GENERATED BY OPEN BABEL 2.4.1 HETATM 1 N UNL 1 1.386 -0.292 0.014 1.00 0.00 N HETATM 2 N UNL 1 -1.386 0.292 0.007 1.00 0.00 N HETATM 3 C UNL 1 0.919 0.971 -0.019 1.00 0.00 C HETATM 4 C UNL 1 -0.449 1.259 -0.022 1.00 0.00 C HETATM 5 C UNL 1 -0.919 -0.971 0.007 1.00 0.00 C HETATM 6 C UNL 1 0.449 -1.259 0.011 1.00 0.00 C HETATM 7 H UNL 1 1.661 1.766 -0.026 1.00 0.00 H HETATM 8 H UNL 1 -0.807 2.286 -0.032 1.00 0.00 H HETATM 9 H UNL 1 0.807 -2.286 0.027 1.00 0.00 H HETATM 10 H UNL 1 -1.661 -1.766 0.021 1.00 0.00 H HETATM 11 O HOH 2 4.160 0.699 -0.697 1.00 0.00 O HETATM 12 H HOH 0 3.252 0.295 -0.813 1.00 0.00 H HETATM 13 H HOH 0 4.590 0.322 0.124 1.00 0.00 H HETATM 14 O HOH 3 -3.658 -0.213 1.525 1.00 0.00 O HETATM 15 H HOH 0 -2.766 -0.215 1.073 1.00 0.00 H HETATM 16 H HOH 0 -4.132 0.644 1.325 1.00 0.00 H CONECT 1 3 6 CONECT 2 4 5 CONECT 3 7 4 1 CONECT 4 8 3 2 CONECT 5 2 6 10 CONECT 6 5 1 9 CONECT 7 3 CONECT 8 4 CONECT 9 6 CONECT 10 5 CONECT 11 12 13 CONECT 12 11 CONECT 13 11 CONECT 14 15 16 CONECT 15 14 CONECT 16 14 MASTER 0 0 0 0 0 0 0 0 16 0 16 0 ENDMDL MODEL 4 COMPND Configuration number : 28 AUTHOR GENERATED BY OPEN BABEL 2.4.1 HETATM 1 N UNL 1 1.386 -0.292 0.014 1.00 0.00 N HETATM 2 N UNL 1 -1.386 0.292 0.007 1.00 0.00 N HETATM 3 C UNL 1 0.919 0.971 -0.019 1.00 0.00 C HETATM 4 C UNL 1 -0.449 1.259 -0.022 1.00 0.00 C HETATM 5 C UNL 1 -0.919 -0.971 0.007 1.00 0.00 C HETATM 6 C UNL 1 0.449 -1.259 0.011 1.00 0.00 C HETATM 7 H UNL 1 1.661 1.766 -0.026 1.00 0.00 H HETATM 8 H UNL 1 -0.807 2.286 -0.032 1.00 0.00 H HETATM 9 H UNL 1 0.807 -2.286 0.027 1.00 0.00 H HETATM 10 H UNL 1 -1.661 -1.766 0.021 1.00 0.00 H HETATM 11 O HOH 2 4.047 1.182 -0.150 1.00 0.00 O HETATM 12 H HOH 0 3.417 0.517 -0.552 1.00 0.00 H HETATM 13 H HOH 0 4.164 0.985 0.823 1.00 0.00 H HETATM 14 O HOH 3 -3.971 0.131 1.112 1.00 0.00 O HETATM 15 H HOH 0 -2.972 0.162 1.143 1.00 0.00 H HETATM 16 H HOH 0 -4.289 0.498 0.238 1.00 0.00 H CONECT 1 3 6 CONECT 2 4 5 CONECT 3 7 4 1 CONECT 4 8 3 2 CONECT 5 2 6 10 CONECT 6 5 1 9 CONECT 7 3 CONECT 8 4 CONECT 9 6 CONECT 10 5 CONECT 11 12 13 CONECT 12 11 CONECT 13 11 CONECT 14 16 15 CONECT 15 14 CONECT 16 14 MASTER 0 0 0 0 0 0 0 0 16 0 16 0 ENDMDL MODEL 5 COMPND Configuration number : 35 AUTHOR GENERATED BY OPEN BABEL 2.4.1 HETATM 1 N UNL 1 1.386 -0.292 0.014 1.00 0.00 N HETATM 2 N UNL 1 -1.386 0.292 0.007 1.00 0.00 N HETATM 3 C UNL 1 0.919 0.971 -0.019 1.00 0.00 C HETATM 4 C UNL 1 -0.449 1.259 -0.022 1.00 0.00 C HETATM 5 C UNL 1 -0.919 -0.971 0.007 1.00 0.00 C HETATM 6 C UNL 1 0.449 -1.259 0.011 1.00 0.00 C HETATM 7 H UNL 1 1.661 1.766 -0.026 1.00 0.00 H HETATM 8 H UNL 1 -0.807 2.286 -0.032 1.00 0.00 H HETATM 9 H UNL 1 0.807 -2.286 0.027 1.00 0.00 H HETATM 10 H UNL 1 -1.661 -1.766 0.021 1.00 0.00 H HETATM 11 O HOH 2 4.378 0.713 -0.740 1.00 0.00 O HETATM 12 H HOH 0 3.463 0.468 -1.060 1.00 0.00 H HETATM 13 H HOH 0 4.450 0.526 0.239 1.00 0.00 H HETATM 14 O HOH 3 -4.076 0.022 -0.495 1.00 0.00 O HETATM 15 H HOH 0 -3.136 0.266 -0.256 1.00 0.00 H HETATM 16 H HOH 0 -4.313 0.431 -1.376 1.00 0.00 H CONECT 1 3 6 CONECT 2 4 5 CONECT 3 7 4 1 CONECT 4 8 3 2 CONECT 5 2 6 10 CONECT 6 5 1 9 CONECT 7 3 CONECT 8 4 CONECT 9 6 CONECT 10 5 CONECT 11 12 13 CONECT 12 11 CONECT 13 11 CONECT 14 16 15 CONECT 15 14 CONECT 16 14 MASTER 0 0 0 0 0 0 0 0 16 0 16 0 ENDMDL MODEL 6 COMPND Configuration number : 42 AUTHOR GENERATED BY OPEN BABEL 2.4.1 HETATM 1 N UNL 1 1.386 -0.292 0.014 1.00 0.00 N HETATM 2 N UNL 1 -1.386 0.292 0.007 1.00 0.00 N HETATM 3 C UNL 1 0.919 0.971 -0.019 1.00 0.00 C HETATM 4 C UNL 1 -0.449 1.259 -0.022 1.00 0.00 C HETATM 5 C UNL 1 -0.919 -0.971 0.007 1.00 0.00 C HETATM 6 C UNL 1 0.449 -1.259 0.011 1.00 0.00 C HETATM 7 H UNL 1 1.661 1.766 -0.026 1.00 0.00 H HETATM 8 H UNL 1 -0.807 2.286 -0.032 1.00 0.00 H HETATM 9 H UNL 1 0.807 -2.286 0.027 1.00 0.00 H HETATM 10 H UNL 1 -1.661 -1.766 0.021 1.00 0.00 H HETATM 11 O HOH 2 -4.237 0.697 -0.669 1.00 0.00 O HETATM 12 H HOH 0 -3.257 0.805 -0.500 1.00 0.00 H HETATM 13 H HOH 0 -4.446 0.976 -1.606 1.00 0.00 H CONECT 1 3 6 CONECT 2 4 5 CONECT 3 7 4 1 CONECT 4 8 3 2 CONECT 5 2 6 10 CONECT 6 5 1 9 CONECT 7 3 CONECT 8 4 CONECT 9 6 CONECT 10 5 CONECT 11 13 12 CONECT 12 11 CONECT 13 11 MASTER 0 0 0 0 0 0 0 0 13 0 13 0 ENDMDL END