pos
listlengths
3
29
smi
stringlengths
6
105
num
int64
3
29
id
int64
0
50k
prop
listlengths
1
6
prop_val
listlengths
1
6
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha" ]
[ 81.68000030517578 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "cv" ]
[ -30.887000305175775 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "cv" ]
[ 81.68000030517578, -30.887000305175775 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "gap" ]
[ 0.2890999913215637 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "gap" ]
[ 81.68000030517578, 0.2890999913215637 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "cv", "gap" ]
[ -30.887000305175775, 0.2890999913215637 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "cv", "gap" ]
[ 81.68000030517578, -30.887000305175775, 0.2890999913215637 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "homo" ]
[ -0.2159000039100647 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "homo" ]
[ 81.68000030517578, -0.2159000039100647 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "cv", "homo" ]
[ -30.887000305175775, -0.2159000039100647 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "cv", "homo" ]
[ 81.68000030517578, -30.887000305175775, -0.2159000039100647 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "gap", "homo" ]
[ 0.2890999913215637, -0.2159000039100647 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "gap", "homo" ]
[ 81.68000030517578, 0.2890999913215637, -0.2159000039100647 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "cv", "gap", "homo" ]
[ -30.887000305175775, 0.2890999913215637, -0.2159000039100647 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "cv", "gap", "homo" ]
[ 81.68000030517578, -30.887000305175775, 0.2890999913215637, -0.2159000039100647 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "lumo" ]
[ 0.07320000231266022 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "lumo" ]
[ 81.68000030517578, 0.07320000231266022 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "cv", "lumo" ]
[ -30.887000305175775, 0.07320000231266022 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "cv", "lumo" ]
[ 81.68000030517578, -30.887000305175775, 0.07320000231266022 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "gap", "lumo" ]
[ 0.2890999913215637, 0.07320000231266022 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "gap", "lumo" ]
[ 81.68000030517578, 0.2890999913215637, 0.07320000231266022 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "cv", "gap", "lumo" ]
[ -30.887000305175775, 0.2890999913215637, 0.07320000231266022 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "cv", "gap", "lumo" ]
[ 81.68000030517578, -30.887000305175775, 0.2890999913215637, 0.07320000231266022 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "homo", "lumo" ]
[ -0.2159000039100647, 0.07320000231266022 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "homo", "lumo" ]
[ 81.68000030517578, -0.2159000039100647, 0.07320000231266022 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "cv", "homo", "lumo" ]
[ -30.887000305175775, -0.2159000039100647, 0.07320000231266022 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "cv", "homo", "lumo" ]
[ 81.68000030517578, -30.887000305175775, -0.2159000039100647, 0.07320000231266022 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "gap", "homo", "lumo" ]
[ 0.2890999913215637, -0.2159000039100647, 0.07320000231266022 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "gap", "homo", "lumo" ]
[ 81.68000030517578, 0.2890999913215637, -0.2159000039100647, 0.07320000231266022 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "cv", "gap", "homo", "lumo" ]
[ -30.887000305175775, 0.2890999913215637, -0.2159000039100647, 0.07320000231266022 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "cv", "gap", "homo", "lumo" ]
[ 81.68000030517578, -30.887000305175775, 0.2890999913215637, -0.2159000039100647, 0.07320000231266022 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "mu" ]
[ 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "mu" ]
[ 81.68000030517578, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "cv", "mu" ]
[ -30.887000305175775, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "cv", "mu" ]
[ 81.68000030517578, -30.887000305175775, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "gap", "mu" ]
[ 0.2890999913215637, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "gap", "mu" ]
[ 81.68000030517578, 0.2890999913215637, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "cv", "gap", "mu" ]
[ -30.887000305175775, 0.2890999913215637, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "cv", "gap", "mu" ]
[ 81.68000030517578, -30.887000305175775, 0.2890999913215637, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "homo", "mu" ]
[ -0.2159000039100647, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "homo", "mu" ]
[ 81.68000030517578, -0.2159000039100647, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "cv", "homo", "mu" ]
[ -30.887000305175775, -0.2159000039100647, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "cv", "homo", "mu" ]
[ 81.68000030517578, -30.887000305175775, -0.2159000039100647, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "gap", "homo", "mu" ]
[ 0.2890999913215637, -0.2159000039100647, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "gap", "homo", "mu" ]
[ 81.68000030517578, 0.2890999913215637, -0.2159000039100647, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "cv", "gap", "homo", "mu" ]
[ -30.887000305175775, 0.2890999913215637, -0.2159000039100647, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "cv", "gap", "homo", "mu" ]
[ 81.68000030517578, -30.887000305175775, 0.2890999913215637, -0.2159000039100647, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "lumo", "mu" ]
[ 0.07320000231266022, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "lumo", "mu" ]
[ 81.68000030517578, 0.07320000231266022, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "cv", "lumo", "mu" ]
[ -30.887000305175775, 0.07320000231266022, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "cv", "lumo", "mu" ]
[ 81.68000030517578, -30.887000305175775, 0.07320000231266022, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "gap", "lumo", "mu" ]
[ 0.2890999913215637, 0.07320000231266022, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "gap", "lumo", "mu" ]
[ 81.68000030517578, 0.2890999913215637, 0.07320000231266022, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "cv", "gap", "lumo", "mu" ]
[ -30.887000305175775, 0.2890999913215637, 0.07320000231266022, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "cv", "gap", "lumo", "mu" ]
[ 81.68000030517578, -30.887000305175775, 0.2890999913215637, 0.07320000231266022, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "homo", "lumo", "mu" ]
[ -0.2159000039100647, 0.07320000231266022, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "homo", "lumo", "mu" ]
[ 81.68000030517578, -0.2159000039100647, 0.07320000231266022, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "cv", "homo", "lumo", "mu" ]
[ -30.887000305175775, -0.2159000039100647, 0.07320000231266022, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "cv", "homo", "lumo", "mu" ]
[ 81.68000030517578, -30.887000305175775, -0.2159000039100647, 0.07320000231266022, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "gap", "homo", "lumo", "mu" ]
[ 0.2890999913215637, -0.2159000039100647, 0.07320000231266022, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "gap", "homo", "lumo", "mu" ]
[ 81.68000030517578, 0.2890999913215637, -0.2159000039100647, 0.07320000231266022, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "cv", "gap", "homo", "lumo", "mu" ]
[ -30.887000305175775, 0.2890999913215637, -0.2159000039100647, 0.07320000231266022, 2.0332000255584717 ]
[ [ 2.5291272727272722, 1.9648545454545454, 2.092627272727273 ], [ 2.140827272727272, 1.1025545454545451, 1.9193272727272728 ], [ 1.7341272727272723, 1.0598545454545452, 0.5589272727272728 ], [ 2.5948272727272728, 1.1829545454545451, -0.11867272727272726 ], [ 1.0220272727272723, 1.8720545454545454, 0.3321272727272727 ], [ 1.0714272727272727, -0.28594545454545484, 0.3078272727272727 ], [ 1.8103272727272723, -1.0566454545454549, 0.5563272727272727 ], [ 0.6375272727272727, -0.4974454545454548, -1.1695727272727272 ], [ 1.4050272727272723, -1.0293454545454548, -1.7389727272727273 ], [ 0.4805272727272727, 0.4595545454545451, -1.6840727272727274 ], [ -0.6495727272727274, -1.3180454545454547, -1.1173727272727272 ], [ -0.7494727272727275, -2.161745454545455, -1.7961727272727273 ], [ -1.9073727272727274, -0.6764454545454548, -0.7517727272727273 ], [ -2.0820727272727275, 0.7634545454545452, -0.7840727272727273 ], [ -1.2234727272727275, 1.3660545454545452, -0.4521727272727272 ], [ -2.3233727272727274, 1.064354545454545, -1.8089727272727272 ], [ -2.9350727272727273, 1.026154545454545, -0.1496727272727273 ], [ -1.1481727272727276, -1.3483454545454547, 0.29842727272727265 ], [ -1.6410727272727275, -2.217545454545455, 0.7273272727272727 ], [ -0.18967272727272744, -0.5492454545454548, 1.1777272727272727 ], [ 0.06242727272727233, -1.1113454545454549, 2.079727272727273 ], [ -0.6388727272727275, 0.3902545454545452, 1.5211272727272727 ] ]
[H]OC([H])([H])C1([H])C([H])([H])C2([H])[NH+](C([H])([H])[H])C2([H])C1([H])[H]
22
0
[ "alpha", "cv", "gap", "homo", "lumo", "mu" ]
[ 81.68000030517578, -30.887000305175775, 0.2890999913215637, -0.2159000039100647, 0.07320000231266022, 2.0332000255584717 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ], [ -0.882408695652174, 0.018086956521739164, -1.1160347826086956 ], [ -2.095808695652174, -0.6342130434782608, -1.7545347826086957 ], [ -2.149208695652174, -0.39831304347826085, -2.8242347826086958 ], [ -2.067608695652174, -1.724213043478261, -1.6552347826086957 ], [ -3.025208695652174, -0.27991304347826085, -1.2924347826086957 ], [ 0.4298913043478261, -0.7361130434782608, -1.1901347826086957 ], [ 0.4596913043478259, -1.6835130434782608, -1.7189347826086956 ], [ 1.335691304347826, -0.14371304347826083, -1.2608347826086956 ], [ -0.319608695652174, -0.6541130434782608, 0.11896521739130428 ], [ -0.846408695652174, -1.554513043478261, 0.4324652173913044 ], [ 0.254991304347826, 0.07748695652173916, 1.3079652173913043 ], [ -0.554408695652174, 0.5244869565217392, 1.9040652173913042 ], [ 1.243891304347826, 1.090486956521739, 0.9833652173913046 ], [ 2.209091304347826, 0.5098869565217392, 1.8851652173913043 ], [ 2.404991304347826, 1.1657869565217391, 2.7431652173913044 ], [ 3.157991304347826, 0.2903869565217391, 1.3826652173913043 ], [ 1.2858913043478262, -0.6870130434782608, 2.176165217391304 ], [ 1.014291304347826, -0.8512130434782608, 3.219865217391304 ], [ 1.615591304347826, -1.627913043478261, 1.7315652173913043 ] ]
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "alpha" ]
[ 86.69000244140625 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ], [ -0.882408695652174, 0.018086956521739164, -1.1160347826086956 ], [ -2.095808695652174, -0.6342130434782608, -1.7545347826086957 ], [ -2.149208695652174, -0.39831304347826085, -2.8242347826086958 ], [ -2.067608695652174, -1.724213043478261, -1.6552347826086957 ], [ -3.025208695652174, -0.27991304347826085, -1.2924347826086957 ], [ 0.4298913043478261, -0.7361130434782608, -1.1901347826086957 ], [ 0.4596913043478259, -1.6835130434782608, -1.7189347826086956 ], [ 1.335691304347826, -0.14371304347826083, -1.2608347826086956 ], [ -0.319608695652174, -0.6541130434782608, 0.11896521739130428 ], [ -0.846408695652174, -1.554513043478261, 0.4324652173913044 ], [ 0.254991304347826, 0.07748695652173916, 1.3079652173913043 ], [ -0.554408695652174, 0.5244869565217392, 1.9040652173913042 ], [ 1.243891304347826, 1.090486956521739, 0.9833652173913046 ], [ 2.209091304347826, 0.5098869565217392, 1.8851652173913043 ], [ 2.404991304347826, 1.1657869565217391, 2.7431652173913044 ], [ 3.157991304347826, 0.2903869565217391, 1.3826652173913043 ], [ 1.2858913043478262, -0.6870130434782608, 2.176165217391304 ], [ 1.014291304347826, -0.8512130434782608, 3.219865217391304 ], [ 1.615591304347826, -1.627913043478261, 1.7315652173913043 ] ]
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "cv" ]
[ -32.13299969482421 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ], [ -0.882408695652174, 0.018086956521739164, -1.1160347826086956 ], [ -2.095808695652174, -0.6342130434782608, -1.7545347826086957 ], [ -2.149208695652174, -0.39831304347826085, -2.8242347826086958 ], [ -2.067608695652174, -1.724213043478261, -1.6552347826086957 ], [ -3.025208695652174, -0.27991304347826085, -1.2924347826086957 ], [ 0.4298913043478261, -0.7361130434782608, -1.1901347826086957 ], [ 0.4596913043478259, -1.6835130434782608, -1.7189347826086956 ], [ 1.335691304347826, -0.14371304347826083, -1.2608347826086956 ], [ -0.319608695652174, -0.6541130434782608, 0.11896521739130428 ], [ -0.846408695652174, -1.554513043478261, 0.4324652173913044 ], [ 0.254991304347826, 0.07748695652173916, 1.3079652173913043 ], [ -0.554408695652174, 0.5244869565217392, 1.9040652173913042 ], [ 1.243891304347826, 1.090486956521739, 0.9833652173913046 ], [ 2.209091304347826, 0.5098869565217392, 1.8851652173913043 ], [ 2.404991304347826, 1.1657869565217391, 2.7431652173913044 ], [ 3.157991304347826, 0.2903869565217391, 1.3826652173913043 ], [ 1.2858913043478262, -0.6870130434782608, 2.176165217391304 ], [ 1.014291304347826, -0.8512130434782608, 3.219865217391304 ], [ 1.615591304347826, -1.627913043478261, 1.7315652173913043 ] ]
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "alpha", "cv" ]
[ 86.69000244140625, -32.13299969482421 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ], [ -0.882408695652174, 0.018086956521739164, -1.1160347826086956 ], [ -2.095808695652174, -0.6342130434782608, -1.7545347826086957 ], [ -2.149208695652174, -0.39831304347826085, -2.8242347826086958 ], [ -2.067608695652174, -1.724213043478261, -1.6552347826086957 ], [ -3.025208695652174, -0.27991304347826085, -1.2924347826086957 ], [ 0.4298913043478261, -0.7361130434782608, -1.1901347826086957 ], [ 0.4596913043478259, -1.6835130434782608, -1.7189347826086956 ], [ 1.335691304347826, -0.14371304347826083, -1.2608347826086956 ], [ -0.319608695652174, -0.6541130434782608, 0.11896521739130428 ], [ -0.846408695652174, -1.554513043478261, 0.4324652173913044 ], [ 0.254991304347826, 0.07748695652173916, 1.3079652173913043 ], [ -0.554408695652174, 0.5244869565217392, 1.9040652173913042 ], [ 1.243891304347826, 1.090486956521739, 0.9833652173913046 ], [ 2.209091304347826, 0.5098869565217392, 1.8851652173913043 ], [ 2.404991304347826, 1.1657869565217391, 2.7431652173913044 ], [ 3.157991304347826, 0.2903869565217391, 1.3826652173913043 ], [ 1.2858913043478262, -0.6870130434782608, 2.176165217391304 ], [ 1.014291304347826, -0.8512130434782608, 3.219865217391304 ], [ 1.615591304347826, -1.627913043478261, 1.7315652173913043 ] ]
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "gap" ]
[ 0.32350000739097595 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ], [ -0.882408695652174, 0.018086956521739164, -1.1160347826086956 ], [ -2.095808695652174, -0.6342130434782608, -1.7545347826086957 ], [ -2.149208695652174, -0.39831304347826085, -2.8242347826086958 ], [ -2.067608695652174, -1.724213043478261, -1.6552347826086957 ], [ -3.025208695652174, -0.27991304347826085, -1.2924347826086957 ], [ 0.4298913043478261, -0.7361130434782608, -1.1901347826086957 ], [ 0.4596913043478259, -1.6835130434782608, -1.7189347826086956 ], [ 1.335691304347826, -0.14371304347826083, -1.2608347826086956 ], [ -0.319608695652174, -0.6541130434782608, 0.11896521739130428 ], [ -0.846408695652174, -1.554513043478261, 0.4324652173913044 ], [ 0.254991304347826, 0.07748695652173916, 1.3079652173913043 ], [ -0.554408695652174, 0.5244869565217392, 1.9040652173913042 ], [ 1.243891304347826, 1.090486956521739, 0.9833652173913046 ], [ 2.209091304347826, 0.5098869565217392, 1.8851652173913043 ], [ 2.404991304347826, 1.1657869565217391, 2.7431652173913044 ], [ 3.157991304347826, 0.2903869565217391, 1.3826652173913043 ], [ 1.2858913043478262, -0.6870130434782608, 2.176165217391304 ], [ 1.014291304347826, -0.8512130434782608, 3.219865217391304 ], [ 1.615591304347826, -1.627913043478261, 1.7315652173913043 ] ]
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "alpha", "gap" ]
[ 86.69000244140625, 0.32350000739097595 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ], [ -0.882408695652174, 0.018086956521739164, -1.1160347826086956 ], [ -2.095808695652174, -0.6342130434782608, -1.7545347826086957 ], [ -2.149208695652174, -0.39831304347826085, -2.8242347826086958 ], [ -2.067608695652174, -1.724213043478261, -1.6552347826086957 ], [ -3.025208695652174, -0.27991304347826085, -1.2924347826086957 ], [ 0.4298913043478261, -0.7361130434782608, -1.1901347826086957 ], [ 0.4596913043478259, -1.6835130434782608, -1.7189347826086956 ], [ 1.335691304347826, -0.14371304347826083, -1.2608347826086956 ], [ -0.319608695652174, -0.6541130434782608, 0.11896521739130428 ], [ -0.846408695652174, -1.554513043478261, 0.4324652173913044 ], [ 0.254991304347826, 0.07748695652173916, 1.3079652173913043 ], [ -0.554408695652174, 0.5244869565217392, 1.9040652173913042 ], [ 1.243891304347826, 1.090486956521739, 0.9833652173913046 ], [ 2.209091304347826, 0.5098869565217392, 1.8851652173913043 ], [ 2.404991304347826, 1.1657869565217391, 2.7431652173913044 ], [ 3.157991304347826, 0.2903869565217391, 1.3826652173913043 ], [ 1.2858913043478262, -0.6870130434782608, 2.176165217391304 ], [ 1.014291304347826, -0.8512130434782608, 3.219865217391304 ], [ 1.615591304347826, -1.627913043478261, 1.7315652173913043 ] ]
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "cv", "gap" ]
[ -32.13299969482421, 0.32350000739097595 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ], [ -0.882408695652174, 0.018086956521739164, -1.1160347826086956 ], [ -2.095808695652174, -0.6342130434782608, -1.7545347826086957 ], [ -2.149208695652174, -0.39831304347826085, -2.8242347826086958 ], [ -2.067608695652174, -1.724213043478261, -1.6552347826086957 ], [ -3.025208695652174, -0.27991304347826085, -1.2924347826086957 ], [ 0.4298913043478261, -0.7361130434782608, -1.1901347826086957 ], [ 0.4596913043478259, -1.6835130434782608, -1.7189347826086956 ], [ 1.335691304347826, -0.14371304347826083, -1.2608347826086956 ], [ -0.319608695652174, -0.6541130434782608, 0.11896521739130428 ], [ -0.846408695652174, -1.554513043478261, 0.4324652173913044 ], [ 0.254991304347826, 0.07748695652173916, 1.3079652173913043 ], [ -0.554408695652174, 0.5244869565217392, 1.9040652173913042 ], [ 1.243891304347826, 1.090486956521739, 0.9833652173913046 ], [ 2.209091304347826, 0.5098869565217392, 1.8851652173913043 ], [ 2.404991304347826, 1.1657869565217391, 2.7431652173913044 ], [ 3.157991304347826, 0.2903869565217391, 1.3826652173913043 ], [ 1.2858913043478262, -0.6870130434782608, 2.176165217391304 ], [ 1.014291304347826, -0.8512130434782608, 3.219865217391304 ], [ 1.615591304347826, -1.627913043478261, 1.7315652173913043 ] ]
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "alpha", "cv", "gap" ]
[ 86.69000244140625, -32.13299969482421, 0.32350000739097595 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ], [ -0.882408695652174, 0.018086956521739164, -1.1160347826086956 ], [ -2.095808695652174, -0.6342130434782608, -1.7545347826086957 ], [ -2.149208695652174, -0.39831304347826085, -2.8242347826086958 ], [ -2.067608695652174, -1.724213043478261, -1.6552347826086957 ], [ -3.025208695652174, -0.27991304347826085, -1.2924347826086957 ], [ 0.4298913043478261, -0.7361130434782608, -1.1901347826086957 ], [ 0.4596913043478259, -1.6835130434782608, -1.7189347826086956 ], [ 1.335691304347826, -0.14371304347826083, -1.2608347826086956 ], [ -0.319608695652174, -0.6541130434782608, 0.11896521739130428 ], [ -0.846408695652174, -1.554513043478261, 0.4324652173913044 ], [ 0.254991304347826, 0.07748695652173916, 1.3079652173913043 ], [ -0.554408695652174, 0.5244869565217392, 1.9040652173913042 ], [ 1.243891304347826, 1.090486956521739, 0.9833652173913046 ], [ 2.209091304347826, 0.5098869565217392, 1.8851652173913043 ], [ 2.404991304347826, 1.1657869565217391, 2.7431652173913044 ], [ 3.157991304347826, 0.2903869565217391, 1.3826652173913043 ], [ 1.2858913043478262, -0.6870130434782608, 2.176165217391304 ], [ 1.014291304347826, -0.8512130434782608, 3.219865217391304 ], [ 1.615591304347826, -1.627913043478261, 1.7315652173913043 ] ]
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "homo" ]
[ -0.24560000002384186 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ], [ -0.882408695652174, 0.018086956521739164, -1.1160347826086956 ], [ -2.095808695652174, -0.6342130434782608, -1.7545347826086957 ], [ -2.149208695652174, -0.39831304347826085, -2.8242347826086958 ], [ -2.067608695652174, -1.724213043478261, -1.6552347826086957 ], [ -3.025208695652174, -0.27991304347826085, -1.2924347826086957 ], [ 0.4298913043478261, -0.7361130434782608, -1.1901347826086957 ], [ 0.4596913043478259, -1.6835130434782608, -1.7189347826086956 ], [ 1.335691304347826, -0.14371304347826083, -1.2608347826086956 ], [ -0.319608695652174, -0.6541130434782608, 0.11896521739130428 ], [ -0.846408695652174, -1.554513043478261, 0.4324652173913044 ], [ 0.254991304347826, 0.07748695652173916, 1.3079652173913043 ], [ -0.554408695652174, 0.5244869565217392, 1.9040652173913042 ], [ 1.243891304347826, 1.090486956521739, 0.9833652173913046 ], [ 2.209091304347826, 0.5098869565217392, 1.8851652173913043 ], [ 2.404991304347826, 1.1657869565217391, 2.7431652173913044 ], [ 3.157991304347826, 0.2903869565217391, 1.3826652173913043 ], [ 1.2858913043478262, -0.6870130434782608, 2.176165217391304 ], [ 1.014291304347826, -0.8512130434782608, 3.219865217391304 ], [ 1.615591304347826, -1.627913043478261, 1.7315652173913043 ] ]
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "alpha", "homo" ]
[ 86.69000244140625, -0.24560000002384186 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ], [ -0.882408695652174, 0.018086956521739164, -1.1160347826086956 ], [ -2.095808695652174, -0.6342130434782608, -1.7545347826086957 ], [ -2.149208695652174, -0.39831304347826085, -2.8242347826086958 ], [ -2.067608695652174, -1.724213043478261, -1.6552347826086957 ], [ -3.025208695652174, -0.27991304347826085, -1.2924347826086957 ], [ 0.4298913043478261, -0.7361130434782608, -1.1901347826086957 ], [ 0.4596913043478259, -1.6835130434782608, -1.7189347826086956 ], [ 1.335691304347826, -0.14371304347826083, -1.2608347826086956 ], [ -0.319608695652174, -0.6541130434782608, 0.11896521739130428 ], [ -0.846408695652174, -1.554513043478261, 0.4324652173913044 ], [ 0.254991304347826, 0.07748695652173916, 1.3079652173913043 ], [ -0.554408695652174, 0.5244869565217392, 1.9040652173913042 ], [ 1.243891304347826, 1.090486956521739, 0.9833652173913046 ], [ 2.209091304347826, 0.5098869565217392, 1.8851652173913043 ], [ 2.404991304347826, 1.1657869565217391, 2.7431652173913044 ], [ 3.157991304347826, 0.2903869565217391, 1.3826652173913043 ], [ 1.2858913043478262, -0.6870130434782608, 2.176165217391304 ], [ 1.014291304347826, -0.8512130434782608, 3.219865217391304 ], [ 1.615591304347826, -1.627913043478261, 1.7315652173913043 ] ]
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "cv", "homo" ]
[ -32.13299969482421, -0.24560000002384186 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ], [ -0.882408695652174, 0.018086956521739164, -1.1160347826086956 ], [ -2.095808695652174, -0.6342130434782608, -1.7545347826086957 ], [ -2.149208695652174, -0.39831304347826085, -2.8242347826086958 ], [ -2.067608695652174, -1.724213043478261, -1.6552347826086957 ], [ -3.025208695652174, -0.27991304347826085, -1.2924347826086957 ], [ 0.4298913043478261, -0.7361130434782608, -1.1901347826086957 ], [ 0.4596913043478259, -1.6835130434782608, -1.7189347826086956 ], [ 1.335691304347826, -0.14371304347826083, -1.2608347826086956 ], [ -0.319608695652174, -0.6541130434782608, 0.11896521739130428 ], [ -0.846408695652174, -1.554513043478261, 0.4324652173913044 ], [ 0.254991304347826, 0.07748695652173916, 1.3079652173913043 ], [ -0.554408695652174, 0.5244869565217392, 1.9040652173913042 ], [ 1.243891304347826, 1.090486956521739, 0.9833652173913046 ], [ 2.209091304347826, 0.5098869565217392, 1.8851652173913043 ], [ 2.404991304347826, 1.1657869565217391, 2.7431652173913044 ], [ 3.157991304347826, 0.2903869565217391, 1.3826652173913043 ], [ 1.2858913043478262, -0.6870130434782608, 2.176165217391304 ], [ 1.014291304347826, -0.8512130434782608, 3.219865217391304 ], [ 1.615591304347826, -1.627913043478261, 1.7315652173913043 ] ]
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "alpha", "cv", "homo" ]
[ 86.69000244140625, -32.13299969482421, -0.24560000002384186 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ], [ -0.882408695652174, 0.018086956521739164, -1.1160347826086956 ], [ -2.095808695652174, -0.6342130434782608, -1.7545347826086957 ], [ -2.149208695652174, -0.39831304347826085, -2.8242347826086958 ], [ -2.067608695652174, -1.724213043478261, -1.6552347826086957 ], [ -3.025208695652174, -0.27991304347826085, -1.2924347826086957 ], [ 0.4298913043478261, -0.7361130434782608, -1.1901347826086957 ], [ 0.4596913043478259, -1.6835130434782608, -1.7189347826086956 ], [ 1.335691304347826, -0.14371304347826083, -1.2608347826086956 ], [ -0.319608695652174, -0.6541130434782608, 0.11896521739130428 ], [ -0.846408695652174, -1.554513043478261, 0.4324652173913044 ], [ 0.254991304347826, 0.07748695652173916, 1.3079652173913043 ], [ -0.554408695652174, 0.5244869565217392, 1.9040652173913042 ], [ 1.243891304347826, 1.090486956521739, 0.9833652173913046 ], [ 2.209091304347826, 0.5098869565217392, 1.8851652173913043 ], [ 2.404991304347826, 1.1657869565217391, 2.7431652173913044 ], [ 3.157991304347826, 0.2903869565217391, 1.3826652173913043 ], [ 1.2858913043478262, -0.6870130434782608, 2.176165217391304 ], [ 1.014291304347826, -0.8512130434782608, 3.219865217391304 ], [ 1.615591304347826, -1.627913043478261, 1.7315652173913043 ] ]
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "gap", "homo" ]
[ 0.32350000739097595, -0.24560000002384186 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ], [ -0.882408695652174, 0.018086956521739164, -1.1160347826086956 ], [ -2.095808695652174, -0.6342130434782608, -1.7545347826086957 ], [ -2.149208695652174, -0.39831304347826085, -2.8242347826086958 ], [ -2.067608695652174, -1.724213043478261, -1.6552347826086957 ], [ -3.025208695652174, -0.27991304347826085, -1.2924347826086957 ], [ 0.4298913043478261, -0.7361130434782608, -1.1901347826086957 ], [ 0.4596913043478259, -1.6835130434782608, -1.7189347826086956 ], [ 1.335691304347826, -0.14371304347826083, -1.2608347826086956 ], [ -0.319608695652174, -0.6541130434782608, 0.11896521739130428 ], [ -0.846408695652174, -1.554513043478261, 0.4324652173913044 ], [ 0.254991304347826, 0.07748695652173916, 1.3079652173913043 ], [ -0.554408695652174, 0.5244869565217392, 1.9040652173913042 ], [ 1.243891304347826, 1.090486956521739, 0.9833652173913046 ], [ 2.209091304347826, 0.5098869565217392, 1.8851652173913043 ], [ 2.404991304347826, 1.1657869565217391, 2.7431652173913044 ], [ 3.157991304347826, 0.2903869565217391, 1.3826652173913043 ], [ 1.2858913043478262, -0.6870130434782608, 2.176165217391304 ], [ 1.014291304347826, -0.8512130434782608, 3.219865217391304 ], [ 1.615591304347826, -1.627913043478261, 1.7315652173913043 ] ]
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "alpha", "gap", "homo" ]
[ 86.69000244140625, 0.32350000739097595, -0.24560000002384186 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ], [ -0.882408695652174, 0.018086956521739164, -1.1160347826086956 ], [ -2.095808695652174, -0.6342130434782608, -1.7545347826086957 ], [ -2.149208695652174, -0.39831304347826085, -2.8242347826086958 ], [ -2.067608695652174, -1.724213043478261, -1.6552347826086957 ], [ -3.025208695652174, -0.27991304347826085, -1.2924347826086957 ], [ 0.4298913043478261, -0.7361130434782608, -1.1901347826086957 ], [ 0.4596913043478259, -1.6835130434782608, -1.7189347826086956 ], [ 1.335691304347826, -0.14371304347826083, -1.2608347826086956 ], [ -0.319608695652174, -0.6541130434782608, 0.11896521739130428 ], [ -0.846408695652174, -1.554513043478261, 0.4324652173913044 ], [ 0.254991304347826, 0.07748695652173916, 1.3079652173913043 ], [ -0.554408695652174, 0.5244869565217392, 1.9040652173913042 ], [ 1.243891304347826, 1.090486956521739, 0.9833652173913046 ], [ 2.209091304347826, 0.5098869565217392, 1.8851652173913043 ], [ 2.404991304347826, 1.1657869565217391, 2.7431652173913044 ], [ 3.157991304347826, 0.2903869565217391, 1.3826652173913043 ], [ 1.2858913043478262, -0.6870130434782608, 2.176165217391304 ], [ 1.014291304347826, -0.8512130434782608, 3.219865217391304 ], [ 1.615591304347826, -1.627913043478261, 1.7315652173913043 ] ]
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "cv", "gap", "homo" ]
[ -32.13299969482421, 0.32350000739097595, -0.24560000002384186 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ], [ -0.882408695652174, 0.018086956521739164, -1.1160347826086956 ], [ -2.095808695652174, -0.6342130434782608, -1.7545347826086957 ], [ -2.149208695652174, -0.39831304347826085, -2.8242347826086958 ], [ -2.067608695652174, -1.724213043478261, -1.6552347826086957 ], [ -3.025208695652174, -0.27991304347826085, -1.2924347826086957 ], [ 0.4298913043478261, -0.7361130434782608, -1.1901347826086957 ], [ 0.4596913043478259, -1.6835130434782608, -1.7189347826086956 ], [ 1.335691304347826, -0.14371304347826083, -1.2608347826086956 ], [ -0.319608695652174, -0.6541130434782608, 0.11896521739130428 ], [ -0.846408695652174, -1.554513043478261, 0.4324652173913044 ], [ 0.254991304347826, 0.07748695652173916, 1.3079652173913043 ], [ -0.554408695652174, 0.5244869565217392, 1.9040652173913042 ], [ 1.243891304347826, 1.090486956521739, 0.9833652173913046 ], [ 2.209091304347826, 0.5098869565217392, 1.8851652173913043 ], [ 2.404991304347826, 1.1657869565217391, 2.7431652173913044 ], [ 3.157991304347826, 0.2903869565217391, 1.3826652173913043 ], [ 1.2858913043478262, -0.6870130434782608, 2.176165217391304 ], [ 1.014291304347826, -0.8512130434782608, 3.219865217391304 ], [ 1.615591304347826, -1.627913043478261, 1.7315652173913043 ] ]
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "alpha", "cv", "gap", "homo" ]
[ 86.69000244140625, -32.13299969482421, 0.32350000739097595, -0.24560000002384186 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ], [ -0.882408695652174, 0.018086956521739164, -1.1160347826086956 ], [ -2.095808695652174, -0.6342130434782608, -1.7545347826086957 ], [ -2.149208695652174, -0.39831304347826085, -2.8242347826086958 ], [ -2.067608695652174, -1.724213043478261, -1.6552347826086957 ], [ -3.025208695652174, -0.27991304347826085, -1.2924347826086957 ], [ 0.4298913043478261, -0.7361130434782608, -1.1901347826086957 ], [ 0.4596913043478259, -1.6835130434782608, -1.7189347826086956 ], [ 1.335691304347826, -0.14371304347826083, -1.2608347826086956 ], [ -0.319608695652174, -0.6541130434782608, 0.11896521739130428 ], [ -0.846408695652174, -1.554513043478261, 0.4324652173913044 ], [ 0.254991304347826, 0.07748695652173916, 1.3079652173913043 ], [ -0.554408695652174, 0.5244869565217392, 1.9040652173913042 ], [ 1.243891304347826, 1.090486956521739, 0.9833652173913046 ], [ 2.209091304347826, 0.5098869565217392, 1.8851652173913043 ], [ 2.404991304347826, 1.1657869565217391, 2.7431652173913044 ], [ 3.157991304347826, 0.2903869565217391, 1.3826652173913043 ], [ 1.2858913043478262, -0.6870130434782608, 2.176165217391304 ], [ 1.014291304347826, -0.8512130434782608, 3.219865217391304 ], [ 1.615591304347826, -1.627913043478261, 1.7315652173913043 ] ]
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "lumo" ]
[ 0.0778999999165535 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ], [ -0.882408695652174, 0.018086956521739164, -1.1160347826086956 ], [ -2.095808695652174, -0.6342130434782608, -1.7545347826086957 ], [ -2.149208695652174, -0.39831304347826085, -2.8242347826086958 ], [ -2.067608695652174, -1.724213043478261, -1.6552347826086957 ], [ -3.025208695652174, -0.27991304347826085, -1.2924347826086957 ], [ 0.4298913043478261, -0.7361130434782608, -1.1901347826086957 ], [ 0.4596913043478259, -1.6835130434782608, -1.7189347826086956 ], [ 1.335691304347826, -0.14371304347826083, -1.2608347826086956 ], [ -0.319608695652174, -0.6541130434782608, 0.11896521739130428 ], [ -0.846408695652174, -1.554513043478261, 0.4324652173913044 ], [ 0.254991304347826, 0.07748695652173916, 1.3079652173913043 ], [ -0.554408695652174, 0.5244869565217392, 1.9040652173913042 ], [ 1.243891304347826, 1.090486956521739, 0.9833652173913046 ], [ 2.209091304347826, 0.5098869565217392, 1.8851652173913043 ], [ 2.404991304347826, 1.1657869565217391, 2.7431652173913044 ], [ 3.157991304347826, 0.2903869565217391, 1.3826652173913043 ], [ 1.2858913043478262, -0.6870130434782608, 2.176165217391304 ], [ 1.014291304347826, -0.8512130434782608, 3.219865217391304 ], [ 1.615591304347826, -1.627913043478261, 1.7315652173913043 ] ]
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "alpha", "lumo" ]
[ 86.69000244140625, 0.0778999999165535 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ], [ -0.882408695652174, 0.018086956521739164, -1.1160347826086956 ], [ -2.095808695652174, -0.6342130434782608, -1.7545347826086957 ], [ -2.149208695652174, -0.39831304347826085, -2.8242347826086958 ], [ -2.067608695652174, -1.724213043478261, -1.6552347826086957 ], [ -3.025208695652174, -0.27991304347826085, -1.2924347826086957 ], [ 0.4298913043478261, -0.7361130434782608, -1.1901347826086957 ], [ 0.4596913043478259, -1.6835130434782608, -1.7189347826086956 ], [ 1.335691304347826, -0.14371304347826083, -1.2608347826086956 ], [ -0.319608695652174, -0.6541130434782608, 0.11896521739130428 ], [ -0.846408695652174, -1.554513043478261, 0.4324652173913044 ], [ 0.254991304347826, 0.07748695652173916, 1.3079652173913043 ], [ -0.554408695652174, 0.5244869565217392, 1.9040652173913042 ], [ 1.243891304347826, 1.090486956521739, 0.9833652173913046 ], [ 2.209091304347826, 0.5098869565217392, 1.8851652173913043 ], [ 2.404991304347826, 1.1657869565217391, 2.7431652173913044 ], [ 3.157991304347826, 0.2903869565217391, 1.3826652173913043 ], [ 1.2858913043478262, -0.6870130434782608, 2.176165217391304 ], [ 1.014291304347826, -0.8512130434782608, 3.219865217391304 ], [ 1.615591304347826, -1.627913043478261, 1.7315652173913043 ] ]
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "cv", "lumo" ]
[ -32.13299969482421, 0.0778999999165535 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ], [ -0.882408695652174, 0.018086956521739164, -1.1160347826086956 ], [ -2.095808695652174, -0.6342130434782608, -1.7545347826086957 ], [ -2.149208695652174, -0.39831304347826085, -2.8242347826086958 ], [ -2.067608695652174, -1.724213043478261, -1.6552347826086957 ], [ -3.025208695652174, -0.27991304347826085, -1.2924347826086957 ], [ 0.4298913043478261, -0.7361130434782608, -1.1901347826086957 ], [ 0.4596913043478259, -1.6835130434782608, -1.7189347826086956 ], [ 1.335691304347826, -0.14371304347826083, -1.2608347826086956 ], [ -0.319608695652174, -0.6541130434782608, 0.11896521739130428 ], [ -0.846408695652174, -1.554513043478261, 0.4324652173913044 ], [ 0.254991304347826, 0.07748695652173916, 1.3079652173913043 ], [ -0.554408695652174, 0.5244869565217392, 1.9040652173913042 ], [ 1.243891304347826, 1.090486956521739, 0.9833652173913046 ], [ 2.209091304347826, 0.5098869565217392, 1.8851652173913043 ], [ 2.404991304347826, 1.1657869565217391, 2.7431652173913044 ], [ 3.157991304347826, 0.2903869565217391, 1.3826652173913043 ], [ 1.2858913043478262, -0.6870130434782608, 2.176165217391304 ], [ 1.014291304347826, -0.8512130434782608, 3.219865217391304 ], [ 1.615591304347826, -1.627913043478261, 1.7315652173913043 ] ]
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "alpha", "cv", "lumo" ]
[ 86.69000244140625, -32.13299969482421, 0.0778999999165535 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ], [ -0.882408695652174, 0.018086956521739164, -1.1160347826086956 ], [ -2.095808695652174, -0.6342130434782608, -1.7545347826086957 ], [ -2.149208695652174, -0.39831304347826085, -2.8242347826086958 ], [ -2.067608695652174, -1.724213043478261, -1.6552347826086957 ], [ -3.025208695652174, -0.27991304347826085, -1.2924347826086957 ], [ 0.4298913043478261, -0.7361130434782608, -1.1901347826086957 ], [ 0.4596913043478259, -1.6835130434782608, -1.7189347826086956 ], [ 1.335691304347826, -0.14371304347826083, -1.2608347826086956 ], [ -0.319608695652174, -0.6541130434782608, 0.11896521739130428 ], [ -0.846408695652174, -1.554513043478261, 0.4324652173913044 ], [ 0.254991304347826, 0.07748695652173916, 1.3079652173913043 ], [ -0.554408695652174, 0.5244869565217392, 1.9040652173913042 ], [ 1.243891304347826, 1.090486956521739, 0.9833652173913046 ], [ 2.209091304347826, 0.5098869565217392, 1.8851652173913043 ], [ 2.404991304347826, 1.1657869565217391, 2.7431652173913044 ], [ 3.157991304347826, 0.2903869565217391, 1.3826652173913043 ], [ 1.2858913043478262, -0.6870130434782608, 2.176165217391304 ], [ 1.014291304347826, -0.8512130434782608, 3.219865217391304 ], [ 1.615591304347826, -1.627913043478261, 1.7315652173913043 ] ]
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "gap", "lumo" ]
[ 0.32350000739097595, 0.0778999999165535 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ], [ -0.882408695652174, 0.018086956521739164, -1.1160347826086956 ], [ -2.095808695652174, -0.6342130434782608, -1.7545347826086957 ], [ -2.149208695652174, -0.39831304347826085, -2.8242347826086958 ], [ -2.067608695652174, -1.724213043478261, -1.6552347826086957 ], [ -3.025208695652174, -0.27991304347826085, -1.2924347826086957 ], [ 0.4298913043478261, -0.7361130434782608, -1.1901347826086957 ], [ 0.4596913043478259, -1.6835130434782608, -1.7189347826086956 ], [ 1.335691304347826, -0.14371304347826083, -1.2608347826086956 ], [ -0.319608695652174, -0.6541130434782608, 0.11896521739130428 ], [ -0.846408695652174, -1.554513043478261, 0.4324652173913044 ], [ 0.254991304347826, 0.07748695652173916, 1.3079652173913043 ], [ -0.554408695652174, 0.5244869565217392, 1.9040652173913042 ], [ 1.243891304347826, 1.090486956521739, 0.9833652173913046 ], [ 2.209091304347826, 0.5098869565217392, 1.8851652173913043 ], [ 2.404991304347826, 1.1657869565217391, 2.7431652173913044 ], [ 3.157991304347826, 0.2903869565217391, 1.3826652173913043 ], [ 1.2858913043478262, -0.6870130434782608, 2.176165217391304 ], [ 1.014291304347826, -0.8512130434782608, 3.219865217391304 ], [ 1.615591304347826, -1.627913043478261, 1.7315652173913043 ] ]
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "alpha", "gap", "lumo" ]
[ 86.69000244140625, 0.32350000739097595, 0.0778999999165535 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ], [ -0.882408695652174, 0.018086956521739164, -1.1160347826086956 ], [ -2.095808695652174, -0.6342130434782608, -1.7545347826086957 ], [ -2.149208695652174, -0.39831304347826085, -2.8242347826086958 ], [ -2.067608695652174, -1.724213043478261, -1.6552347826086957 ], [ -3.025208695652174, -0.27991304347826085, -1.2924347826086957 ], [ 0.4298913043478261, -0.7361130434782608, -1.1901347826086957 ], [ 0.4596913043478259, -1.6835130434782608, -1.7189347826086956 ], [ 1.335691304347826, -0.14371304347826083, -1.2608347826086956 ], [ -0.319608695652174, -0.6541130434782608, 0.11896521739130428 ], [ -0.846408695652174, -1.554513043478261, 0.4324652173913044 ], [ 0.254991304347826, 0.07748695652173916, 1.3079652173913043 ], [ -0.554408695652174, 0.5244869565217392, 1.9040652173913042 ], [ 1.243891304347826, 1.090486956521739, 0.9833652173913046 ], [ 2.209091304347826, 0.5098869565217392, 1.8851652173913043 ], [ 2.404991304347826, 1.1657869565217391, 2.7431652173913044 ], [ 3.157991304347826, 0.2903869565217391, 1.3826652173913043 ], [ 1.2858913043478262, -0.6870130434782608, 2.176165217391304 ], [ 1.014291304347826, -0.8512130434782608, 3.219865217391304 ], [ 1.615591304347826, -1.627913043478261, 1.7315652173913043 ] ]
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "cv", "gap", "lumo" ]
[ -32.13299969482421, 0.32350000739097595, 0.0778999999165535 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ], [ -0.882408695652174, 0.018086956521739164, -1.1160347826086956 ], [ -2.095808695652174, -0.6342130434782608, -1.7545347826086957 ], [ -2.149208695652174, -0.39831304347826085, -2.8242347826086958 ], [ -2.067608695652174, -1.724213043478261, -1.6552347826086957 ], [ -3.025208695652174, -0.27991304347826085, -1.2924347826086957 ], [ 0.4298913043478261, -0.7361130434782608, -1.1901347826086957 ], [ 0.4596913043478259, -1.6835130434782608, -1.7189347826086956 ], [ 1.335691304347826, -0.14371304347826083, -1.2608347826086956 ], [ -0.319608695652174, -0.6541130434782608, 0.11896521739130428 ], [ -0.846408695652174, -1.554513043478261, 0.4324652173913044 ], [ 0.254991304347826, 0.07748695652173916, 1.3079652173913043 ], [ -0.554408695652174, 0.5244869565217392, 1.9040652173913042 ], [ 1.243891304347826, 1.090486956521739, 0.9833652173913046 ], [ 2.209091304347826, 0.5098869565217392, 1.8851652173913043 ], [ 2.404991304347826, 1.1657869565217391, 2.7431652173913044 ], [ 3.157991304347826, 0.2903869565217391, 1.3826652173913043 ], [ 1.2858913043478262, -0.6870130434782608, 2.176165217391304 ], [ 1.014291304347826, -0.8512130434782608, 3.219865217391304 ], [ 1.615591304347826, -1.627913043478261, 1.7315652173913043 ] ]
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "alpha", "cv", "gap", "lumo" ]
[ 86.69000244140625, -32.13299969482421, 0.32350000739097595, 0.0778999999165535 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ], [ -0.882408695652174, 0.018086956521739164, -1.1160347826086956 ], [ -2.095808695652174, -0.6342130434782608, -1.7545347826086957 ], [ -2.149208695652174, -0.39831304347826085, -2.8242347826086958 ], [ -2.067608695652174, -1.724213043478261, -1.6552347826086957 ], [ -3.025208695652174, -0.27991304347826085, -1.2924347826086957 ], [ 0.4298913043478261, -0.7361130434782608, -1.1901347826086957 ], [ 0.4596913043478259, -1.6835130434782608, -1.7189347826086956 ], [ 1.335691304347826, -0.14371304347826083, -1.2608347826086956 ], [ -0.319608695652174, -0.6541130434782608, 0.11896521739130428 ], [ -0.846408695652174, -1.554513043478261, 0.4324652173913044 ], [ 0.254991304347826, 0.07748695652173916, 1.3079652173913043 ], [ -0.554408695652174, 0.5244869565217392, 1.9040652173913042 ], [ 1.243891304347826, 1.090486956521739, 0.9833652173913046 ], [ 2.209091304347826, 0.5098869565217392, 1.8851652173913043 ], [ 2.404991304347826, 1.1657869565217391, 2.7431652173913044 ], [ 3.157991304347826, 0.2903869565217391, 1.3826652173913043 ], [ 1.2858913043478262, -0.6870130434782608, 2.176165217391304 ], [ 1.014291304347826, -0.8512130434782608, 3.219865217391304 ], [ 1.615591304347826, -1.627913043478261, 1.7315652173913043 ] ]
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "homo", "lumo" ]
[ -0.24560000002384186, 0.0778999999165535 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ], [ -0.882408695652174, 0.018086956521739164, -1.1160347826086956 ], [ -2.095808695652174, -0.6342130434782608, -1.7545347826086957 ], [ -2.149208695652174, -0.39831304347826085, -2.8242347826086958 ], [ -2.067608695652174, -1.724213043478261, -1.6552347826086957 ], [ -3.025208695652174, -0.27991304347826085, -1.2924347826086957 ], [ 0.4298913043478261, -0.7361130434782608, -1.1901347826086957 ], [ 0.4596913043478259, -1.6835130434782608, -1.7189347826086956 ], [ 1.335691304347826, -0.14371304347826083, -1.2608347826086956 ], [ -0.319608695652174, -0.6541130434782608, 0.11896521739130428 ], [ -0.846408695652174, -1.554513043478261, 0.4324652173913044 ], [ 0.254991304347826, 0.07748695652173916, 1.3079652173913043 ], [ -0.554408695652174, 0.5244869565217392, 1.9040652173913042 ], [ 1.243891304347826, 1.090486956521739, 0.9833652173913046 ], [ 2.209091304347826, 0.5098869565217392, 1.8851652173913043 ], [ 2.404991304347826, 1.1657869565217391, 2.7431652173913044 ], [ 3.157991304347826, 0.2903869565217391, 1.3826652173913043 ], [ 1.2858913043478262, -0.6870130434782608, 2.176165217391304 ], [ 1.014291304347826, -0.8512130434782608, 3.219865217391304 ], [ 1.615591304347826, -1.627913043478261, 1.7315652173913043 ] ]
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "alpha", "homo", "lumo" ]
[ 86.69000244140625, -0.24560000002384186, 0.0778999999165535 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ], [ -0.882408695652174, 0.018086956521739164, -1.1160347826086956 ], [ -2.095808695652174, -0.6342130434782608, -1.7545347826086957 ], [ -2.149208695652174, -0.39831304347826085, -2.8242347826086958 ], [ -2.067608695652174, -1.724213043478261, -1.6552347826086957 ], [ -3.025208695652174, -0.27991304347826085, -1.2924347826086957 ], [ 0.4298913043478261, -0.7361130434782608, -1.1901347826086957 ], [ 0.4596913043478259, -1.6835130434782608, -1.7189347826086956 ], [ 1.335691304347826, -0.14371304347826083, -1.2608347826086956 ], [ -0.319608695652174, -0.6541130434782608, 0.11896521739130428 ], [ -0.846408695652174, -1.554513043478261, 0.4324652173913044 ], [ 0.254991304347826, 0.07748695652173916, 1.3079652173913043 ], [ -0.554408695652174, 0.5244869565217392, 1.9040652173913042 ], [ 1.243891304347826, 1.090486956521739, 0.9833652173913046 ], [ 2.209091304347826, 0.5098869565217392, 1.8851652173913043 ], [ 2.404991304347826, 1.1657869565217391, 2.7431652173913044 ], [ 3.157991304347826, 0.2903869565217391, 1.3826652173913043 ], [ 1.2858913043478262, -0.6870130434782608, 2.176165217391304 ], [ 1.014291304347826, -0.8512130434782608, 3.219865217391304 ], [ 1.615591304347826, -1.627913043478261, 1.7315652173913043 ] ]
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "cv", "homo", "lumo" ]
[ -32.13299969482421, -0.24560000002384186, 0.0778999999165535 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ], [ -0.882408695652174, 0.018086956521739164, -1.1160347826086956 ], [ -2.095808695652174, -0.6342130434782608, -1.7545347826086957 ], [ -2.149208695652174, -0.39831304347826085, -2.8242347826086958 ], [ -2.067608695652174, -1.724213043478261, -1.6552347826086957 ], [ -3.025208695652174, -0.27991304347826085, -1.2924347826086957 ], [ 0.4298913043478261, -0.7361130434782608, -1.1901347826086957 ], [ 0.4596913043478259, -1.6835130434782608, -1.7189347826086956 ], [ 1.335691304347826, -0.14371304347826083, -1.2608347826086956 ], [ -0.319608695652174, -0.6541130434782608, 0.11896521739130428 ], [ -0.846408695652174, -1.554513043478261, 0.4324652173913044 ], [ 0.254991304347826, 0.07748695652173916, 1.3079652173913043 ], [ -0.554408695652174, 0.5244869565217392, 1.9040652173913042 ], [ 1.243891304347826, 1.090486956521739, 0.9833652173913046 ], [ 2.209091304347826, 0.5098869565217392, 1.8851652173913043 ], [ 2.404991304347826, 1.1657869565217391, 2.7431652173913044 ], [ 3.157991304347826, 0.2903869565217391, 1.3826652173913043 ], [ 1.2858913043478262, -0.6870130434782608, 2.176165217391304 ], [ 1.014291304347826, -0.8512130434782608, 3.219865217391304 ], [ 1.615591304347826, -1.627913043478261, 1.7315652173913043 ] ]
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "alpha", "cv", "homo", "lumo" ]
[ 86.69000244140625, -32.13299969482421, -0.24560000002384186, 0.0778999999165535 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ], [ -0.882408695652174, 0.018086956521739164, -1.1160347826086956 ], [ -2.095808695652174, -0.6342130434782608, -1.7545347826086957 ], [ -2.149208695652174, -0.39831304347826085, -2.8242347826086958 ], [ -2.067608695652174, -1.724213043478261, -1.6552347826086957 ], [ -3.025208695652174, -0.27991304347826085, -1.2924347826086957 ], [ 0.4298913043478261, -0.7361130434782608, -1.1901347826086957 ], [ 0.4596913043478259, -1.6835130434782608, -1.7189347826086956 ], [ 1.335691304347826, -0.14371304347826083, -1.2608347826086956 ], [ -0.319608695652174, -0.6541130434782608, 0.11896521739130428 ], [ -0.846408695652174, -1.554513043478261, 0.4324652173913044 ], [ 0.254991304347826, 0.07748695652173916, 1.3079652173913043 ], [ -0.554408695652174, 0.5244869565217392, 1.9040652173913042 ], [ 1.243891304347826, 1.090486956521739, 0.9833652173913046 ], [ 2.209091304347826, 0.5098869565217392, 1.8851652173913043 ], [ 2.404991304347826, 1.1657869565217391, 2.7431652173913044 ], [ 3.157991304347826, 0.2903869565217391, 1.3826652173913043 ], [ 1.2858913043478262, -0.6870130434782608, 2.176165217391304 ], [ 1.014291304347826, -0.8512130434782608, 3.219865217391304 ], [ 1.615591304347826, -1.627913043478261, 1.7315652173913043 ] ]
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "gap", "homo", "lumo" ]
[ 0.32350000739097595, -0.24560000002384186, 0.0778999999165535 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ], [ -0.882408695652174, 0.018086956521739164, -1.1160347826086956 ], [ -2.095808695652174, -0.6342130434782608, -1.7545347826086957 ], [ -2.149208695652174, -0.39831304347826085, -2.8242347826086958 ], [ -2.067608695652174, -1.724213043478261, -1.6552347826086957 ], [ -3.025208695652174, -0.27991304347826085, -1.2924347826086957 ], [ 0.4298913043478261, -0.7361130434782608, -1.1901347826086957 ], [ 0.4596913043478259, -1.6835130434782608, -1.7189347826086956 ], [ 1.335691304347826, -0.14371304347826083, -1.2608347826086956 ], [ -0.319608695652174, -0.6541130434782608, 0.11896521739130428 ], [ -0.846408695652174, -1.554513043478261, 0.4324652173913044 ], [ 0.254991304347826, 0.07748695652173916, 1.3079652173913043 ], [ -0.554408695652174, 0.5244869565217392, 1.9040652173913042 ], [ 1.243891304347826, 1.090486956521739, 0.9833652173913046 ], [ 2.209091304347826, 0.5098869565217392, 1.8851652173913043 ], [ 2.404991304347826, 1.1657869565217391, 2.7431652173913044 ], [ 3.157991304347826, 0.2903869565217391, 1.3826652173913043 ], [ 1.2858913043478262, -0.6870130434782608, 2.176165217391304 ], [ 1.014291304347826, -0.8512130434782608, 3.219865217391304 ], [ 1.615591304347826, -1.627913043478261, 1.7315652173913043 ] ]
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "alpha", "gap", "homo", "lumo" ]
[ 86.69000244140625, 0.32350000739097595, -0.24560000002384186, 0.0778999999165535 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ], [ -0.882408695652174, 0.018086956521739164, -1.1160347826086956 ], [ -2.095808695652174, -0.6342130434782608, -1.7545347826086957 ], [ -2.149208695652174, -0.39831304347826085, -2.8242347826086958 ], [ -2.067608695652174, -1.724213043478261, -1.6552347826086957 ], [ -3.025208695652174, -0.27991304347826085, -1.2924347826086957 ], [ 0.4298913043478261, -0.7361130434782608, -1.1901347826086957 ], [ 0.4596913043478259, -1.6835130434782608, -1.7189347826086956 ], [ 1.335691304347826, -0.14371304347826083, -1.2608347826086956 ], [ -0.319608695652174, -0.6541130434782608, 0.11896521739130428 ], [ -0.846408695652174, -1.554513043478261, 0.4324652173913044 ], [ 0.254991304347826, 0.07748695652173916, 1.3079652173913043 ], [ -0.554408695652174, 0.5244869565217392, 1.9040652173913042 ], [ 1.243891304347826, 1.090486956521739, 0.9833652173913046 ], [ 2.209091304347826, 0.5098869565217392, 1.8851652173913043 ], [ 2.404991304347826, 1.1657869565217391, 2.7431652173913044 ], [ 3.157991304347826, 0.2903869565217391, 1.3826652173913043 ], [ 1.2858913043478262, -0.6870130434782608, 2.176165217391304 ], [ 1.014291304347826, -0.8512130434782608, 3.219865217391304 ], [ 1.615591304347826, -1.627913043478261, 1.7315652173913043 ] ]
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "cv", "gap", "homo", "lumo" ]
[ -32.13299969482421, 0.32350000739097595, -0.24560000002384186, 0.0778999999165535 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ], [ -0.882408695652174, 0.018086956521739164, -1.1160347826086956 ], [ -2.095808695652174, -0.6342130434782608, -1.7545347826086957 ], [ -2.149208695652174, -0.39831304347826085, -2.8242347826086958 ], [ -2.067608695652174, -1.724213043478261, -1.6552347826086957 ], [ -3.025208695652174, -0.27991304347826085, -1.2924347826086957 ], [ 0.4298913043478261, -0.7361130434782608, -1.1901347826086957 ], [ 0.4596913043478259, -1.6835130434782608, -1.7189347826086956 ], [ 1.335691304347826, -0.14371304347826083, -1.2608347826086956 ], [ -0.319608695652174, -0.6541130434782608, 0.11896521739130428 ], [ -0.846408695652174, -1.554513043478261, 0.4324652173913044 ], [ 0.254991304347826, 0.07748695652173916, 1.3079652173913043 ], [ -0.554408695652174, 0.5244869565217392, 1.9040652173913042 ], [ 1.243891304347826, 1.090486956521739, 0.9833652173913046 ], [ 2.209091304347826, 0.5098869565217392, 1.8851652173913043 ], [ 2.404991304347826, 1.1657869565217391, 2.7431652173913044 ], [ 3.157991304347826, 0.2903869565217391, 1.3826652173913043 ], [ 1.2858913043478262, -0.6870130434782608, 2.176165217391304 ], [ 1.014291304347826, -0.8512130434782608, 3.219865217391304 ], [ 1.615591304347826, -1.627913043478261, 1.7315652173913043 ] ]
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "alpha", "cv", "gap", "homo", "lumo" ]
[ 86.69000244140625, -32.13299969482421, 0.32350000739097595, -0.24560000002384186, 0.0778999999165535 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ], [ -0.882408695652174, 0.018086956521739164, -1.1160347826086956 ], [ -2.095808695652174, -0.6342130434782608, -1.7545347826086957 ], [ -2.149208695652174, -0.39831304347826085, -2.8242347826086958 ], [ -2.067608695652174, -1.724213043478261, -1.6552347826086957 ], [ -3.025208695652174, -0.27991304347826085, -1.2924347826086957 ], [ 0.4298913043478261, -0.7361130434782608, -1.1901347826086957 ], [ 0.4596913043478259, -1.6835130434782608, -1.7189347826086956 ], [ 1.335691304347826, -0.14371304347826083, -1.2608347826086956 ], [ -0.319608695652174, -0.6541130434782608, 0.11896521739130428 ], [ -0.846408695652174, -1.554513043478261, 0.4324652173913044 ], [ 0.254991304347826, 0.07748695652173916, 1.3079652173913043 ], [ -0.554408695652174, 0.5244869565217392, 1.9040652173913042 ], [ 1.243891304347826, 1.090486956521739, 0.9833652173913046 ], [ 2.209091304347826, 0.5098869565217392, 1.8851652173913043 ], [ 2.404991304347826, 1.1657869565217391, 2.7431652173913044 ], [ 3.157991304347826, 0.2903869565217391, 1.3826652173913043 ], [ 1.2858913043478262, -0.6870130434782608, 2.176165217391304 ], [ 1.014291304347826, -0.8512130434782608, 3.219865217391304 ], [ 1.615591304347826, -1.627913043478261, 1.7315652173913043 ] ]
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "mu" ]
[ 1.6154999732971191 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ], [ -0.882408695652174, 0.018086956521739164, -1.1160347826086956 ], [ -2.095808695652174, -0.6342130434782608, -1.7545347826086957 ], [ -2.149208695652174, -0.39831304347826085, -2.8242347826086958 ], [ -2.067608695652174, -1.724213043478261, -1.6552347826086957 ], [ -3.025208695652174, -0.27991304347826085, -1.2924347826086957 ], [ 0.4298913043478261, -0.7361130434782608, -1.1901347826086957 ], [ 0.4596913043478259, -1.6835130434782608, -1.7189347826086956 ], [ 1.335691304347826, -0.14371304347826083, -1.2608347826086956 ], [ -0.319608695652174, -0.6541130434782608, 0.11896521739130428 ], [ -0.846408695652174, -1.554513043478261, 0.4324652173913044 ], [ 0.254991304347826, 0.07748695652173916, 1.3079652173913043 ], [ -0.554408695652174, 0.5244869565217392, 1.9040652173913042 ], [ 1.243891304347826, 1.090486956521739, 0.9833652173913046 ], [ 2.209091304347826, 0.5098869565217392, 1.8851652173913043 ], [ 2.404991304347826, 1.1657869565217391, 2.7431652173913044 ], [ 3.157991304347826, 0.2903869565217391, 1.3826652173913043 ], [ 1.2858913043478262, -0.6870130434782608, 2.176165217391304 ], [ 1.014291304347826, -0.8512130434782608, 3.219865217391304 ], [ 1.615591304347826, -1.627913043478261, 1.7315652173913043 ] ]
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "alpha", "mu" ]
[ 86.69000244140625, 1.6154999732971191 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ], [ -0.882408695652174, 0.018086956521739164, -1.1160347826086956 ], [ -2.095808695652174, -0.6342130434782608, -1.7545347826086957 ], [ -2.149208695652174, -0.39831304347826085, -2.8242347826086958 ], [ -2.067608695652174, -1.724213043478261, -1.6552347826086957 ], [ -3.025208695652174, -0.27991304347826085, -1.2924347826086957 ], [ 0.4298913043478261, -0.7361130434782608, -1.1901347826086957 ], [ 0.4596913043478259, -1.6835130434782608, -1.7189347826086956 ], [ 1.335691304347826, -0.14371304347826083, -1.2608347826086956 ], [ -0.319608695652174, -0.6541130434782608, 0.11896521739130428 ], [ -0.846408695652174, -1.554513043478261, 0.4324652173913044 ], [ 0.254991304347826, 0.07748695652173916, 1.3079652173913043 ], [ -0.554408695652174, 0.5244869565217392, 1.9040652173913042 ], [ 1.243891304347826, 1.090486956521739, 0.9833652173913046 ], [ 2.209091304347826, 0.5098869565217392, 1.8851652173913043 ], [ 2.404991304347826, 1.1657869565217391, 2.7431652173913044 ], [ 3.157991304347826, 0.2903869565217391, 1.3826652173913043 ], [ 1.2858913043478262, -0.6870130434782608, 2.176165217391304 ], [ 1.014291304347826, -0.8512130434782608, 3.219865217391304 ], [ 1.615591304347826, -1.627913043478261, 1.7315652173913043 ] ]
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "cv", "mu" ]
[ -32.13299969482421, 1.6154999732971191 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ], [ -0.882408695652174, 0.018086956521739164, -1.1160347826086956 ], [ -2.095808695652174, -0.6342130434782608, -1.7545347826086957 ], [ -2.149208695652174, -0.39831304347826085, -2.8242347826086958 ], [ -2.067608695652174, -1.724213043478261, -1.6552347826086957 ], [ -3.025208695652174, -0.27991304347826085, -1.2924347826086957 ], [ 0.4298913043478261, -0.7361130434782608, -1.1901347826086957 ], [ 0.4596913043478259, -1.6835130434782608, -1.7189347826086956 ], [ 1.335691304347826, -0.14371304347826083, -1.2608347826086956 ], [ -0.319608695652174, -0.6541130434782608, 0.11896521739130428 ], [ -0.846408695652174, -1.554513043478261, 0.4324652173913044 ], [ 0.254991304347826, 0.07748695652173916, 1.3079652173913043 ], [ -0.554408695652174, 0.5244869565217392, 1.9040652173913042 ], [ 1.243891304347826, 1.090486956521739, 0.9833652173913046 ], [ 2.209091304347826, 0.5098869565217392, 1.8851652173913043 ], [ 2.404991304347826, 1.1657869565217391, 2.7431652173913044 ], [ 3.157991304347826, 0.2903869565217391, 1.3826652173913043 ], [ 1.2858913043478262, -0.6870130434782608, 2.176165217391304 ], [ 1.014291304347826, -0.8512130434782608, 3.219865217391304 ], [ 1.615591304347826, -1.627913043478261, 1.7315652173913043 ] ]
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "alpha", "cv", "mu" ]
[ 86.69000244140625, -32.13299969482421, 1.6154999732971191 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ], [ -0.882408695652174, 0.018086956521739164, -1.1160347826086956 ], [ -2.095808695652174, -0.6342130434782608, -1.7545347826086957 ], [ -2.149208695652174, -0.39831304347826085, -2.8242347826086958 ], [ -2.067608695652174, -1.724213043478261, -1.6552347826086957 ], [ -3.025208695652174, -0.27991304347826085, -1.2924347826086957 ], [ 0.4298913043478261, -0.7361130434782608, -1.1901347826086957 ], [ 0.4596913043478259, -1.6835130434782608, -1.7189347826086956 ], [ 1.335691304347826, -0.14371304347826083, -1.2608347826086956 ], [ -0.319608695652174, -0.6541130434782608, 0.11896521739130428 ], [ -0.846408695652174, -1.554513043478261, 0.4324652173913044 ], [ 0.254991304347826, 0.07748695652173916, 1.3079652173913043 ], [ -0.554408695652174, 0.5244869565217392, 1.9040652173913042 ], [ 1.243891304347826, 1.090486956521739, 0.9833652173913046 ], [ 2.209091304347826, 0.5098869565217392, 1.8851652173913043 ], [ 2.404991304347826, 1.1657869565217391, 2.7431652173913044 ], [ 3.157991304347826, 0.2903869565217391, 1.3826652173913043 ], [ 1.2858913043478262, -0.6870130434782608, 2.176165217391304 ], [ 1.014291304347826, -0.8512130434782608, 3.219865217391304 ], [ 1.615591304347826, -1.627913043478261, 1.7315652173913043 ] ]
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "gap", "mu" ]
[ 0.32350000739097595, 1.6154999732971191 ]
[ [ 0.024491304347825982, 1.9658869565217392, -0.7786347826086957 ], [ -0.863808695652174, 1.531586956521739, -1.2394347826086956 ], [ -0.886108695652174, 1.827386956521739, -2.2953347826086956 ], [ -1.745908695652174, 1.973286956521739, -0.7596347826086955 ], [ -0.882408695652174, 0.018086956521739164, -1.1160347826086956 ], [ -2.095808695652174, -0.6342130434782608, -1.7545347826086957 ], [ -2.149208695652174, -0.39831304347826085, -2.8242347826086958 ], [ -2.067608695652174, -1.724213043478261, -1.6552347826086957 ], [ -3.025208695652174, -0.27991304347826085, -1.2924347826086957 ], [ 0.4298913043478261, -0.7361130434782608, -1.1901347826086957 ], [ 0.4596913043478259, -1.6835130434782608, -1.7189347826086956 ], [ 1.335691304347826, -0.14371304347826083, -1.2608347826086956 ], [ -0.319608695652174, -0.6541130434782608, 0.11896521739130428 ], [ -0.846408695652174, -1.554513043478261, 0.4324652173913044 ], [ 0.254991304347826, 0.07748695652173916, 1.3079652173913043 ], [ -0.554408695652174, 0.5244869565217392, 1.9040652173913042 ], [ 1.243891304347826, 1.090486956521739, 0.9833652173913046 ], [ 2.209091304347826, 0.5098869565217392, 1.8851652173913043 ], [ 2.404991304347826, 1.1657869565217391, 2.7431652173913044 ], [ 3.157991304347826, 0.2903869565217391, 1.3826652173913043 ], [ 1.2858913043478262, -0.6870130434782608, 2.176165217391304 ], [ 1.014291304347826, -0.8512130434782608, 3.219865217391304 ], [ 1.615591304347826, -1.627913043478261, 1.7315652173913043 ] ]
[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C1([H])OC([H])([H])C1([H])[H]
23
1
[ "alpha", "gap", "mu" ]
[ 86.69000244140625, 0.32350000739097595, 1.6154999732971191 ]