pos
listlengths 3
29
| smi
stringlengths 6
105
| num
int64 3
29
| id
int64 0
50k
| prop
listlengths 1
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listlengths 1
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] |
[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
] |
[
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[
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[
-0.6388727272727275,
0.3902545454545452,
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]
] |
[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,
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],
[
1.0220272727272723,
1.8720545454545454,
0.3321272727272727
],
[
1.0714272727272727,
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0.3078272727272727
],
[
1.8103272727272723,
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],
[
0.6375272727272727,
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[
1.4050272727272723,
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
-0.6388727272727275,
0.3902545454545452,
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]
] |
[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,
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2.092627272727273
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[
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1.1025545454545451,
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],
[
1.7341272727272723,
1.0598545454545452,
0.5589272727272728
],
[
2.5948272727272728,
1.1829545454545451,
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[
1.0220272727272723,
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],
[
1.0714272727272727,
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],
[
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[
0.6375272727272727,
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[
1.4050272727272723,
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[
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[
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[
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[
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[
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[
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[
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[
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],
[
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[
0.06242727272727233,
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],
[
-0.6388727272727275,
0.3902545454545452,
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]
] |
[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,
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],
[
2.5948272727272728,
1.1829545454545451,
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],
[
1.0220272727272723,
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],
[
1.0714272727272727,
-0.28594545454545484,
0.3078272727272727
],
[
1.8103272727272723,
-1.0566454545454549,
0.5563272727272727
],
[
0.6375272727272727,
-0.4974454545454548,
-1.1695727272727272
],
[
1.4050272727272723,
-1.0293454545454548,
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],
[
0.4805272727272727,
0.4595545454545451,
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[
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[
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[
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[
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[
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1.3660545454545452,
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],
[
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1.064354545454545,
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],
[
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1.026154545454545,
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],
[
-1.1481727272727276,
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],
[
-1.6410727272727275,
-2.217545454545455,
0.7273272727272727
],
[
-0.18967272727272744,
-0.5492454545454548,
1.1777272727272727
],
[
0.06242727272727233,
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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,
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],
[
2.5948272727272728,
1.1829545454545451,
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[
1.0220272727272723,
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],
[
1.0714272727272727,
-0.28594545454545484,
0.3078272727272727
],
[
1.8103272727272723,
-1.0566454545454549,
0.5563272727272727
],
[
0.6375272727272727,
-0.4974454545454548,
-1.1695727272727272
],
[
1.4050272727272723,
-1.0293454545454548,
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],
[
0.4805272727272727,
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[
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[
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[
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[
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[
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[
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[
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[
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[
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],
[
-0.18967272727272744,
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],
[
0.06242727272727233,
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],
[
-0.6388727272727275,
0.3902545454545452,
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]
] |
[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,
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],
[
1.7341272727272723,
1.0598545454545452,
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],
[
2.5948272727272728,
1.1829545454545451,
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],
[
1.0220272727272723,
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],
[
1.0714272727272727,
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0.3078272727272727
],
[
1.8103272727272723,
-1.0566454545454549,
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],
[
0.6375272727272727,
-0.4974454545454548,
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],
[
1.4050272727272723,
-1.0293454545454548,
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],
[
0.4805272727272727,
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],
[
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[
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],
[
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],
[
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[
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1.3660545454545452,
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],
[
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],
[
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],
[
-1.1481727272727276,
-1.3483454545454547,
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],
[
-1.6410727272727275,
-2.217545454545455,
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],
[
-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,
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],
[
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],
[
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[
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],
[
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],
[
1.0714272727272727,
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],
[
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],
[
0.6375272727272727,
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],
[
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[
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],
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],
[
-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,
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],
[
-0.7494727272727275,
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],
[
-1.9073727272727274,
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],
[
-2.0820727272727275,
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],
[
-1.2234727272727275,
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-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,
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],
[
-0.7494727272727275,
-2.161745454545455,
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],
[
-1.9073727272727274,
-0.6764454545454548,
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],
[
-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,
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-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,
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],
[
-2.095808695652174,
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],
[
-2.149208695652174,
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],
[
-2.067608695652174,
-1.724213043478261,
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],
[
-3.025208695652174,
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],
[
0.4298913043478261,
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],
[
0.4596913043478259,
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],
[
1.335691304347826,
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-1.2608347826086956
],
[
-0.319608695652174,
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],
[
-0.846408695652174,
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],
[
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,
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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,
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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,
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],
[
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-0.7596347826086955
],
[
-0.882408695652174,
0.018086956521739164,
-1.1160347826086956
],
[
-2.095808695652174,
-0.6342130434782608,
-1.7545347826086957
],
[
-2.149208695652174,
-0.39831304347826085,
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],
[
-2.067608695652174,
-1.724213043478261,
-1.6552347826086957
],
[
-3.025208695652174,
-0.27991304347826085,
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],
[
0.4298913043478261,
-0.7361130434782608,
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],
[
0.4596913043478259,
-1.6835130434782608,
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],
[
1.335691304347826,
-0.14371304347826083,
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],
[
-0.319608695652174,
-0.6541130434782608,
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],
[
-0.846408695652174,
-1.554513043478261,
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],
[
0.254991304347826,
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],
[
-0.554408695652174,
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],
[
1.243891304347826,
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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
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[
[
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[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,
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[
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[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,
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[
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] |
[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,
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[
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[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"
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[
-0.24560000002384186
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[
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] |
[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,
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[
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] |
[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,
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[
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[
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] |
[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,
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[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,
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[
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[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",
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] |
[
86.69000244140625,
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[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",
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] |
[
-32.13299969482421,
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[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",
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[
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[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"
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[
0.0778999999165535
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[
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[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",
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] |
[
86.69000244140625,
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[
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] |
[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",
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[
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[
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] |
[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,
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0.0778999999165535
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[
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[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",
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] |
[
0.32350000739097595,
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[
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[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,
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[
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] |
[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,
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[
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] |
[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,
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[
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[
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] |
[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,
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[
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[
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[
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[
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] |
[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,
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[
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[
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] |
[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,
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[
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[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",
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[
86.69000244140625,
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[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",
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[
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[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",
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[
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[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",
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[
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[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",
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"gap",
"homo",
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[
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[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"
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[
1.6154999732971191
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[
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] |
[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",
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[
86.69000244140625,
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[
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[
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[
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[
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[
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[
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],
[
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]
] |
[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
] |
[
[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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] |
[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
] |
[
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[
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[
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[
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[
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[
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[
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[
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],
[
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]
] |
[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
] |
[
[
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],
[
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[
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[
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],
[
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[
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[
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[
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[
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[
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],
[
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],
[
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],
[
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[
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[
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],
[
1.615591304347826,
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]
] |
[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
] |
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