atoms listlengths 4 23 | coords listlengths 4 23 | metadata dict |
|---|---|---|
[
7,
6,
7,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1
] | [
[
-1.7216796875,
0.93994140625,
-0.08154296875
],
[
-1.208984375,
-0.320068359375,
-0.052398681640625
],
[
-2.005859375,
-1.3388671875,
-0.09619140625
],
[
0.24072265625,
-0.62109375,
0.0394287109375
],
[
1.1767578125,
0.324951171875,
-0.08... | {
"qm9_index": null,
"mol_id": "qm7_05821",
"sdf_name": "qm7_05821",
"atom_symbols": [
"N",
"C",
"N",
"C",
"C",
"C",
"O",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
7
],
[
0,
8
... |
[
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1
] | [
[
2.759765625,
-0.08282470703125,
-0.22021484375
],
[
1.6171875,
-0.157958984375,
0.14453125
],
[
0.2474365234375,
-0.247802734375,
0.59326171875
],
[
-0.72314453125,
0.80322265625,
0.043701171875
],
[
-1.5576171875,
-0.399169921875,
-0.386... | {
"qm9_index": null,
"mol_id": "qm7_00662",
"sdf_name": "qm7_00662",
"atom_symbols": [
"C",
"C",
"C",
"C",
"C",
"O",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
6
],
[
1,
2
],
... |
[
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
-1.505859375,
-1,
-0.00015234947204589844
],
[
-0.35400390625,
-0.0012187957763671875,
-0.0006570816040039062
],
[
-0.86328125,
1.4404296875,
0.000032842159271240234
],
[
0.73876953125,
-0.292724609375,
1.0712890625
],
[
1.8037109375,
0.00990... | {
"qm9_index": null,
"mol_id": "qm7_01166",
"sdf_name": "qm7_01166",
"atom_symbols": [
"C",
"C",
"C",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
... |
[
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
-0.77734375,
1.4580078125,
-0.1043701171875
],
[
-0.85009765625,
0.036407470703125,
0.46435546875
],
[
-2.146484375,
-0.62939453125,
-0.00959014892578125
],
[
0.376220703125,
-0.8349609375,
0.1011962890625
],
[
0.44970703125,
-1.03515625,
... | {
"qm9_index": null,
"mol_id": "qm7_02929",
"sdf_name": "qm7_02929",
"atom_symbols": [
"C",
"C",
"C",
"C",
"O",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
... |
[
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
-2.06640625,
0.27880859375,
0.0023326873779296875
],
[
-0.5791015625,
0.103271484375,
-0.0005249977111816406
],
[
0.2568359375,
1.15234375,
-0.0002658367156982422
],
[
1.6728515625,
0.91796875,
-0.0029277801513671875
],
[
2.14453125,
-0.33154... | {
"qm9_index": null,
"mol_id": "qm7_02349",
"sdf_name": "qm7_02349",
"atom_symbols": [
"C",
"C",
"C",
"C",
"C",
"O",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
7
],
[
... |
[
6,
8,
6,
7,
7,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
2.638671875,
0.279296875,
-0.031585693359375
],
[
1.2431640625,
0.56201171875,
0.108154296875
],
[
0.326416015625,
-0.43701171875,
0.1265869140625
],
[
0.64404296875,
-1.6845703125,
0.07574462890625
],
[
-0.96728515625,
0.01580810546875,
... | {
"qm9_index": null,
"mol_id": "qm7_05412",
"sdf_name": "qm7_05412",
"atom_symbols": [
"C",
"O",
"C",
"N",
"N",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
... |
[
7,
7,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
2.244140625,
-0.319091796875,
0.11767578125
],
[
0.8740234375,
-0.140625,
-0.11834716796875
],
[
-0.08062744140625,
-1.162109375,
0.217041015625
],
[
-1.39453125,
-0.5361328125,
-0.2093505859375
],
[
-1.1943359375,
0.953125,
0.06164550781... | {
"qm9_index": null,
"mol_id": "qm7_05891",
"sdf_name": "qm7_05891",
"atom_symbols": [
"N",
"N",
"C",
"C",
"C",
"C",
"O",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
7
],
[
... |
[
6,
7,
8,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.099609375,
-0.36181640625,
0.04705810546875
],
[
2.107421875,
0.42138671875,
0.30224609375
],
[
0.9306640625,
-0.1656494140625,
-0.190673828125
],
[
-0.154296875,
0.7421875,
0.0188140869140625
],
[
-1.39453125,
0.134521484375,
-0.543945... | {
"qm9_index": null,
"mol_id": "qm7_05257",
"sdf_name": "qm7_05257",
"atom_symbols": [
"C",
"N",
"O",
"C",
"C",
"C",
"O",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
7
],
[
0,
... |
[
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
-1.005859375,
0.53857421875,
-0.321533203125
],
[
-1.0966796875,
-0.8857421875,
0.2109375
],
[
0.00010257959365844727,
-1.705078125,
-0.2156982421875
],
[
1.224609375,
-1.09765625,
-0.1392822265625
],
[
1.431640625,
0.2105712890625,
0.047... | {
"qm9_index": null,
"mol_id": "qm7_00592",
"sdf_name": "qm7_00592",
"atom_symbols": [
"C",
"C",
"O",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
5
],
[
0,
... |
[
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
-2.3828125,
-1.119140625,
0.300048828125
],
[
-0.98583984375,
-0.876953125,
-0.041656494140625
],
[
-0.58984375,
0.5849609375,
-0.07342529296875
],
[
-1.4189453125,
1.6064453125,
0.216552734375
],
[
0.841796875,
0.857421875,
-0.4907226562... | {
"qm9_index": null,
"mol_id": "qm7_02050",
"sdf_name": "qm7_02050",
"atom_symbols": [
"N",
"C",
"C",
"C",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
... |
[
8,
6,
6,
6,
7,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.89453125,
0.361083984375,
0.020751953125
],
[
2.80078125,
-0.1866455078125,
-0.0192413330078125
],
[
1.548828125,
0.583984375,
0.0750732421875
],
[
0.367431640625,
-0.03900146484375,
0.016387939453125
],
[
-0.8525390625,
0.6025390625,
0... | {
"qm9_index": null,
"mol_id": "qm7_06224",
"sdf_name": "qm7_06224",
"atom_symbols": [
"O",
"C",
"C",
"C",
"N",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
1,
2
],
[
1,
... |
[
6,
6,
6,
7,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
-2.931640625,
-0.1636962890625,
-0.214111328125
],
[
-1.5712890625,
-0.70703125,
0.2005615234375
],
[
-0.3857421875,
0.1676025390625,
-0.2529296875
],
[
-0.452392578125,
1.505859375,
0.339111328125
],
[
0.943359375,
-0.513671875,
0.128662... | {
"qm9_index": null,
"mol_id": "qm7_01419",
"sdf_name": "qm7_01419",
"atom_symbols": [
"C",
"C",
"C",
"N",
"C",
"C",
"N",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
... |
[
7,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
1.71875,
-0.68896484375,
-0.1378173828125
],
[
0.419921875,
-0.405029296875,
0.489013671875
],
[
0.1456298828125,
1.123046875,
0.420654296875
],
[
0.9794921875,
1.8837890625,
-0.48291015625
],
[
-1.26953125,
0.77392578125,
-0.098327636718... | {
"qm9_index": null,
"mol_id": "qm7_05576",
"sdf_name": "qm7_05576",
"atom_symbols": [
"N",
"C",
"C",
"O",
"C",
"C",
"O",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
7
... |
[
6,
6,
6,
7,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
2.26953125,
-0.83740234375,
0.442626953125
],
[
1.6142578125,
0.361328125,
-0.2314453125
],
[
0.22607421875,
0.7109375,
0.342529296875
],
[
-0.253662109375,
1.9384765625,
-0.3046875
],
[
-0.822265625,
-0.43115234375,
0.2406005859375
],
... | {
"qm9_index": null,
"mol_id": "qm7_01393",
"sdf_name": "qm7_01393",
"atom_symbols": [
"C",
"C",
"C",
"N",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
... |
[
6,
7,
6,
7,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
-1.5703125,
-1.166015625,
0.01201629638671875
],
[
-0.76904296875,
0.047515869140625,
0.10009765625
],
[
-1.404296875,
1.26953125,
0.09857177734375
],
[
-0.90869140625,
2.447265625,
-0.053680419921875
],
[
0.59130859375,
-0.035369873046875,
... | {
"qm9_index": null,
"mol_id": "qm7_01816",
"sdf_name": "qm7_01816",
"atom_symbols": [
"C",
"N",
"C",
"N",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
... |
[
6,
6,
16,
8,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
2.220703125,
-0.08917236328125,
-0.08074951171875
],
[
0.81640625,
-0.314208984375,
0.439453125
],
[
-0.38037109375,
0.65966796875,
-0.45751953125
],
[
-0.1273193359375,
2.060546875,
-0.179443359375
],
[
-0.4375,
0.1666259765625,
-1.82324... | {
"qm9_index": null,
"mol_id": "qm7_06579",
"sdf_name": "qm7_06579",
"atom_symbols": [
"C",
"C",
"S",
"O",
"O",
"C",
"O",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
7
],
[
... |
[
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
2.751953125,
-0.18310546875,
0.140380859375
],
[
1.4384765625,
0.422607421875,
-0.33544921875
],
[
0.2386474609375,
-0.40966796875,
0.1287841796875
],
[
-1.1064453125,
0.13671875,
-0.37890625
],
[
-2.248046875,
-0.7958984375,
0.0177764892... | {
"qm9_index": null,
"mol_id": "qm7_00368",
"sdf_name": "qm7_00368",
"atom_symbols": [
"C",
"C",
"C",
"C",
"C",
"N",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
... |
[
6,
6,
7,
6,
8,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
2.333984375,
-0.430908203125,
-0.49853515625
],
[
1.64453125,
0.29345703125,
0.6435546875
],
[
0.213134765625,
0.11553955078125,
0.59765625
],
[
-0.62109375,
0.90283203125,
-0.1640625
],
[
-0.248291015625,
1.880859375,
-0.80419921875
],... | {
"qm9_index": null,
"mol_id": "qm7_04749",
"sdf_name": "qm7_04749",
"atom_symbols": [
"C",
"C",
"N",
"C",
"O",
"C",
"N",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
... |
[
6,
6,
1,
1
] | [
[
-0.60009765625,
0,
0
],
[
0.60009765625,
0,
0
],
[
-1.666015625,
0,
0
],
[
1.666015625,
0,
0
]
] | {
"qm9_index": null,
"mol_id": "qm7_00003",
"sdf_name": "qm7_00003",
"atom_symbols": [
"C",
"C",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
2
],
[
1,
3
]
],
"bond_orders": [
3,
1,
1
],
"canonical_smiles": "[H]C... |
[
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
2.48046875,
-0.37255859375,
-0.045806884765625
],
[
1.1884765625,
-0.0328369140625,
0.01488494873046875
],
[
-0.000018775463104248047,
-0.96240234375,
0.06390380859375
],
[
-1.189453125,
-0.0328369140625,
0.01491546630859375
],
[
-2.478515625,
... | {
"qm9_index": null,
"mol_id": "qm7_01265",
"sdf_name": "qm7_01265",
"atom_symbols": [
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
7
],
[
... |
[
6,
6,
6,
7,
7,
6,
8,
1,
1,
1,
1,
1,
1
] | [
[
-2.310546875,
-0.1402587890625,
0.277587890625
],
[
-1.1630859375,
-0.56884765625,
-0.26025390625
],
[
0.06591796875,
0.25146484375,
-0.1708984375
],
[
0.1217041015625,
1.529296875,
-0.29052734375
],
[
1.19921875,
-0.485595703125,
0.03680... | {
"qm9_index": null,
"mol_id": "qm7_04510",
"sdf_name": "qm7_04510",
"atom_symbols": [
"C",
"C",
"C",
"N",
"N",
"C",
"O",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
7
],
[
0,
8
... |
[
6,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
1.8876953125,
0.294677734375,
0.1156005859375
],
[
0.486328125,
0.0023193359375,
-0.26416015625
],
[
-0.12939453125,
-1.32421875,
0.0011873245239257812
],
[
-1.435546875,
-1.064453125,
0.55908203125
],
[
-1.8408203125,
0.260009765625,
0.1... | {
"qm9_index": null,
"mol_id": "qm7_02254",
"sdf_name": "qm7_02254",
"atom_symbols": [
"C",
"C",
"C",
"O",
"C",
"C",
"O",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
7
],
[
... |
[
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | [
[
2.70703125,
0.5712890625,
0
],
[
2.009765625,
-0.56982421875,
0
],
[
0.5908203125,
-0.57275390625,
0
],
[
-0.59912109375,
-0.57080078125,
0
],
[
-2.005859375,
-0.568359375,
0
],
[
-2.70703125,
0.5703125,
0
],
[
3.7... | {
"qm9_index": null,
"mol_id": "qm7_00682",
"sdf_name": "qm7_00682",
"atom_symbols": [
"C",
"C",
"C",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
6
],
[
0,
7
],
... |
[
7,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
2.802734375,
-0.31982421875,
-0.06640625
],
[
1.5546875,
0.35498046875,
0.280517578125
],
[
0.357666015625,
-0.58740234375,
0.1295166015625
],
[
-0.9296875,
0.099609375,
0.486572265625
],
[
-1.783203125,
0.73388671875,
-0.5810546875
],
... | {
"qm9_index": null,
"mol_id": "qm7_00541",
"sdf_name": "qm7_00541",
"atom_symbols": [
"N",
"C",
"C",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
... |
[
6,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.26171875,
-0.02410888671875,
0.140380859375
],
[
2.10546875,
0.441650390625,
-0.5458984375
],
[
0.90380859375,
0.029510498046875,
0.108154296875
],
[
-0.291015625,
0.52880859375,
-0.7060546875
],
[
-1.62890625,
0.1981201171875,
-0.08276... | {
"qm9_index": null,
"mol_id": "qm7_03409",
"sdf_name": "qm7_03409",
"atom_symbols": [
"C",
"O",
"C",
"C",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
... |
[
6,
6,
7,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
-0.83837890625,
-1.2119140625,
-0.0985107421875
],
[
-0.912109375,
0.281005859375,
-0.413330078125
],
[
-1.6083984375,
0.97900390625,
0.67724609375
],
[
0.4794921875,
0.89990234375,
-0.65625
],
[
1.3203125,
0.7763671875,
0.50830078125
]... | {
"qm9_index": null,
"mol_id": "qm7_04757",
"sdf_name": "qm7_04757",
"atom_symbols": [
"C",
"C",
"N",
"C",
"O",
"C",
"O",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
7
... |
[
7,
6,
6,
8,
6,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
2.29296875,
-0.4873046875,
0.2235107421875
],
[
1.283203125,
0.56884765625,
0.08709716796875
],
[
-0.08740234375,
-0.0253448486328125,
-0.2568359375
],
[
0.0206146240234375,
-0.81640625,
-1.478515625
],
[
-0.83837890625,
-0.69580078125,
0... | {
"qm9_index": null,
"mol_id": "qm7_05685",
"sdf_name": "qm7_05685",
"atom_symbols": [
"N",
"C",
"C",
"O",
"C",
"N",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
... |
[
7,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
-2.337890625,
0.1177978515625,
0.40380859375
],
[
-1.146484375,
-0.6611328125,
0.05462646484375
],
[
0.10345458984375,
0.1563720703125,
-0.14453125
],
[
0.1778564453125,
1.4990234375,
-0.204345703125
],
[
1.3349609375,
-0.6708984375,
-0.3... | {
"qm9_index": null,
"mol_id": "qm7_05721",
"sdf_name": "qm7_05721",
"atom_symbols": [
"N",
"C",
"C",
"C",
"C",
"N",
"O",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
7
],
[
... |
[
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1
] | [
[
-0.7021484375,
-1.1865234375,
0.1070556640625
],
[
-0.34716796875,
0.26806640625,
0.1990966796875
],
[
-1.205078125,
1.2607421875,
-0.06732177734375
],
[
0.92919921875,
0.5771484375,
0.7109375
],
[
1.978515625,
0.2220458984375,
-0.0897216... | {
"qm9_index": null,
"mol_id": "qm7_00756",
"sdf_name": "qm7_00756",
"atom_symbols": [
"C",
"C",
"C",
"O",
"C",
"O",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
6
],
[
0,
7
],
... |
[
6,
7,
7,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | [
[
3.18359375,
-0.35546875,
-0.1922607421875
],
[
2.095703125,
-0.38037109375,
0.49853515625
],
[
1.072265625,
0.27734375,
-0.1776123046875
],
[
-0.0311126708984375,
0.2215576171875,
0.497802734375
],
[
-1.28515625,
0.87353515625,
-0.0098266... | {
"qm9_index": null,
"mol_id": "qm7_01855",
"sdf_name": "qm7_01855",
"atom_symbols": [
"C",
"N",
"N",
"C",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
7
],
[
0,
8
... |
[
6,
6,
6,
6,
7,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
1.8740234375,
-0.845703125,
0.371337890625
],
[
1.056640625,
-0.1455078125,
-0.703125
],
[
-0.1802978515625,
0.52099609375,
-0.15234375
],
[
-1.21875,
-0.32763671875,
0.53271484375
],
[
-1.7978515625,
-1.2744140625,
-0.414306640625
],
... | {
"qm9_index": null,
"mol_id": "qm7_04246",
"sdf_name": "qm7_04246",
"atom_symbols": [
"C",
"C",
"C",
"C",
"N",
"C",
"O",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
... |
[
7,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1
] | [
[
2.0625,
-0.21044921875,
-0.13134765625
],
[
0.7265625,
-0.255615234375,
-0.07562255859375
],
[
-0.247314453125,
0.7138671875,
-0.025909423828125
],
[
-0.0014123916625976562,
2.03515625,
-0.018524169921875
],
[
-1.4921875,
0.0555419921875,
... | {
"qm9_index": null,
"mol_id": "qm7_05607",
"sdf_name": "qm7_05607",
"atom_symbols": [
"N",
"C",
"C",
"O",
"C",
"C",
"O",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
7
],
[
0,
8
],
... |
[
6,
7,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
-2.2421875,
-0.14013671875,
-0.1612548828125
],
[
-1.0302734375,
-0.349853515625,
0.626953125
],
[
0.1744384765625,
-0.418701171875,
-0.233154296875
],
[
0.982421875,
0.83837890625,
-0.452392578125
],
[
0.51708984375,
2,
0.263916015625
... | {
"qm9_index": null,
"mol_id": "qm7_05034",
"sdf_name": "qm7_05034",
"atom_symbols": [
"C",
"N",
"C",
"C",
"O",
"C",
"O",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
7
... |
[
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1
] | [
[
-1.9248046875,
0.007175445556640625,
-0.00006890296936035156
],
[
-0.443115234375,
0.071044921875,
0.0002014636993408203
],
[
0.414794921875,
1.1533203125,
0.00011008977890014648
],
[
1.7373046875,
0.65234375,
0.0000014901161193847656
],
[
1.6552... | {
"qm9_index": null,
"mol_id": "qm7_00263",
"sdf_name": "qm7_00263",
"atom_symbols": [
"C",
"C",
"C",
"C",
"C",
"N",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
6
],
[
0,
7
... |
[
6,
7,
6,
7,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1
] | [
[
-2.130859375,
0.053619384765625,
-0.1461181640625
],
[
-0.86669921875,
0.603515625,
0.309326171875
],
[
0.364013671875,
0.01812744140625,
0.08599853515625
],
[
0.403076171875,
-1.34375,
-0.07763671875
],
[
1.4716796875,
0.7890625,
0.05700... | {
"qm9_index": null,
"mol_id": "qm7_01841",
"sdf_name": "qm7_01841",
"atom_symbols": [
"C",
"N",
"C",
"N",
"C",
"C",
"N",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
7
],
[
0,
... |
[
8,
6,
8,
6,
6,
7,
6,
1,
1,
1,
1,
1,
1,
1
] | [
[
1.77734375,
0.0002484321594238281,
-1.2734375
],
[
1.7587890625,
-0.000014662742614746094,
0.09039306640625
],
[
2.80859375,
-0.00015223026275634766,
0.7275390625
],
[
0.33642578125,
-0.00010794401168823242,
0.70556640625
],
[
-0.671875,
1.03... | {
"qm9_index": null,
"mol_id": "qm7_06313",
"sdf_name": "qm7_06313",
"atom_symbols": [
"O",
"C",
"O",
"C",
"C",
"N",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
7
],
[
1,
... |
[
6,
6,
6,
6,
8,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
-2.107421875,
-0.95263671875,
0.076904296875
],
[
-0.9951171875,
0.0098724365234375,
-0.356689453125
],
[
-1.333984375,
1.42578125,
0.11236572265625
],
[
0.375,
-0.46875,
0.1617431640625
],
[
0.63818359375,
-1.7822265625,
-0.353759765625
... | {
"qm9_index": null,
"mol_id": "qm7_04410",
"sdf_name": "qm7_04410",
"atom_symbols": [
"C",
"C",
"C",
"C",
"O",
"C",
"N",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
... |
[
8,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1
] | [
[
-2.1953125,
-0.49462890625,
-0.77099609375
],
[
-1.4521484375,
0.14794921875,
0.2490234375
],
[
-0.052764892578125,
-0.355712890625,
0.1571044921875
],
[
1.015625,
0.437744140625,
0.00003725290298461914
],
[
2.369140625,
-0.140625,
-0.098... | {
"qm9_index": null,
"mol_id": "qm7_00910",
"sdf_name": "qm7_00910",
"atom_symbols": [
"O",
"C",
"C",
"C",
"C",
"O",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
6
],
[
1,
2
],
... |
[
6,
7,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
-2.287109375,
-0.29541015625,
0.52294921875
],
[
-0.92626953125,
-0.81494140625,
0.56884765625
],
[
-0.371337890625,
-1.142578125,
-0.734375
],
[
0.1376953125,
0.0670166015625,
0.038970947265625
],
[
-0.181884765625,
1.4453125,
-0.4904785... | {
"qm9_index": null,
"mol_id": "qm7_01627",
"sdf_name": "qm7_01627",
"atom_symbols": [
"C",
"N",
"C",
"C",
"C",
"C",
"N",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
... |
[
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
-2.470703125,
-0.107666015625,
0.00001817941665649414
],
[
-1.0673828125,
0.40234375,
0.000003159046173095703
],
[
0.00849151611328125,
-0.396240234375,
-0.0000451207160949707
],
[
1.365234375,
0.18701171875,
-0.00004380941390991211
],
[
2.419921... | {
"qm9_index": null,
"mol_id": "qm7_00967",
"sdf_name": "qm7_00967",
"atom_symbols": [
"C",
"C",
"C",
"C",
"N",
"O",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
6
],
[
0,
7
... |
[
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
2.9921875,
0.23974609375,
-0.00010609626770019531
],
[
1.6259765625,
-0.431396484375,
-0.00006181001663208008
],
[
0.499267578125,
0.607421875,
-0.0036563873291015625
],
[
-0.94384765625,
0.03631591796875,
-0.00012385845184326172
],
[
-1.20800781... | {
"qm9_index": null,
"mol_id": "qm7_06381",
"sdf_name": "qm7_06381",
"atom_symbols": [
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indice... |
[
6,
7,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
-1.9482421875,
0.00004661083221435547,
-0.3095703125
],
[
-0.52880859375,
0.000022232532501220703,
-0.64697265625
],
[
0.196044921875,
1.0439453125,
0.11083984375
],
[
1.28515625,
-0.00005620718002319336,
0.44140625
],
[
0.196044921875,
-1.04... | {
"qm9_index": null,
"mol_id": "qm7_01639",
"sdf_name": "qm7_01639",
"atom_symbols": [
"C",
"N",
"C",
"C",
"C",
"C",
"N",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
7
],
[
... |
[
6,
6,
8,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1
] | [
[
-2.23046875,
-0.236083984375,
-0.08721923828125
],
[
-0.935546875,
0.423583984375,
0.2298583984375
],
[
-0.2034912109375,
-0.1944580078125,
1.294921875
],
[
0.380126953125,
-0.27783203125,
-0.01348876953125
],
[
1.6318359375,
0.51611328125,
... | {
"qm9_index": null,
"mol_id": "qm7_04179",
"sdf_name": "qm7_04179",
"atom_symbols": [
"C",
"C",
"O",
"C",
"C",
"C",
"N",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
7
],
[
0,
... |
[
6,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
1.9970703125,
-0.91796875,
-0.301025390625
],
[
0.95947265625,
0.02288818359375,
0.3095703125
],
[
1.357421875,
1.4794921875,
0.07476806640625
],
[
-0.40380859375,
-0.2479248046875,
-0.27587890625
],
[
-1.2626953125,
-1.3515625,
0.2863769... | {
"qm9_index": null,
"mol_id": "qm7_07009",
"sdf_name": "qm7_07009",
"atom_symbols": [
"C",
"C",
"C",
"C",
"C",
"C",
"N",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
... |
[
8,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
-2.29296875,
-1.1455078125,
-0.24462890625
],
[
-1.900390625,
0.085693359375,
0.35546875
],
[
-0.76171875,
0.71728515625,
-0.445068359375
],
[
0.5078125,
-0.08892822265625,
-0.356201171875
],
[
1.67578125,
0.40673828125,
0.076171875
],
... | {
"qm9_index": null,
"mol_id": "qm7_03752",
"sdf_name": "qm7_03752",
"atom_symbols": [
"O",
"C",
"C",
"C",
"C",
"C",
"O",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
7
],
[
... |
[
6,
6,
6,
6,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
0.2486572265625,
1.560546875,
0.56689453125
],
[
0.16357421875,
0.433837890625,
-0.4580078125
],
[
1.3955078125,
-0.380859375,
-0.450439453125
],
[
2.400390625,
-1.0380859375,
-0.449951171875
],
[
-1.0703125,
-0.429931640625,
-0.173095703... | {
"qm9_index": null,
"mol_id": "qm7_01222",
"sdf_name": "qm7_01222",
"atom_symbols": [
"C",
"C",
"C",
"C",
"C",
"N",
"N",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
7
],
[
... |
[
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
-2.529296875,
0.33349609375,
-0.0080718994140625
],
[
-1.28515625,
-0.53759765625,
0.01174163818359375
],
[
0.000054776668548583984,
0.273193359375,
0.00885009765625
],
[
0.00009328126907348633,
1.5029296875,
0.0204315185546875
],
[
1.28515625,
... | {
"qm9_index": null,
"mol_id": "qm7_00744",
"sdf_name": "qm7_00744",
"atom_symbols": [
"C",
"C",
"C",
"O",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
6
... |
[
6,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
2.75,
-0.272705078125,
0.20703125
],
[
1.802734375,
0.62646484375,
-0.09539794921875
],
[
0.35888671875,
0.35791015625,
-0.3994140625
],
[
-0.172119140625,
-1.0390625,
-0.0950927734375
],
[
-1.6767578125,
-0.8369140625,
-0.020614624023437... | {
"qm9_index": null,
"mol_id": "qm7_06906",
"sdf_name": "qm7_06906",
"atom_symbols": [
"C",
"C",
"C",
"C",
"C",
"C",
"N",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
... |
[
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
-1.6416015625,
-0.80029296875,
0.50244140625
],
[
-0.9248046875,
-0.07647705078125,
-0.63037109375
],
[
0.267578125,
0.72216796875,
-0.1480712890625
],
[
0.155517578125,
2.048828125,
0.044708251953125
],
[
1.5537109375,
0.07647705078125,
... | {
"qm9_index": null,
"mol_id": "qm7_01115",
"sdf_name": "qm7_01115",
"atom_symbols": [
"C",
"C",
"C",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
6
... |
[
6,
7,
7,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
0.80810546875,
1.826171875,
0.07806396484375
],
[
0.646484375,
0.3662109375,
0.10711669921875
],
[
1.6005859375,
-0.311767578125,
-0.5859375
],
[
2.048828125,
-1.3310546875,
0.06793212890625
],
[
-0.65283203125,
-0.0113372802734375,
-0.50... | {
"qm9_index": null,
"mol_id": "qm7_01852",
"sdf_name": "qm7_01852",
"atom_symbols": [
"C",
"N",
"N",
"C",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
... |
[
6,
6,
6,
6,
7,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
-1.8193359375,
-0.99951171875,
-0.28515625
],
[
-0.98046875,
0.282470703125,
-0.218017578125
],
[
-0.9462890625,
0.794921875,
1.2265625
],
[
0.427978515625,
0.0889892578125,
-0.85302734375
],
[
1.109375,
1.3779296875,
-1.0048828125
],
... | {
"qm9_index": null,
"mol_id": "qm7_01270",
"sdf_name": "qm7_01270",
"atom_symbols": [
"C",
"C",
"C",
"C",
"N",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
... |
[
6,
8,
6,
6,
7,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
-1.642578125,
-1.3544921875,
0.060882568359375
],
[
-0.346923828125,
-0.99462890625,
0.52001953125
],
[
0.388427734375,
-0.1671142578125,
-0.410888671875
],
[
-0.2230224609375,
1.2431640625,
-0.55322265625
],
[
-0.340576171875,
1.9482421875,
... | {
"qm9_index": null,
"mol_id": "qm7_05394",
"sdf_name": "qm7_05394",
"atom_symbols": [
"C",
"O",
"C",
"C",
"N",
"C",
"O",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
... |
[
6,
6,
7,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
-1.2607421875,
-1.427734375,
0.485595703125
],
[
-0.80126953125,
-0.6435546875,
-0.73388671875
],
[
-0.07061767578125,
0.560546875,
-0.343505859375
],
[
-0.86083984375,
1.708984375,
0.06890869140625
],
[
1.2734375,
0.499267578125,
-0.0495... | {
"qm9_index": null,
"mol_id": "qm7_04704",
"sdf_name": "qm7_04704",
"atom_symbols": [
"C",
"C",
"N",
"C",
"C",
"N",
"O",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
... |
[
6,
6,
7,
6,
7,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
1.7939453125,
-0.187744140625,
-0.34619140625
],
[
0.70947265625,
0.427490234375,
0.517578125
],
[
0.11468505859375,
1.607421875,
-0.1737060546875
],
[
-1.1630859375,
1.373046875,
-0.1695556640625
],
[
-1.6845703125,
0.1964111328125,
0.31... | {
"qm9_index": null,
"mol_id": "qm7_06873",
"sdf_name": "qm7_06873",
"atom_symbols": [
"C",
"C",
"N",
"C",
"N",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
7
],
[
... |
[
6,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
2.814453125,
-0.281005859375,
-0.0124053955078125
],
[
1.654296875,
0.53662109375,
0.046783447265625
],
[
0.45751953125,
-0.2469482421875,
0.023834228515625
],
[
-0.78466796875,
0.626953125,
0.0078887939453125
],
[
-0.72998046875,
1.97265625,... | {
"qm9_index": null,
"mol_id": "qm7_03398",
"sdf_name": "qm7_03398",
"atom_symbols": [
"C",
"O",
"C",
"C",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
... |
[
8,
6,
6,
6,
7,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.291015625,
-0.290283203125,
0.38916015625
],
[
1.998046875,
-0.412353515625,
-0.1962890625
],
[
1.1181640625,
0.72119140625,
0.31201171875
],
[
-0.254150390625,
0.7548828125,
-0.360107421875
],
[
-0.99560546875,
-0.484130859375,
-0.0947... | {
"qm9_index": null,
"mol_id": "qm7_06221",
"sdf_name": "qm7_06221",
"atom_symbols": [
"O",
"C",
"C",
"C",
"N",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
... |
[
6,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1
] | [
[
-1.14453125,
-1.2548828125,
0.147216796875
],
[
-0.521484375,
0.0000019669532775878906,
-0.462890625
],
[
-1.14453125,
1.2548828125,
0.147216796875
],
[
0.91064453125,
0.0000064373016357421875,
-0.27783203125
],
[
2.091796875,
0.0000025033950... | {
"qm9_index": null,
"mol_id": "qm7_07135",
"sdf_name": "qm7_07135",
"atom_symbols": [
"C",
"C",
"C",
"C",
"C",
"C",
"N",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
7
],
[
0,
... |
[
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.365234375,
-0.1331787109375,
-0.0587158203125
],
[
1.99609375,
0.463134765625,
-0.045562744140625
],
[
0.8720703125,
-0.25732421875,
0.08111572265625
],
[
-0.443603515625,
0.339111328125,
0.090087890625
],
[
-1.5634765625,
-0.376220703125,
... | {
"qm9_index": null,
"mol_id": "qm7_02758",
"sdf_name": "qm7_02758",
"atom_symbols": [
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
... |
[
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
-2.296875,
-0.97265625,
-0.032623291015625
],
[
-1.4462890625,
0.1429443359375,
0.55908203125
],
[
-0.3876953125,
0.69482421875,
-0.416015625
],
[
0.30859375,
1.9091796875,
0.2098388671875
],
[
0.6416015625,
-0.34912109375,
-0.90185546875... | {
"qm9_index": null,
"mol_id": "qm7_03598",
"sdf_name": "qm7_03598",
"atom_symbols": [
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
... |
[
7,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.060546875,
-0.91015625,
0.335693359375
],
[
2.021484375,
-0.5546875,
-0.004718780517578125
],
[
0.71533203125,
-0.10888671875,
-0.431640625
],
[
-0.408935546875,
-0.96533203125,
0.11126708984375
],
[
-1.5888671875,
-0.0222625732421875,
... | {
"qm9_index": null,
"mol_id": "qm7_05626",
"sdf_name": "qm7_05626",
"atom_symbols": [
"N",
"C",
"C",
"C",
"C",
"O",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
1,
2
],
[
2,
... |
[
6,
6,
6,
7,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
2.15234375,
-0.84716796875,
0.06793212890625
],
[
1.37109375,
0.400634765625,
-0.323974609375
],
[
0.08441162109375,
0.6015625,
0.49853515625
],
[
-0.525390625,
1.884765625,
0.1326904296875
],
[
-0.89453125,
-0.5390625,
0.3056640625
],
... | {
"qm9_index": null,
"mol_id": "qm7_01373",
"sdf_name": "qm7_01373",
"atom_symbols": [
"C",
"C",
"C",
"N",
"C",
"C",
"N",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
... |
[
6,
7,
6,
6,
7,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
-2.298828125,
-0.62939453125,
-0.06512451171875
],
[
-0.86865234375,
-0.8974609375,
-0.1612548828125
],
[
-0.07269287109375,
0.08319091796875,
0.61962890625
],
[
1.400390625,
-0.417724609375,
0.71630859375
],
[
2.06640625,
-0.56787109375,
... | {
"qm9_index": null,
"mol_id": "qm7_05122",
"sdf_name": "qm7_05122",
"atom_symbols": [
"C",
"N",
"C",
"C",
"N",
"C",
"O",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
... |
[
6,
6,
6,
6,
6,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
0.74609375,
1.7646484375,
0.1412353515625
],
[
-0.2061767578125,
0.73046875,
-0.357666015625
],
[
0.18505859375,
-0.7314453125,
-0.49853515625
],
[
1.5009765625,
-1.1708984375,
-0.1390380859375
],
[
2.603515625,
-1.54296875,
0.16064453125... | {
"qm9_index": null,
"mol_id": "qm7_06037",
"sdf_name": "qm7_06037",
"atom_symbols": [
"C",
"C",
"C",
"C",
"C",
"N",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
7
... |
[
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.1484375,
0.07684326171875,
0.0108795166015625
],
[
1.83984375,
-0.69091796875,
-0.0245361328125
],
[
0.6337890625,
0.24267578125,
0.0124053955078125
],
[
-0.54638671875,
-0.56103515625,
-0.0118408203125
],
[
-1.767578125,
0.0728759765625,
... | {
"qm9_index": null,
"mol_id": "qm7_03091",
"sdf_name": "qm7_03091",
"atom_symbols": [
"C",
"C",
"C",
"O",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
... |
[
6,
6,
6,
7,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
-1.3154296875,
-1.4091796875,
-0.1663818359375
],
[
-0.2060546875,
-0.35498046875,
-0.28369140625
],
[
-0.59423828125,
0.95166015625,
0.436767578125
],
[
-1.806640625,
1.546875,
-0.1207275390625
],
[
1.1025390625,
-0.93310546875,
0.288085... | {
"qm9_index": null,
"mol_id": "qm7_01391",
"sdf_name": "qm7_01391",
"atom_symbols": [
"C",
"C",
"C",
"N",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
... |
[
7,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
-1.791015625,
-0.966796875,
-0.294189453125
],
[
-1.3447265625,
0.36767578125,
0.10089111328125
],
[
-0.02288818359375,
0.5439453125,
0.802734375
],
[
1.0478515625,
-0.499267578125,
0.74267578125
],
[
1.7041015625,
-0.2705078125,
-0.61621... | {
"qm9_index": null,
"mol_id": "qm7_05477",
"sdf_name": "qm7_05477",
"atom_symbols": [
"N",
"C",
"C",
"C",
"C",
"O",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
7
... |
[
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
2.970703125,
-0.18115234375,
-0.5322265625
],
[
2.046875,
0.358642578125,
0.54833984375
],
[
0.6435546875,
-0.146240234375,
0.370361328125
],
[
-0.41357421875,
0.65380859375,
0.1571044921875
],
[
-1.7919921875,
0.222412109375,
-0.01898193... | {
"qm9_index": null,
"mol_id": "qm7_03353",
"sdf_name": "qm7_03353",
"atom_symbols": [
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
... |
[
6,
6,
6,
7,
8,
6,
8,
1,
1,
1,
1,
1
] | [
[
-1.359375,
0.006256103515625,
-0.2431640625
],
[
-0.027435302734375,
0.005435943603515625,
0.476318359375
],
[
0.8095703125,
-1.13671875,
0.051849365234375
],
[
1.9267578125,
-0.8037109375,
-0.49267578125
],
[
1.986328125,
0.62451171875,
... | {
"qm9_index": null,
"mol_id": "qm7_04032",
"sdf_name": "qm7_04032",
"atom_symbols": [
"C",
"C",
"C",
"N",
"O",
"C",
"O",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
7
],
[
0,
8
],
... |
[
6,
6,
6,
7,
6,
7,
1,
1,
1,
1,
1,
1
] | [
[
-0.84228515625,
-1.16015625,
-0.01277923583984375
],
[
-0.51171875,
0.303466796875,
-0.0218505859375
],
[
0.75,
0.7607421875,
-0.10321044921875
],
[
1.9189453125,
0.043426513671875,
-0.1766357421875
],
[
-1.5869140625,
1.2431640625,
0.042... | {
"qm9_index": null,
"mol_id": "qm7_00406",
"sdf_name": "qm7_00406",
"atom_symbols": [
"C",
"C",
"C",
"N",
"C",
"N",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
6
],
[
0,
7
],
... |
[
6,
6,
6,
8,
6,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
-2.91796875,
-0.290771484375,
0.062103271484375
],
[
-1.4384765625,
-0.5263671875,
-0.2119140625
],
[
-0.6240234375,
0.76953125,
-0.12744140625
],
[
-0.66650390625,
1.2646484375,
1.21484375
],
[
0.8544921875,
0.57861328125,
-0.5341796875
... | {
"qm9_index": null,
"mol_id": "qm7_04580",
"sdf_name": "qm7_04580",
"atom_symbols": [
"C",
"C",
"C",
"O",
"C",
"N",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
... |
[
6,
8,
6,
6,
6,
7,
6,
1,
1,
1,
1,
1,
1,
1
] | [
[
-0.365478515625,
1.4560546875,
0.0552978515625
],
[
1.0302734375,
1.4345703125,
-0.31787109375
],
[
1.7275390625,
0.272705078125,
-0.1427001953125
],
[
1.1806640625,
-0.919921875,
0.11676025390625
],
[
-0.254638671875,
-1.1162109375,
0.22... | {
"qm9_index": null,
"mol_id": "qm7_03873",
"sdf_name": "qm7_03873",
"atom_symbols": [
"C",
"O",
"C",
"C",
"C",
"N",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
6
],
[
0,
... |
[
6,
6,
6,
7,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
-2.8671875,
0.09332275390625,
-0.034149169921875
],
[
-1.4833984375,
-0.465576171875,
0.03790283203125
],
[
-0.380126953125,
0.29150390625,
-0.00441741943359375
],
[
0.87548828125,
-0.2509765625,
0.06353759765625
],
[
2.025390625,
0.493652343... | {
"qm9_index": null,
"mol_id": "qm7_04483",
"sdf_name": "qm7_04483",
"atom_symbols": [
"C",
"C",
"C",
"N",
"C",
"N",
"O",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
7
],
[
... |
[
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
-0.98193359375,
-1.28515625,
0.0655517578125
],
[
-0.66748046875,
0.1856689453125,
0.055999755859375
],
[
-1.48828125,
1.07421875,
-0.53173828125
],
[
0.591796875,
0.61181640625,
0.7744140625
],
[
1.787109375,
0.2021484375,
0.021987915039... | {
"qm9_index": null,
"mol_id": "qm7_00870",
"sdf_name": "qm7_00870",
"atom_symbols": [
"C",
"C",
"C",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
6
],
[
0,
... |
[
6,
6,
8,
6,
7,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
-2.841796875,
-0.2105712890625,
-0.00704193115234375
],
[
-1.328125,
-0.30517578125,
0.0115203857421875
],
[
-0.79736328125,
1.0283203125,
-0.0055389404296875
],
[
0.5537109375,
1.130859375,
-0.000942230224609375
],
[
1.35546875,
0.1211547851... | {
"qm9_index": null,
"mol_id": "qm7_04908",
"sdf_name": "qm7_04908",
"atom_symbols": [
"C",
"C",
"O",
"C",
"N",
"N",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
7
],
[
... |
[
6,
6,
6,
7,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
-0.294677734375,
-1.6962890625,
0.00008571147918701172
],
[
0.043365478515625,
-0.2100830078125,
0.00001138448715209961
],
[
-0.7421875,
0.630859375,
-1.0419921875
],
[
-1.0224609375,
1.6435546875,
-0.00004273653030395508
],
[
-0.74169921875,
... | {
"qm9_index": null,
"mol_id": "qm7_06759",
"sdf_name": "qm7_06759",
"atom_symbols": [
"C",
"C",
"C",
"N",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
7
... |
[
7,
6,
6,
6,
7,
6,
8,
1,
1,
1,
1
] | [
[
2.03125,
0.9091796875,
0.000003874301910400391
],
[
0.8251953125,
0.459716796875,
5.960464477539062e-7
],
[
-0.43212890625,
1.224609375,
-0.0000040531158447265625
],
[
-1.3974609375,
0.296630859375,
-0.0000011920928955078125
],
[
-0.9208984375,
... | {
"qm9_index": null,
"mol_id": "qm7_05518",
"sdf_name": "qm7_05518",
"atom_symbols": [
"N",
"C",
"C",
"C",
"N",
"C",
"O",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
7
],
[
1,
2
],
[
... |
[
6,
6,
6,
6,
6,
8,
7,
1,
1,
1,
1,
1,
1,
1
] | [
[
1.9755859375,
-0.4765625,
-0.440673828125
],
[
1.3701171875,
0.358154296875,
0.414306640625
],
[
-0.09716796875,
0.412353515625,
0.59814453125
],
[
-0.9638671875,
0.7783203125,
-0.62744140625
],
[
-1.7626953125,
-0.47607421875,
-0.2259521... | {
"qm9_index": null,
"mol_id": "qm7_04235",
"sdf_name": "qm7_04235",
"atom_symbols": [
"C",
"C",
"C",
"C",
"C",
"O",
"N",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
7
],
[
0,
... |
[
8,
6,
6,
7,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
1.841796875,
0.8759765625,
0.7822265625
],
[
0.9267578125,
-0.18798828125,
0.5673828125
],
[
0.755859375,
-0.5615234375,
-0.908203125
],
[
-0.6875,
-0.255859375,
-1.1298828125
],
[
-1.3525390625,
-0.78662109375,
0.1439208984375
],
[
... | {
"qm9_index": null,
"mol_id": "qm7_06021",
"sdf_name": "qm7_06021",
"atom_symbols": [
"O",
"C",
"C",
"N",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
7
... |
[
6,
6,
6,
7,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
2.234375,
0.1187744140625,
0.348388671875
],
[
0.9931640625,
0.0584716796875,
-0.5185546875
],
[
-0.055633544921875,
-1.0283203125,
-0.1866455078125
],
[
-0.90966796875,
0.04473876953125,
0.3359375
],
[
-2.34375,
0.07659912109375,
0.24060... | {
"qm9_index": null,
"mol_id": "qm7_03991",
"sdf_name": "qm7_03991",
"atom_symbols": [
"C",
"C",
"C",
"N",
"C",
"C",
"O",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
7
... |
[
6,
7,
6,
6,
7,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
-2.044921875,
-1.0712890625,
0.0021648406982421875
],
[
-0.60107421875,
-0.8984375,
0.0016021728515625
],
[
-0.10858154296875,
0.30126953125,
-0.0006532669067382812
],
[
-0.9892578125,
1.541015625,
-0.0021877288818359375
],
[
1.2568359375,
0.... | {
"qm9_index": null,
"mol_id": "qm7_01797",
"sdf_name": "qm7_01797",
"atom_symbols": [
"C",
"N",
"C",
"C",
"N",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
... |
[
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
-0.362060546875,
-1.357421875,
0.149658203125
],
[
-0.1688232421875,
0.0986328125,
-0.261962890625
],
[
-1.43359375,
0.90673828125,
0.0024547576904296875
],
[
0.8837890625,
0.68701171875,
0.52490234375
],
[
2.146484375,
0.484375,
0.073730... | {
"qm9_index": null,
"mol_id": "qm7_00761",
"sdf_name": "qm7_00761",
"atom_symbols": [
"C",
"C",
"C",
"O",
"C",
"O",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
6
],
[
0,
... |
[
6,
6,
6,
6,
7,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
-2.373046875,
-0.380615234375,
-0.08892822265625
],
[
-0.908203125,
-0.78955078125,
-0.158447265625
],
[
0.027252197265625,
0.1572265625,
0.62353515625
],
[
1.4599609375,
-0.4169921875,
0.69970703125
],
[
2.1171875,
-0.52001953125,
-0.604... | {
"qm9_index": null,
"mol_id": "qm7_04375",
"sdf_name": "qm7_04375",
"atom_symbols": [
"C",
"C",
"C",
"C",
"N",
"C",
"O",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
... |
[
6,
8,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
-2.900390625,
-0.411376953125,
-0.0027713775634765625
],
[
-2.443359375,
0.9365234375,
-0.0031642913818359375
],
[
-1.0888671875,
1.130859375,
0.0015621185302734375
],
[
-0.10345458984375,
0.226806640625,
0.0057525634765625
],
[
1.216796875,
... | {
"qm9_index": null,
"mol_id": "qm7_03457",
"sdf_name": "qm7_03457",
"atom_symbols": [
"C",
"O",
"C",
"C",
"O",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
7
],
[
... |
[
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
-3.1484375,
-0.802734375,
0.0228729248046875
],
[
-2.048828125,
0.14794921875,
0.363525390625
],
[
-1.0029296875,
0.403564453125,
-0.440185546875
],
[
0.1104736328125,
1.35546875,
-0.10809326171875
],
[
1.3642578125,
0.64306640625,
-0.034... | {
"qm9_index": null,
"mol_id": "qm7_02632",
"sdf_name": "qm7_02632",
"atom_symbols": [
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
... |
[
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
-2.021484375,
0.088623046875,
0.4287109375
],
[
-0.7802734375,
0.05487060546875,
-0.4677734375
],
[
0.0227203369140625,
-1.2529296875,
-0.2327880859375
],
[
1.482421875,
-1.078125,
0.08404541015625
],
[
2.064453125,
0.12249755859375,
0.20... | {
"qm9_index": null,
"mol_id": "qm7_01498",
"sdf_name": "qm7_01498",
"atom_symbols": [
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
... |
[
6,
6,
7,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
-2.06640625,
1.0576171875,
0.10101318359375
],
[
-1.548828125,
-0.3349609375,
0.4521484375
],
[
-2.10546875,
-1.3251953125,
-0.466552734375
],
[
-0.1072998046875,
-0.3818359375,
0.391845703125
],
[
1.0810546875,
-0.420166015625,
0.3422851... | {
"qm9_index": null,
"mol_id": "qm7_01541",
"sdf_name": "qm7_01541",
"atom_symbols": [
"C",
"C",
"N",
"C",
"C",
"C",
"N",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
... |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
-1.734375,
-0.000020563602447509766,
0.6318359375
],
[
-0.7373046875,
0.00017189979553222656,
-0.5322265625
],
[
0.15625,
1.23828125,
-0.476806640625
],
[
1.0322265625,
1.1796875,
0.64306640625
],
[
1.826171875,
-0.0002269744873046875,
0.... | {
"qm9_index": null,
"mol_id": "qm7_02500",
"sdf_name": "qm7_02500",
"atom_symbols": [
"C",
"C",
"C",
"O",
"C",
"O",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
... |
[
8,
7,
6,
6,
6,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
2.482421875,
-0.13330078125,
0.369384765625
],
[
1.1953125,
0.0252685546875,
-0.142578125
],
[
0.28515625,
-1.0390625,
0.2354736328125
],
[
-1.0732421875,
-0.70068359375,
-0.35498046875
],
[
-1.517578125,
0.671875,
0.142822265625
],
[... | {
"qm9_index": null,
"mol_id": "qm7_06327",
"sdf_name": "qm7_06327",
"atom_symbols": [
"O",
"N",
"C",
"C",
"C",
"N",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
7
],
[
... |
[
6,
6,
6,
6,
7,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | [
[
2.00390625,
0.004062652587890625,
0.001323699951171875
],
[
0.50634765625,
0.00788116455078125,
-0.006443023681640625
],
[
-0.2149658203125,
1.2021484375,
-0.0017604827880859375
],
[
-1.6005859375,
1.1416015625,
-0.0005297660827636719
],
[
-2.304... | {
"qm9_index": null,
"mol_id": "qm7_06542",
"sdf_name": "qm7_06542",
"atom_symbols": [
"C",
"C",
"C",
"C",
"N",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
7
],
[
0,
... |
[
6,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
2.7421875,
0.061553955078125,
0.0015869140625
],
[
1.5908203125,
0.77978515625,
0.422607421875
],
[
0.401123046875,
0.348876953125,
-0.2216796875
],
[
-0.09161376953125,
-1.0087890625,
0.265869140625
],
[
-1.5576171875,
-1.015625,
-0.1367... | {
"qm9_index": null,
"mol_id": "qm7_03316",
"sdf_name": "qm7_03316",
"atom_symbols": [
"C",
"O",
"C",
"C",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
... |
[
6,
6,
6,
6,
7,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
0.85595703125,
1.57421875,
-0.0401611328125
],
[
0.86572265625,
0.07562255859375,
0.08770751953125
],
[
-0.2252197265625,
-0.68896484375,
0.287353515625
],
[
-1.638671875,
-0.2476806640625,
0.477783203125
],
[
-2.46875,
-0.8056640625,
-0.... | {
"qm9_index": null,
"mol_id": "qm7_01266",
"sdf_name": "qm7_01266",
"atom_symbols": [
"C",
"C",
"C",
"C",
"N",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
7
... |
[
6,
8,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
-2.095703125,
-0.8740234375,
0.1719970703125
],
[
-0.69970703125,
-0.7998046875,
0.429931640625
],
[
0.015838623046875,
-0.2626953125,
-0.6796875
],
[
-0.259521484375,
1.119140625,
-0.908203125
],
[
0.0017614364624023438,
1.951171875,
0.2... | {
"qm9_index": null,
"mol_id": "qm7_03478",
"sdf_name": "qm7_03478",
"atom_symbols": [
"C",
"O",
"C",
"O",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
... |
[
6,
6,
6,
8,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
-0.88623046875,
-1.2998046875,
0.5146484375
],
[
-0.2880859375,
0.08538818359375,
0.297119140625
],
[
-1.2705078125,
1.0166015625,
-0.408447265625
],
[
0.00981903076171875,
0.63525390625,
1.5869140625
],
[
1.0361328125,
-0.0265655517578125,
... | {
"qm9_index": null,
"mol_id": "qm7_04587",
"sdf_name": "qm7_04587",
"atom_symbols": [
"C",
"C",
"C",
"O",
"C",
"N",
"N",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
... |
[
6,
6,
7,
6,
7,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
1.78125,
0.46923828125,
1.0712890625
],
[
1.3095703125,
0.144775390625,
-0.346923828125
],
[
2.34765625,
-0.63818359375,
-1.037109375
],
[
-0.036376953125,
-0.63134765625,
-0.354248046875
],
[
-1.162109375,
0.048553466796875,
0.3229980468... | {
"qm9_index": null,
"mol_id": "qm7_01569",
"sdf_name": "qm7_01569",
"atom_symbols": [
"C",
"C",
"N",
"C",
"N",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
... |
[
6,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
1.939453125,
-0.75390625,
-0.25439453125
],
[
0.66845703125,
-0.1348876953125,
0.2471923828125
],
[
0.6708984375,
1.3291015625,
0.59814453125
],
[
-0.08062744140625,
0.84814453125,
-0.61328125
],
[
-1.53515625,
0.51025390625,
-0.517578125... | {
"qm9_index": null,
"mol_id": "qm7_05060",
"sdf_name": "qm7_05060",
"atom_symbols": [
"C",
"C",
"C",
"C",
"C",
"C",
"N",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
... |
[
6,
6,
8,
6,
7,
6,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
-2.126953125,
0.295654296875,
0.198486328125
],
[
-0.841796875,
-0.471923828125,
0.354736328125
],
[
-0.67333984375,
-1.259765625,
1.2890625
],
[
0.193603515625,
-0.296142578125,
-0.74951171875
],
[
1.521484375,
-0.496337890625,
-0.204589... | {
"qm9_index": null,
"mol_id": "qm7_04897",
"sdf_name": "qm7_04897",
"atom_symbols": [
"C",
"C",
"O",
"C",
"N",
"C",
"O",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
7
],
[
0,
... |
[
6,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1
] | [
[
2.404296875,
0.114501953125,
0.256103515625
],
[
1.2314453125,
-0.53173828125,
0.278076171875
],
[
0.1304931640625,
-0.326416015625,
-0.72509765625
],
[
-1.123046875,
0.2137451171875,
-0.08441162109375
],
[
-2.16015625,
-0.58154296875,
0.... | {
"qm9_index": null,
"mol_id": "qm7_07073",
"sdf_name": "qm7_07073",
"atom_symbols": [
"C",
"C",
"C",
"C",
"C",
"C",
"N",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
7
],
[
0,
... |
[
6,
6,
8,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1
] | [
[
-1.705078125,
-0.191162109375,
0.339111328125
],
[
-0.48876953125,
-0.061187744140625,
-0.56298828125
],
[
0.31298828125,
-1.240234375,
-0.450439453125
],
[
1.556640625,
-0.90087890625,
-0.01401519775390625
],
[
2.4765625,
-1.6689453125,
... | {
"qm9_index": null,
"mol_id": "qm7_02580",
"sdf_name": "qm7_02580",
"atom_symbols": [
"C",
"C",
"O",
"C",
"O",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
7
],
[
0,
8
... |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
-1.580078125,
-0.81884765625,
-0.00009775161743164062
],
[
-1.009765625,
0.556640625,
-0.00037384033203125
],
[
0.2451171875,
0.91015625,
0.7529296875
],
[
1.126953125,
-0.149658203125,
1.17578125
],
[
1.7734375,
-0.66064453125,
0.0002679... | {
"qm9_index": null,
"mol_id": "qm7_02261",
"sdf_name": "qm7_02261",
"atom_symbols": [
"C",
"C",
"C",
"O",
"C",
"O",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
7
],
[
... |
[
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
2.28125,
-0.2252197265625,
-0.00803375244140625
],
[
0.837890625,
0.1317138671875,
-0.09637451171875
],
[
0.30908203125,
1.3505859375,
0.124755859375
],
[
-1.189453125,
1.296875,
-0.026947021484375
],
[
-1.4970703125,
-0.1492919921875,
-0... | {
"qm9_index": null,
"mol_id": "qm7_07075",
"sdf_name": "qm7_07075",
"atom_symbols": [
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
],
"bond_indices": [
[
0,
1
],
[
0,
... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.