key stringlengths 21 26 | shard int32 0 11 | n_conformers int32 1 19 | offset int64 0 632k | mol_blocks listlengths 1 19 | torsion_deg listlengths 1 19 |
|---|---|---|---|---|---|
0-R0B0G12_16-R10B3G0_1_23 | 0 | 11 | 0 | [
"\n RDKit 3D\n\n 30 34 0 0 0 0 0 0 0 0999 V2000\n -0.4012 -0.2275 -0.6481 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.7896 -0.5950 -1.2480 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.4803 -1.0164 -2.6134 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0955 -1.4259 -2.6917 C ... | [
-31.59762191772461,
16.682262420654297,
72.0993881225586,
88.89482116699219,
111.03246307373047,
132.59603881835938,
-152.86293029785156,
-125.69648742675781,
-98.29922485351562,
-74.05813598632812,
-33.926185607910156
] |
0-R0B0G12_16-R8B0G15_1_23 | 0 | 5 | 11 | [
"\n RDKit 3D\n\n 59 65 0 0 0 0 0 0 0 0999 V2000\n 4.6046 -0.2422 -0.5890 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.0701 -0.2818 -0.6252 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.6764 -1.0160 -1.8299 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6325 -0.5301 -2.8194 C ... | [
-22.534337997436523,
-7.267126083374023,
-90.78437042236328,
-65.92357635498047,
-56.383663177490234
] |
0-R0B0G12_27-R10B5G0_1_23 | 0 | 10 | 16 | [
"\n RDKit 3D\n\n 30 34 0 0 0 0 0 0 0 0999 V2000\n -0.0185 -1.3939 1.2829 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.4645 -1.2987 1.7329 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.7675 -2.7138 1.7854 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1480 -3.3809 0.6480 C ... | [
12.401802062988281,
33.388526916503906,
58.523990631103516,
93.5904541015625,
148.49566650390625,
-177.76280212402344,
-148.07003784179688,
-120.0799789428711,
-89.42745208740234,
-74.00180053710938
] |
0-R0B0G12_27-R14B5G0_1_23 | 0 | 7 | 26 | [
"\n RDKit 3D\n\n 31 35 0 0 0 0 0 0 0 0999 V2000\n -0.2178 -1.0642 -0.3758 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.2193 -1.6023 -0.6415 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.8854 -2.9855 -0.9757 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2830 -3.4518 -0.2379 C ... | [
-20.374021530151367,
17.837465286254883,
-164.1177215576172,
-123.16661071777344,
-101.74549865722656,
-49.74189758300781,
-33.82954406738281
] |
0-R0B0G12_38-R10B1G0_1_26 | 0 | 12 | 33 | [
"\n RDKit 3D\n\n 31 35 0 0 0 0 0 0 0 0999 V2000\n -0.1278 -0.7222 -0.0211 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.3697 -1.4048 -0.6303 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.4929 -2.6963 0.0362 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3740 -2.8901 0.9430 C ... | [
-153.4995880126953,
-134.61538696289062,
-106.78508758544922,
-94.5072250366211,
-66.14857482910156,
-25.238964080810547,
0.5090401768684387,
37.93964385986328,
50.11667251586914,
84.3074722290039,
131.02076721191406,
167.95458984375
] |
0-R0B0G12_38-R3B1G0_1_26 | 0 | 9 | 45 | [
"\n RDKit 3D\n\n 35 40 0 0 0 0 0 0 0 0999 V2000\n -0.8574 0.6769 -0.0380 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.5836 0.8476 -0.5618 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.6967 2.2434 -0.9851 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5335 2.9728 -0.7418 C ... | [
-105.42481231689453,
-96.16425323486328,
-71.87552642822266,
-54.51490020751953,
-17.2584285736084,
20.363258361816406,
55.456844329833984,
64.51250457763672,
87.95951843261719
] |
0-R0B0G4_16-R0B0G4_1_23 | 0 | 9 | 54 | ["\n RDKit 3D\n\n 42 49 0 0 0 0 0 0 0 0999 V2000\n -2.3959 -1.1482 0.267(...TRUNCATED) | [44.068687438964844,64.15288543701172,76.80765533447266,112.90180969238281,137.34571838378906,-174.8(...TRUNCATED) |
0-R0B0G4_16-R12B0G0_1_23 | 0 | 12 | 63 | ["\n RDKit 3D\n\n 30 34 0 0 0 0 0 0 0 0999 V2000\n 0.4137 -1.3842 0.644(...TRUNCATED) | [-21.93715476989746,8.444560050964355,55.74537658691406,78.3367691040039,101.32418060302734,130.9413(...TRUNCATED) |
0-R0B0G4_16-R2B3G6_1_23 | 0 | 6 | 75 | ["\n RDKit 3D\n\n 38 44 0 0 0 0 0 0 0 0999 V2000\n 1.1033 0.2749 -0.334(...TRUNCATED) | [36.7988395690918,60.35877227783203,81.7259292602539,35.321434020996094,-58.68461227416992,-38.28172(...TRUNCATED) |
0-R0B0G4_16-R5B3G8_1_23 | 0 | 7 | 81 | ["\n RDKit 3D\n\n 45 51 0 0 0 0 0 0 0 0999 V2000\n 1.5616 1.1043 -0.479(...TRUNCATED) | [-25.238815307617188,172.09432983398438,-171.56239318847656,-143.0192413330078,-99.73603057861328,-5(...TRUNCATED) |
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