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-R0B1G12_33-R8B2G15_0_22 | 0 | 7 | 559 | [
"\n RDKit 3D\n\n 60 66 0 0 0 0 0 0 0 0999 V2000\n 3.1908 0.1768 0.2470 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.0223 0.6942 -0.9585 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.2918 2.0696 -0.6441 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3014 2.3312 0.7776 C ... | [
75.58152770996094,
104.80825805664062,
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34.521629333496094,
55.060752868652344
] |
0-R0B1G12_34-R13B2G3_0_20 | 0 | 9 | 566 | [
"\n RDKit 3D\n\n 29 33 0 0 0 0 0 0 0 0999 V2000\n -1.6291 -0.0529 -0.6017 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.1078 -0.0191 -0.3110 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.4910 0.8718 -1.3236 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5634 1.3334 -2.2086 C ... | [
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95.29851531982422,
136.50547790527344,
179.76828002929688
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0-R0B1G12_34-R17B1G0_0_23 | 0 | 6 | 575 | [
"\n RDKit 3D\n\n 32 36 0 0 0 0 0 0 0 0999 V2000\n -1.7805 -1.4451 -1.2215 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.2798 -1.1456 -0.9091 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.3926 -2.4586 -0.9861 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5892 -3.5131 -1.1770 C ... | [
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0-R0B1G12_34-R18B1G0_0_23 | 0 | 4 | 581 | [
"\n RDKit 3D\n\n 31 35 0 0 0 0 0 0 0 0999 V2000\n -1.2053 0.5840 -0.4713 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.9959 -0.9333 -0.6969 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.4354 -1.0563 -2.0236 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9763 -0.0127 -2.8659 C ... | [
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19.492250442504883,
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0-R0B1G12_34-R7B2G14_0_20 | 0 | 9 | 585 | [
"\n RDKit 3D\n\n 54 60 0 0 0 0 0 0 0 0999 V2000\n 1.5201 0.3290 1.3380 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.7408 -0.4073 0.7196 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.7049 -0.4321 1.8181 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6488 0.9007 2.3874 C ... | [
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30.592206954956055,
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125.28145599365234,
146.44171142578125,
165.0906982421875
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0-R0B1G12_35-R0B1G12_0_19 | 0 | 2 | 594 | [
"\n RDKit 3D\n\n 39 46 0 0 0 0 0 0 0 0999 V2000\n 0.2397 -1.1875 1.3929 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.8722 -0.2709 0.7744 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.3207 0.5051 1.9296 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4930 -0.4760 2.9856 C ... | [
-41.218448638916016,
-48.84577560424805
] |
0-R0B1G12_35-R0B2G4_0_22 | 0 | 7 | 596 | [
"\n RDKit 3D\n\n 43 50 0 0 0 0 0 0 0 0999 V2000\n 0.3878 -1.8127 -0.7938 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.8785 -2.2763 -0.5732 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.5539 -2.1783 -1.8634 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5146 -2.3291 -2.8679 C ... | [
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2.4208805561065674,
22.231460571289062,
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0-R0B1G12_35-R0B2G6_0_19 | 0 | 3 | 603 | [
"\n RDKit 3D\n\n 39 46 0 0 0 0 0 0 0 0999 V2000\n 0.5511 0.9470 -0.1574 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.0434 1.0373 0.3260 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.9984 2.0875 1.3585 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1736 3.1309 0.7836 C ... | [
66.51531219482422,
37.991233825683594,
45.94591522216797
] |
0-R0B1G12_35-R10B0G0_0_22 | 0 | 6 | 606 | [
"\n RDKit 3D\n\n 31 35 0 0 0 0 0 0 0 0999 V2000\n -1.6015 -0.9997 1.0130 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.1176 -0.5771 0.8561 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.5418 -0.9256 2.1272 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4721 -0.7075 3.1424 C ... | [
139.74322509765625,
169.05410766601562,
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44.402034759521484,
67.2408447265625,
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0-R0B1G12_35-R8B2G15_0_22 | 0 | 3 | 612 | [
"\n RDKit 3D\n\n 60 66 0 0 0 0 0 0 0 0999 V2000\n 1.7934 -1.3925 1.2250 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.2349 -1.4253 0.6592 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.2540 -2.5339 -0.3115 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2154 -3.4695 0.0767 C ... | [
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0-R0B1G12_35-R9B2G0_0_22 | 0 | 6 | 615 | [
"\n RDKit 3D\n\n 32 36 0 0 0 0 0 0 0 0999 V2000\n -1.7978 -0.6079 -1.0233 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.2637 -0.6461 -1.1647 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.1122 -1.5410 -2.3073 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0884 -2.6095 -2.2452 C ... | [
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0-R0B1G12_36-R0B2G4_0_20 | 0 | 4 | 621 | [
"\n RDKit 3D\n\n 39 46 0 0 0 0 0 0 0 0999 V2000\n -0.1201 -2.0105 0.2635 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.5839 -1.4934 0.1655 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.3356 -2.2202 1.1798 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8234 -3.5703 1.0695 C ... | [
98.00408172607422,
27.87946319580078,
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33.43193054199219
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0-R0B1G12_36-R12B2G0_0_20 | 0 | 8 | 625 | [
"\n RDKit 3D\n\n 27 31 0 0 0 0 0 0 0 0999 V2000\n -1.4880 1.3863 1.1802 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.5402 1.2738 -0.0799 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.1940 2.0352 -1.1350 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1148 2.9931 -0.5308 C ... | [
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0-R0B1G12_36-R16B1G0_0_23 | 0 | 7 | 633 | [
"\n RDKit 3D\n\n 31 35 0 0 0 0 0 0 0 0999 V2000\n -2.1034 0.6403 0.9047 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.8086 0.6012 -0.0232 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.1027 1.8406 0.3115 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4745 2.1571 1.6817 C ... | [
51.153282165527344,
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68.8594970703125,
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154.10508728027344,
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0-R0B1G12_36-R3B3G0_0_20 | 0 | 12 | 640 | [
"\n RDKit 3D\n\n 31 36 0 0 0 0 0 0 0 0999 V2000\n 0.8629 -1.4415 0.3741 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.6332 -0.9868 0.6209 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.3668 -2.2338 0.4534 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8148 -2.8315 -0.7441 C ... | [
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17.33562469482422,
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0-R0B1G12_36-R9B3G0_0_20 | 0 | 12 | 652 | [
"\n RDKit 3D\n\n 28 32 0 0 0 0 0 0 0 0999 V2000\n 1.8313 -1.0945 -0.2493 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.5204 -1.0686 0.5966 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.7847 -1.8378 1.8229 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2217 -2.0279 1.9074 C ... | [
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0-R0B1G12_37-R12B2G0_0_20 | 0 | 11 | 664 | [
"\n RDKit 3D\n\n 27 31 0 0 0 0 0 0 0 0999 V2000\n -1.6678 -0.4959 0.5246 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.9381 -1.3175 -0.5559 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.9234 -2.3065 -0.9522 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9038 -2.5011 0.1078 C ... | [
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0-R0B1G12_37-R14B3G0_0_20 | 0 | 11 | 675 | [
"\n RDKit 3D\n\n 28 32 0 0 0 0 0 0 0 0999 V2000\n -1.2673 0.6375 -2.0874 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.2047 0.2034 -1.8588 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.8031 1.3877 -1.2473 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2051 2.5440 -1.9067 C ... | [
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130.56129455566406,
148.73777770996094,
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0-R0B1G12_37-R2B1G4_0_23 | 0 | 6 | 686 | [
"\n RDKit 3D\n\n 39 45 0 0 0 0 0 0 0 0999 V2000\n 0.2055 -2.3347 0.8225 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.3725 -1.5961 -0.4140 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.0237 -2.5339 -1.4714 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0281 -3.9029 -0.9834 C ... | [
148.80084228515625,
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0-R0B1G12_38-R10B2G0_0_24 | 0 | 13 | 692 | [
"\n RDKit 3D\n\n 27 31 0 0 0 0 0 0 0 0999 V2000\n -1.7657 1.2614 0.0405 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.4540 0.4481 0.0366 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.1997 0.2033 1.4603 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4597 1.4937 2.0807 C ... | [
55.03740310668945,
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1.326988697052002,
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0-R0B1G12_38-R15B2G2_0_24 | 0 | 13 | 705 | [
"\n RDKit 3D\n\n 28 32 0 0 0 0 0 0 0 0999 V2000\n 0.8720 1.4738 0.3031 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.0781 1.0036 -0.8133 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.5951 1.4444 -2.0311 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5118 2.5434 -1.7358 C ... | [
49.73371505737305,
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0-R0B1G12_38-R5B2G8_0_24 | 0 | 12 | 718 | [
"\n RDKit 3D\n\n 42 48 0 0 0 0 0 0 0 0999 V2000\n 1.9263 1.0074 -1.0390 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.6687 0.4772 0.2175 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.2268 1.6671 0.8542 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5430 2.8378 0.3354 C ... | [
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0-R0B1G12_39-R11B2G0_0_20 | 0 | 10 | 730 | [
"\n RDKit 3D\n\n 29 33 0 0 0 0 0 0 0 0999 V2000\n 0.9865 -0.5597 -0.6002 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.0819 -1.8037 -0.8016 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.8267 -2.6426 -1.7302 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5360 -1.7492 -2.6429 C ... | [
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0-R0B1G12_39-R15B1G2_0_23 | 0 | 8 | 740 | [
"\n RDKit 3D\n\n 32 36 0 0 0 0 0 0 0 0999 V2000\n -1.2588 -0.9987 0.7867 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.0382 -0.1707 0.9573 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.2622 0.7001 2.1031 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3117 0.1032 2.9242 C ... | [
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4.800822734832764,
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0-R0B1G12_39-R15B4G2_0_20 | 0 | 14 | 748 | [
"\n RDKit 3D\n\n 28 32 0 0 0 0 0 0 0 0999 V2000\n 1.2935 -1.3472 -0.1204 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.0008 -0.5166 -0.0745 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.0885 -0.0719 -1.4642 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1744 -1.2385 -2.2818 C ... | [
5.4666595458984375,
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0-R0B1G12_39-R3B2G0_0_20 | 0 | 9 | 762 | [
"\n RDKit 3D\n\n 31 36 0 0 0 0 0 0 0 0999 V2000\n -1.4788 0.5346 0.5560 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.0556 0.4989 0.7954 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.1828 -0.1494 2.1006 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7815 -1.2373 2.0499 C ... | [
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0-R0B1G12_39-R5B1G8_0_23 | 0 | 8 | 771 | [
"\n RDKit 3D\n\n 46 52 0 0 0 0 0 0 0 0999 V2000\n 0.5551 -2.7341 0.7858 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.9237 -2.7506 0.0569 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.5700 -2.3188 -1.2821 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2948 -2.9647 -1.6067 C ... | [
156.76699829101562,
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0-R0B1G12_39-R7B1G14_0_23 | 0 | 6 | 779 | [
"\n RDKit 3D\n\n 58 64 0 0 0 0 0 0 0 0999 V2000\n 1.8439 -2.0765 -2.2252 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.8929 -1.7093 -1.1619 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.9724 -2.6292 -1.5416 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0587 -2.6820 -2.9928 C ... | [
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] |
0-R0B1G12_4-R16B3G0_0_19 | 0 | 4 | 785 | [
"\n RDKit 3D\n\n 26 30 0 0 0 0 0 0 0 0999 V2000\n -2.2064 -0.5516 -0.6284 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.9817 -1.4845 -0.4368 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.5883 -1.6503 -1.8287 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8186 -1.9301 -2.5654 C ... | [
34.55466079711914,
49.26142883300781,
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0-R0B1G12_4-R3B1G0_0_19 | 0 | 3 | 789 | [
"\n RDKit 3D\n\n 30 35 0 0 0 0 0 0 0 0999 V2000\n -1.3873 -0.8075 0.5999 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.0467 -0.4534 -0.1494 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.4413 -1.7933 -0.4670 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7300 -2.5164 -0.9556 C ... | [
-17.103994369506836,
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34.21638107299805
] |
0-R0B1G12_4-R5B3G8_0_22 | 0 | 8 | 792 | [
"\n RDKit 3D\n\n 45 51 0 0 0 0 0 0 0 0999 V2000\n 1.4782 -1.7072 -0.4782 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.6529 -1.0499 0.3500 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.3940 -2.2451 0.7547 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4172 -3.2858 1.0795 C ... | [
20.55516242980957,
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177.1509246826172,
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0-R0B1G12_4-R6B1G10_0_19 | 0 | 2 | 800 | [
"\n RDKit 3D\n\n 45 51 0 0 0 0 0 0 0 0999 V2000\n 1.3104 0.7754 -0.2832 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.8552 0.8943 -0.3069 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.1040 2.1097 0.4763 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2054 1.9892 1.6173 C ... | [
35.20082092285156,
33.37583541870117
] |
0-R0B1G12_4-R7B3G14_0_19 | 0 | 6 | 802 | [
"\n RDKit 3D\n\n 53 59 0 0 0 0 0 0 0 0999 V2000\n 3.0143 -1.0561 -1.5428 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.8785 0.1997 -1.2748 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.1148 1.2263 -2.0044 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4145 0.6536 -3.1478 C ... | [
137.37823486328125,
163.85321044921875,
175.89212036132812,
93.27497863769531,
110.9377670288086,
122.30833435058594
] |
0-R0B1G12_4-R8B3G15_0_22 | 0 | 8 | 808 | [
"\n RDKit 3D\n\n 59 65 0 0 0 0 0 0 0 0999 V2000\n 3.3553 0.5480 1.5837 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.0476 -0.7767 1.1248 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.8992 -1.1897 2.2174 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5819 -0.4277 3.4098 C ... | [
142.85543823242188,
159.74761962890625,
166.21896362304688,
-170.52993774414062,
-137.90113830566406,
-97.25597381591797,
-74.83187103271484,
-55.215789794921875
] |
0-R0B1G12_4-R8B4G15_0_19 | 0 | 5 | 816 | [
"\n RDKit 3D\n\n 55 61 0 0 0 0 0 0 0 0999 V2000\n 2.5033 -0.2516 -0.1864 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.9534 0.1585 -0.5204 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.7399 -1.0139 -0.1126 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1842 -1.3629 1.1859 C ... | [
9.482048988342285,
3.5629260540008545,
6.13143253326416,
-61.82033157348633,
-77.29685974121094
] |
0-R0B1G12_5-R15B0G2_0_22 | 0 | 6 | 821 | [
"\n RDKit 3D\n\n 31 35 0 0 0 0 0 0 0 0999 V2000\n -1.2874 -1.6409 -0.6520 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.0610 -0.8974 -0.8637 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.7419 -1.6996 -1.8828 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4503 -3.0884 -1.5503 C ... | [
-80.80656433105469,
-40.61400604248047,
-4.996029376983643,
31.81426429748535,
50.48257064819336,
74.23889923095703
] |
0-R0B1G12_5-R1B1G1_0_19 | 0 | 3 | 827 | [
"\n RDKit 3D\n\n 28 32 0 0 0 0 0 0 0 0999 V2000\n -1.3453 1.0226 0.7548 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.0593 0.8228 0.1700 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.4797 2.1853 -0.1414 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1155 2.9735 1.0225 C ... | [
-50.51359176635742,
-40.90520095825195,
64.19439697265625
] |
0-R0B1G12_5-R3B2G0_0_19 | 0 | 3 | 830 | [
"\n RDKit 3D\n\n 30 35 0 0 0 0 0 0 0 0999 V2000\n 0.4573 -1.6111 -1.0243 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.8651 -2.1941 -0.4776 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.6502 -2.2520 -1.7013 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7978 -2.8708 -2.7025 C ... | [
176.79705810546875,
-83.0236587524414,
175.90646362304688
] |
0-R0B1G12_5-R8B2G15_0_19 | 0 | 3 | 833 | [
"\n RDKit 3D\n\n 55 61 0 0 0 0 0 0 0 0999 V2000\n 3.0906 -0.6593 3.2505 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.9359 -0.0856 2.0900 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.6218 1.0910 2.6181 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0022 0.6999 3.9626 C ... | [
-175.92123413085938,
74.84136199951172,
-175.50732421875
] |
0-R0B1G12_6-R0B2G4_0_19 | 0 | 2 | 836 | [
"\n RDKit 3D\n\n 38 45 0 0 0 0 0 0 0 0999 V2000\n 1.0805 -2.7205 -0.4318 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.3994 -1.9318 -0.1772 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.2143 -2.8872 0.5831 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2933 -3.4996 1.5283 C ... | [
54.12363815307617,
38.9871711730957
] |
0-R0B1G12_6-R17B2G2_0_19 | 0 | 4 | 838 | [
"\n RDKit 3D\n\n 27 31 0 0 0 0 0 0 0 0999 V2000\n -1.4293 -1.5525 0.3688 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.5455 -1.8529 1.6220 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.3309 -3.3039 1.5334 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1399 -3.5922 0.1203 C ... | [
99.11549377441406,
140.28448486328125,
152.4273681640625,
164.68202209472656
] |
0-R0B1G12_7-R10B1G0_0_19 | 0 | 3 | 842 | [
"\n RDKit 3D\n\n 26 30 0 0 0 0 0 0 0 0999 V2000\n 1.9909 -1.0814 0.6405 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.9273 -1.9832 -0.1038 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.6554 -3.0881 -0.7100 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6923 -3.3859 0.2595 C ... | [
172.1392364501953,
75.28777313232422,
80.0324935913086
] |
0-R0B1G12_7-R16B0G0_0_22 | 0 | 13 | 845 | [
"\n RDKit 3D\n\n 30 34 0 0 0 0 0 0 0 0999 V2000\n 1.9128 0.2597 1.1064 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.7065 -0.5526 0.6077 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.1282 -1.9325 0.6958 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2013 -2.1428 1.6376 C ... | [
162.02252197265625,
-30.60346221923828,
-21.32839584350586,
12.966415405273438,
53.632564544677734,
63.60340118408203,
-18.94137954711914,
142.5399169921875,
170.5438232421875,
-179.01795959472656,
-148.86166381835938,
-139.15744018554688,
-118.51361083984375
] |
0-R0B1G12_7-R5B1G8_0_19 | 0 | 6 | 858 | [
"\n RDKit 3D\n\n 41 47 0 0 0 0 0 0 0 0999 V2000\n 1.0174 -0.5951 2.9223 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.7181 -0.1354 1.6267 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.2374 1.2011 1.9125 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7543 1.0911 3.2643 C ... | [
65.52664947509766,
73.3162841796875,
179.6866912841797,
45.56453323364258,
167.70343017578125,
176.9611053466797
] |
0-R0B1G12_7-R6B3G10_0_19 | 0 | 4 | 864 | [
"\n RDKit 3D\n\n 45 51 0 0 0 0 0 0 0 0999 V2000\n 2.3045 0.6428 0.0249 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.9008 1.5731 -1.0322 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.4147 0.9148 -2.2469 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7252 -0.4973 -2.0876 C ... | [
178.3096923828125,
176.39382934570312,
173.781982421875,
175.49700927734375
] |
0-R0B1G12_7-R8B0G15_0_22 | 0 | 5 | 868 | [
"\n RDKit 3D\n\n 59 65 0 0 0 0 0 0 0 0999 V2000\n 2.4448 -1.2106 -0.5221 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.2324 -0.9198 0.7743 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.5451 -1.5939 1.8574 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3905 -2.2986 1.3477 C ... | [
142.84901428222656,
175.5569610595703,
-173.4532012939453,
-145.54083251953125,
-130.57432556152344
] |
0-R0B1G12_8-R17B3G0_0_19 | 0 | 3 | 873 | [
"\n RDKit 3D\n\n 27 31 0 0 0 0 0 0 0 0999 V2000\n 1.3096 -1.6802 0.4811 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.1996 -0.7385 -0.0048 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.6815 -0.2762 -1.2993 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2351 -1.4461 -1.9565 C ... | [
-178.55398559570312,
-170.9475860595703,
-58.77332305908203
] |
0-R0B1G12_8-R3B2G0_0_19 | 0 | 3 | 876 | [
"\n RDKit 3D\n\n 30 35 0 0 0 0 0 0 0 0999 V2000\n 0.6051 -0.1445 0.5997 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.4328 0.8613 0.0483 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.4127 2.0456 -0.1039 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4537 2.0649 0.9204 C ... | [
-17.171321868896484,
54.32952880859375,
63.927032470703125
] |
0-R0B1G12_8-R9B3G0_0_19 | 0 | 3 | 879 | [
"\n RDKit 3D\n\n 27 31 0 0 0 0 0 0 0 0999 V2000\n 2.1463 -1.6011 0.7274 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.9720 -0.8275 0.1099 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.2437 -0.9661 -1.3184 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6120 -2.3518 -1.5353 C ... | [
-66.57959747314453,
-59.09403610229492,
-58.64579772949219
] |
0-R0B1G12_9-R0B3G4_0_19 | 0 | 4 | 882 | [
"\n RDKit 3D\n\n 38 45 0 0 0 0 0 0 0 0999 V2000\n -0.8398 -0.4139 -2.4222 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.9919 -0.1200 -1.4201 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.1556 1.3326 -1.4202 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9950 1.6986 -2.8150 C ... | [
-121.44178009033203,
151.8833465576172,
-114.18939971923828,
105.39180755615234
] |
0-R0B1G12_9-R8B3G15_0_19 | 0 | 5 | 886 | [
"\n RDKit 3D\n\n 55 61 0 0 0 0 0 0 0 0999 V2000\n 3.0961 -2.2837 1.6612 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.2150 -1.2783 1.2705 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.0908 -1.2124 -0.1919 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9262 -2.6012 -0.5949 C ... | [
165.6981201171875,
-151.0498809814453,
-113.52853393554688,
-100.29938507080078,
-84.85633850097656
] |
0-R0B1G4_1-R0B1G4_0_19 | 0 | 1 | 891 | [
"\n RDKit 3D\n\n 38 45 0 0 0 0 0 0 0 0999 V2000\n -0.2422 -2.3546 1.4721 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.2204 -1.1901 1.2312 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.0441 -1.1003 2.4508 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7067 -2.2066 3.3329 C ... | [
-173.43898010253906
] |
0-R0B1G4_1-R18B0G0_0_22 | 0 | 6 | 892 | [
"\n RDKit 3D\n\n 30 34 0 0 0 0 0 0 0 0999 V2000\n -1.6682 -0.6437 1.3053 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.4645 -1.5585 0.8998 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.7269 -2.7539 1.7125 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5363 -2.4039 2.8838 C ... | [
152.5813446044922,
164.8271942138672,
-167.17648315429688,
-132.8999481201172,
-51.61394119262695,
-23.794231414794922
] |
0-R0B1G4_1-R5B0G8_0_22 | 0 | 6 | 898 | [
"\n RDKit 3D\n\n 45 51 0 0 0 0 0 0 0 0999 V2000\n 1.4221 -1.7560 1.1155 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.5670 -1.4650 -0.4159 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.6702 -2.3537 -0.8058 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5269 -3.5709 -0.0309 C ... | [
-171.765380859375,
57.16974639892578,
101.65061950683594,
123.2137680053711,
135.57968139648438,
159.21405029296875
] |
0-R0B1G4_1-R7B2G14_0_19 | 0 | 3 | 904 | [
"\n RDKit 3D\n\n 53 59 0 0 0 0 0 0 0 0999 V2000\n 3.0622 1.5345 -1.5056 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.6796 1.5262 -0.0899 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.5336 2.7041 -0.1680 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7916 3.7497 -0.8640 C ... | [
-45.590911865234375,
59.28067398071289,
-55.551300048828125
] |
0-R0B1G4_1-R8B2G15_0_19 | 0 | 3 | 907 | [
"\n RDKit 3D\n\n 55 61 0 0 0 0 0 0 0 0999 V2000\n 3.2843 -1.1783 -0.2176 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.7939 -0.8237 -0.1899 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.8551 0.0088 1.0105 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0868 -0.6644 2.0423 C ... | [
-34.887550354003906,
-137.395751953125,
-40.62937545776367
] |
0-R0B1G4_11-R13B3G3_0_19 | 0 | 1 | 910 | [
"\n RDKit 3D\n\n 28 32 0 0 0 0 0 0 0 0999 V2000\n 1.4395 -1.7759 -0.7824 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.0020 -1.2169 -0.6447 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.8054 -2.1302 -1.4528 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2007 -3.4553 -1.3060 C ... | [
-57.670040130615234
] |
0-R0B1G4_14-R16B0G0_0_25 | 0 | 11 | 911 | [
"\n RDKit 3D\n\n 30 34 0 0 0 0 0 0 0 0999 V2000\n -1.5863 -1.0633 -1.5129 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.2002 -1.1130 -0.8073 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.5589 -2.0513 -1.6295 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1598 -1.8421 -3.0134 C ... | [
-150.58865356445312,
-111.43560028076172,
-78.07270812988281,
-41.24367904663086,
-10.784136772155762,
32.18672180175781,
-55.37367630004883,
102.5949478149414,
152.81724548339844,
178.01727294921875,
-174.08627319335938
] |
0-R0B1G4_14-R18B2G0_0_25 | 0 | 6 | 922 | [
"\n RDKit 3D\n\n 30 34 0 0 0 0 0 0 0 0999 V2000\n -1.2999 0.6206 -1.1062 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.6767 1.6487 -0.1287 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.5281 2.7587 -1.0753 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0385 2.2297 -2.2973 C ... | [
-102.3163833618164,
-60.29105758666992,
-30.056657791137695,
33.20879364013672,
53.919288635253906,
74.0777816772461
] |
0-R0B1G4_15-R15B1G2_0_19 | 0 | 3 | 928 | [
"\n RDKit 3D\n\n 27 31 0 0 0 0 0 0 0 0999 V2000\n -1.8176 -0.5300 0.7858 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.4339 -0.7398 0.0495 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.1892 -1.7181 0.9351 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8616 -2.6819 1.2559 C ... | [
-13.109225273132324,
-59.42909240722656,
-84.02454376220703
] |
0-R0B1G4_15-R18B1G0_0_19 | 0 | 2 | 931 | [
"\n RDKit 3D\n\n 26 30 0 0 0 0 0 0 0 0999 V2000\n -1.9336 0.6188 0.8139 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.1441 -0.5737 0.1805 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.5828 -1.2376 1.3584 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6088 -1.2279 2.3733 C ... | [
-54.1965446472168,
-101.16317749023438
] |
0-R0B1G4_15-R2B3G6_0_19 | 0 | 2 | 933 | [
"\n RDKit 3D\n\n 34 40 0 0 0 0 0 0 0 0999 V2000\n 0.1068 1.6765 1.3875 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.5040 1.4212 0.7896 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.5884 2.1920 -0.4400 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6881 3.3371 -0.2695 C ... | [
-26.071006774902344,
75.30313110351562
] |
0-R0B1G4_15-R3B1G0_0_19 | 0 | 4 | 935 | [
"\n RDKit 3D\n\n 30 35 0 0 0 0 0 0 0 0999 V2000\n 1.6026 -1.7249 0.5842 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.0819 -1.8800 0.9910 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.0756 -3.1926 1.6149 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2614 -3.6763 1.9157 C ... | [
-133.9613800048828,
-108.79299926757812,
-97.26766967773438,
-154.57244873046875
] |
0-R0B1G4_15-R7B3G14_0_19 | 0 | 7 | 939 | [
"\n RDKit 3D\n\n 53 59 0 0 0 0 0 0 0 0999 V2000\n 3.1282 0.1678 -2.4774 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.9078 -0.9651 -1.7475 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.3352 -2.1838 -2.3523 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8206 -1.8575 -3.6878 C ... | [
-12.826621055603027,
8.364681243896484,
-66.93148040771484,
-58.62406921386719,
-42.8114013671875,
76.10533905029297,
5.326601505279541
] |
0-R0B1G4_16-R12B0G0_0_21 | 0 | 11 | 946 | [
"\n RDKit 3D\n\n 26 30 0 0 0 0 0 0 0 0999 V2000\n 1.9523 0.5565 -2.0418 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.6363 0.9406 -1.2995 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.0128 1.8850 -2.2167 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9344 2.3496 -3.2045 C ... | [
-135.94863891601562,
-83.16307830810547,
-53.89778518676758,
-27.479883193969727,
1.8046016693115234,
47.561439514160156,
70.98143005371094,
94.25443267822266,
136.10995483398438,
164.38888549804688,
-165.568603515625
] |
0-R0B1G4_16-R12B3G0_0_21 | 0 | 12 | 957 | [
"\n RDKit 3D\n\n 26 30 0 0 0 0 0 0 0 0999 V2000\n 2.2148 -0.0857 1.3328 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.0540 -0.4608 0.3738 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.3001 -1.8626 0.0343 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7368 -1.9494 -0.1480 C ... | [
132.4512481689453,
156.1234130859375,
173.68736267089844,
-162.7122344970703,
-134.0814971923828,
-98.51241302490234,
-62.59283447265625,
-44.43166732788086,
-12.78193473815918,
34.797386169433594,
50.33021926879883,
75.80668640136719
] |
0-R0B1G4_16-R7B0G14_0_21 | 0 | 5 | 969 | [
"\n RDKit 3D\n\n 53 59 0 0 0 0 0 0 0 0999 V2000\n 2.6170 2.4442 0.0950 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.2137 2.0516 1.4752 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.8639 3.2145 2.2956 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6809 4.3767 1.4139 C ... | [
177.03506469726562,
-152.44509887695312,
-101.28451538085938,
-84.97887420654297,
-51.31251907348633
] |
0-R0B1G4_17-R13B3G3_0_19 | 0 | 4 | 974 | [
"\n RDKit 3D\n\n 28 32 0 0 0 0 0 0 0 0999 V2000\n -1.2762 1.1060 1.1104 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.1544 0.5950 0.7920 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.9589 1.3484 1.7616 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4487 2.7126 1.6747 C ... | [
-143.43434143066406,
-41.09262466430664,
-46.05488586425781,
-78.58125305175781
] |
0-R0B1G4_17-R17B2G0_0_19 | 0 | 1 | 978 | [
"\n RDKit 3D\n\n 27 31 0 0 0 0 0 0 0 0999 V2000\n 1.1429 -1.5876 -1.4172 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.3252 -1.0753 -1.3935 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.0610 -2.1586 -0.7618 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5295 -3.3594 -1.3923 C ... | [
87.85682678222656
] |
0-R0B1G4_17-R17B2G2_0_25 | 0 | 7 | 979 | [
"\n RDKit 3D\n\n 31 35 0 0 0 0 0 0 0 0999 V2000\n 1.3779 1.1736 0.3223 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.1382 0.8548 0.3313 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.7719 2.1521 0.6205 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0744 2.7140 1.6613 C ... | [
46.474369049072266,
-84.32262420654297,
-73.66265106201172,
-175.4660186767578,
-159.42132568359375,
53.1952018737793,
70.81609344482422
] |
0-R0B1G4_17-R5B0G8_0_25 | 0 | 6 | 986 | [
"\n RDKit 3D\n\n 45 51 0 0 0 0 0 0 0 0999 V2000\n 0.7819 1.0833 0.8301 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.3339 1.0575 0.8089 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.6897 2.4181 1.2477 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5163 3.2106 1.5554 C ... | [
-78.85335540771484,
-167.7257843017578,
-34.838417053222656,
15.37601089477539,
51.235626220703125,
62.59082794189453
] |
0-R0B1G4_18-R13B1G3_0_19 | 0 | 5 | 992 | [
"\n RDKit 3D\n\n 28 32 0 0 0 0 0 0 0 0999 V2000\n -1.7558 -1.3431 0.6004 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.6453 -1.1913 -0.4843 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.0836 -2.1364 -1.5244 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8477 -3.2097 -0.8791 C ... | [
-170.69598388671875,
105.44732666015625,
144.90386962890625,
150.14907836914062,
156.03768920898438
] |
0-R0B1G4_18-R15B3G2_0_19 | 0 | 4 | 997 | [
"\n RDKit 3D\n\n 27 31 0 0 0 0 0 0 0 0999 V2000\n 1.3959 2.3913 -1.4610 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.0858 1.9142 -1.6106 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.8754 2.7689 -0.7399 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1948 4.0492 -0.6973 C ... | [
-103.37332916259766,
-90.25343322753906,
-164.75421142578125,
-150.9672393798828
] |
0-R0B1G4_18-R17B3G2_0_19 | 0 | 4 | 1,001 | [
"\n RDKit 3D\n\n 27 31 0 0 0 0 0 0 0 0999 V2000\n 1.5657 -0.6248 -1.2964 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.0834 -1.0818 -1.5350 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.1608 -2.3373 -2.2996 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5303 -2.4711 -2.7696 C ... | [
-140.5698699951172,
-140.20452880859375,
155.14556884765625,
152.1446075439453
] |
0-R0B1G4_19-R12B0G0_0_22 | 0 | 11 | 1,005 | [
"\n RDKit 3D\n\n 30 34 0 0 0 0 0 0 0 0999 V2000\n -2.0059 0.5219 -1.4046 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.7546 -0.3307 -1.0655 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.6741 -1.3688 -2.0954 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0542 -1.7311 -2.3650 C ... | [
140.6453399658203,
-46.73638916015625,
-14.946556091308594,
11.445446014404297,
55.34672546386719,
76.95899200439453,
84.96637725830078,
114.5347900390625,
169.7340850830078,
-153.683349609375,
-125.24683380126953
] |
0-R0B1G4_19-R5B0G8_0_22 | 0 | 5 | 1,016 | [
"\n RDKit 3D\n\n 45 51 0 0 0 0 0 0 0 0999 V2000\n -0.8942 -2.3000 -0.6747 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.0888 -1.4370 -0.1712 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.2458 -2.2506 -0.5523 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8882 -3.6131 -0.2125 C ... | [
-13.938846588134766,
-91.24205017089844,
-74.43293762207031,
-47.557220458984375,
-24.920412063598633
] |
0-R0B1G4_2-R0B1G4_0_25 | 0 | 4 | 1,021 | [
"\n RDKit 3D\n\n 46 53 0 0 0 0 0 0 0 0999 V2000\n -0.8799 -1.6671 0.7296 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.2469 -1.2079 -0.7045 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.2954 -2.4631 -1.4314 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6453 -3.5730 -0.5577 C ... | [
122.78360748291016,
171.92507934570312,
40.933555603027344,
-19.562278747558594
] |
0-R0B1G4_2-R14B2G0_0_19 | 0 | 3 | 1,025 | [
"\n RDKit 3D\n\n 27 31 0 0 0 0 0 0 0 0999 V2000\n -1.4141 -1.3101 -0.7217 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.0748 -0.6839 -0.2630 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.4109 -1.5537 0.8068 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1064 -2.9014 0.3562 C ... | [
-103.33525848388672,
152.7697296142578,
101.42021942138672
] |
0-R0B1G4_2-R15B0G2_0_22 | 0 | 6 | 1,028 | [
"\n RDKit 3D\n\n 31 35 0 0 0 0 0 0 0 0999 V2000\n -1.1384 -1.2793 -0.7439 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.2604 -1.3989 0.5313 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.9391 -2.3698 1.3591 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7245 -3.2763 0.5620 C ... | [
-11.096318244934082,
12.13493824005127,
45.88486099243164,
-9.038921356201172,
-59.46742248535156,
-27.70673942565918
] |
0-R0B1G4_2-R16B0G0_0_25 | 0 | 6 | 1,034 | [
"\n RDKit 3D\n\n 34 38 0 0 0 0 0 0 0 0999 V2000\n 1.4311 0.5866 0.1769 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.4765 0.6445 -1.0423 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.2248 1.8845 -0.7669 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7176 2.8723 -0.2381 C ... | [
-80.01771545410156,
-53.338722229003906,
-31.051427841186523,
-5.650230884552002,
32.938079833984375,
-137.84022521972656
] |
0-R0B1G4_2-R3B2G0_0_19 | 0 | 3 | 1,040 | [
"\n RDKit 3D\n\n 30 35 0 0 0 0 0 0 0 0999 V2000\n 0.8287 -1.4102 -0.3114 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.5216 -0.7198 -0.5617 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.5842 -0.6136 -2.0084 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1365 -1.8961 -2.5205 C ... | [
133.18344116210938,
156.6639404296875,
88.44943237304688
] |
0-R0B1G4_20-R16B2G0_0_19 | 0 | 4 | 1,043 | [
"\n RDKit 3D\n\n 26 30 0 0 0 0 0 0 0 0999 V2000\n 2.6941 -1.0200 -0.5334 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.1665 -0.9221 -0.8554 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.8287 -2.2636 -1.3186 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5757 -3.1694 -0.4562 C ... | [
0.6621420979499817,
-48.54000473022461,
-35.379329681396484,
-23.4366397857666
] |
0-R0B1G4_20-R18B2G0_0_19 | 0 | 3 | 1,047 | [
"\n RDKit 3D\n\n 26 30 0 0 0 0 0 0 0 0999 V2000\n -2.1925 -0.5093 -0.8907 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.7997 -0.3002 -0.2517 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.6252 -1.4583 0.6455 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6529 -2.4590 0.3724 C ... | [
57.1702766418457,
81.03829193115234,
69.51241302490234
] |
0-R0B1G4_20-R6B2G10_0_19 | 0 | 1 | 1,050 | [
"\n RDKit 3D\n\n 45 51 0 0 0 0 0 0 0 0999 V2000\n 2.2765 -1.2354 -2.4768 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.6488 -1.0170 -1.7555 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.5782 -1.9989 -0.6720 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9905 -3.1987 -1.2543 C ... | [
-144.00877380371094
] |
0-R0B1G4_20-R7B1G14_0_19 | 0 | 3 | 1,051 | [
"\n RDKit 3D\n\n 53 59 0 0 0 0 0 0 0 0999 V2000\n 2.0379 0.0727 -0.2857 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.5101 0.0914 0.1467 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.7473 -1.3217 0.4426 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9269 -2.1485 -0.4361 C ... | [
0.7181091904640198,
3.510789155960083,
46.01073455810547
] |
0-R0B1G4_20-R9B1G0_0_19 | 0 | 4 | 1,054 | [
"\n RDKit 3D\n\n 27 31 0 0 0 0 0 0 0 0999 V2000\n -2.1677 -0.6729 0.6503 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.1213 -0.6339 -0.4964 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.9026 -1.2827 -1.5582 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8487 -2.2488 -1.0069 C ... | [
-59.6483154296875,
-108.68821716308594,
-89.78999328613281,
-78.635498046875
] |
0-R0B1G4_21-R0B2G4_0_19 | 0 | 4 | 1,058 | [
"\n RDKit 3D\n\n 38 45 0 0 0 0 0 0 0 0999 V2000\n -0.9099 -2.2048 0.3644 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.0843 -1.2629 -0.0284 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.2606 -1.4616 -1.4597 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1109 -2.8930 -1.6507 C ... | [
-127.22266387939453,
155.34298706054688,
-145.7998504638672,
102.1417007446289
] |
0-R0B1G4_21-R15B2G2_0_19 | 0 | 7 | 1,062 | [
"\n RDKit 3D\n\n 27 31 0 0 0 0 0 0 0 0999 V2000\n 1.1741 -2.0143 0.1663 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.4279 -1.0475 -0.7874 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.2837 -1.0963 -1.9758 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9324 -2.3986 -2.0975 C ... | [
57.87785720825195,
76.59217834472656,
-22.71844482421875,
-13.580560684204102,
7.929576396942139,
30.33660125732422,
142.89845275878906
] |
0-R0B1G4_21-R16B1G0_0_19 | 0 | 4 | 1,069 | [
"\n RDKit 3D\n\n 26 30 0 0 0 0 0 0 0 0999 V2000\n -2.3207 -0.4351 0.5344 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.1446 -0.8005 -0.4098 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.7364 -1.7629 -1.3575 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0878 -2.1204 -0.9407 C ... | [
60.03010177612305,
17.71236228942871,
26.360172271728516,
50.261783599853516
] |
0-R0B1G4_21-R8B0G15_0_22 | 0 | 5 | 1,073 | [
"\n RDKit 3D\n\n 59 65 0 0 0 0 0 0 0 0999 V2000\n 1.7166 -0.0264 2.4037 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.1073 0.1912 1.7673 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.9691 0.1552 2.9596 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4687 -0.8710 3.8516 C ... | [
-146.1761474609375,
136.6345977783203,
151.82916259765625,
170.86817932128906,
-150.9780731201172
] |
0-R0B1G4_22-R13B1G3_0_19 | 0 | 2 | 1,078 | [
"\n RDKit 3D\n\n 28 32 0 0 0 0 0 0 0 0999 V2000\n -1.7860 -1.1734 -1.1880 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.2975 -1.2397 -0.7241 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.0621 -2.6225 -0.3349 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3048 -3.1366 0.2206 C ... | [
-26.131254196166992,
-32.88945388793945
] |
0-R0B1G4_22-R16B1G0_0_19 | 0 | 3 | 1,080 | [
"\n RDKit 3D\n\n 26 30 0 0 0 0 0 0 0 0999 V2000\n -2.6510 -1.0527 -0.2125 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.1452 -1.4467 0.0529 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.0964 -2.8952 0.0014 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3303 -3.3271 0.6251 C ... | [
-172.29771423339844,
-149.82215881347656,
-169.64553833007812
] |
0-R0B1G4_22-R18B3G0_0_19 | 0 | 2 | 1,083 | [
"\n RDKit 3D\n\n 26 30 0 0 0 0 0 0 0 0999 V2000\n 2.1165 -1.4084 -0.9002 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.7339 -0.6996 -0.8218 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.0359 -1.1383 -2.0258 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0407 -1.2353 -3.0774 C ... | [
-112.61421203613281,
-121.91695404052734
] |
0-R0B1G4_22-R3B1G0_0_19 | 0 | 3 | 1,085 | [
"\n RDKit 3D\n\n 30 35 0 0 0 0 0 0 0 0999 V2000\n -0.8802 -1.8222 0.6268 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.3849 -0.7897 -0.4179 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.4851 -1.6507 -1.2055 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2746 -2.8633 -1.4762 C ... | [
-78.87549591064453,
15.427194595336914,
34.94340515136719
] |
0-R0B1G4_24-R12B2G0_0_19 | 0 | 2 | 1,088 | [
"\n RDKit 3D\n\n 26 30 0 0 0 0 0 0 0 0999 V2000\n 2.0505 0.2847 -0.9934 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.5192 0.0614 -0.9238 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.4355 -1.3503 -0.5236 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4509 -2.0357 -1.3138 C ... | [
83.90200805664062,
76.89705657958984
] |
0-R0B1G4_24-R1B2G1_0_19 | 0 | 3 | 1,090 | [
"\n RDKit 3D\n\n 28 32 0 0 0 0 0 0 0 0999 V2000\n 0.3597 -1.2772 -0.0899 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.6613 -0.6343 -1.0806 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.1166 -0.5301 -2.3220 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8514 -1.7825 -2.4183 C ... | [
26.25916862487793,
43.29296112060547,
40.468414306640625
] |
0-R0B1G4_24-R2B3G4_0_23 | 0 | 5 | 1,093 | [
"\n RDKit 3D\n\n 38 44 0 0 0 0 0 0 0 0999 V2000\n -0.5655 -1.5676 1.4619 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.8628 -1.4014 0.9040 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.3062 -2.8050 0.7922 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1571 -3.7070 0.8182 C ... | [
55.69026184082031,
-80.58580017089844,
-64.51099395751953,
-50.24708557128906,
-143.01840209960938
] |
0-R0B1G4_24-R6B3G10_0_19 | 0 | 2 | 1,098 | [
"\n RDKit 3D\n\n 45 51 0 0 0 0 0 0 0 0999 V2000\n 2.0251 1.1473 0.8985 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.2970 0.6523 1.6728 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.9708 0.7442 3.1023 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5253 0.8373 3.2028 C ... | [
95.93412017822266,
-174.34405517578125
] |
0-R0B1G4_25-R16B3G0_0_21 | 0 | 14 | 1,100 | [
"\n RDKit 3D\n\n 26 30 0 0 0 0 0 0 0 0999 V2000\n -2.2832 1.1807 0.6462 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.0705 0.2358 0.4835 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.6275 -0.9816 -0.0990 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7243 -0.5811 -0.9751 C ... | [
107.96272277832031,
138.67066955566406,
166.92507934570312,
-148.78677368164062,
-130.54702758789062,
-116.90326690673828,
-93.179443359375,
-70.78206634521484,
-47.5907096862793,
-16.670549392700195,
5.574567794799805,
37.2230339050293,
61.727970123291016,
84.75650787353516
] |
0-R0B1G4_26-R13B1G3_0_19 | 0 | 6 | 1,114 | [
"\n RDKit 3D\n\n 28 32 0 0 0 0 0 0 0 0999 V2000\n -1.9655 -0.9162 -0.7867 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.6474 -1.6542 -1.1423 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.1327 -2.9968 -1.4331 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3350 -3.2874 -0.6617 C ... | [
167.23255920410156,
-178.2661895751953,
-141.47219848632812,
-138.63406372070312,
-167.01588439941406,
-146.2889862060547
] |
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