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 ... | [
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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,
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93.5904541015625,
148.49566650390625,
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-89.42745208740234,
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] |
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 ... | [
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17.837465286254883,
-164.1177215576172,
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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,
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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,
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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 0.2674 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.0659 -0.5249 -0.2226 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.0854 -0.6761 -1.6601 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1561 -1.5172 -2.1549 C ... | [
44.068687438964844,
64.15288543701172,
76.80765533447266,
112.90180969238281,
137.34571838378906,
-174.8373565673828,
-134.63409423828125,
-92.53986358642578,
-62.96345901489258
] |
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 0.6441 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.9385 -1.2105 0.8117 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.0748 -1.5245 2.2270 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1781 -2.6239 2.5701 C ... | [
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55.74537658691406,
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101.32418060302734,
130.9413604736328,
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-111.07771301269531,
-75.14762878417969,
-55.1152458190918
] |
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 -0.3348 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.4385 0.4157 -0.1758 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.6871 1.8401 -0.3721 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5506 2.5775 -0.4851 C ... | [
36.7988395690918,
60.35877227783203,
81.7259292602539,
35.321434020996094,
-58.68461227416992,
-38.28172302246094
] |
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 -0.4798 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.5416 0.2074 0.7659 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.4695 0.8124 1.7017 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6182 2.2388 1.4438 C ... | [
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172.09432983398438,
-171.56239318847656,
-143.0192413330078,
-99.73603057861328,
-55.39809036254883,
-36.57560729980469
] |
0-R0B0G4_16-R7B3G14_1_23 | 0 | 4 | 88 | [
"\n RDKit 3D\n\n 57 63 0 0 0 0 0 0 0 0999 V2000\n 2.9734 1.2685 1.2884 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.9130 0.7591 0.2638 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.8313 0.5378 -0.8525 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6302 1.7485 -0.9781 C ... | [
59.04837417602539,
79.97848510742188,
125.06493377685547,
45.22523880004883
] |
0-R0B0G4_27-R18B5G0_1_23 | 0 | 8 | 92 | [
"\n RDKit 3D\n\n 30 34 0 0 0 0 0 0 0 0999 V2000\n 0.5628 -0.2472 0.0911 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.6147 -0.7904 1.0896 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.3502 -2.2072 1.0113 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0841 -2.5898 -0.3607 C ... | [
23.73722267150879,
69.99800872802734,
107.42672729492188,
123.01280975341797,
150.51095581054688,
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0-R0B0G4_38-R5B1G8_1_26 | 0 | 9 | 100 | [
"\n RDKit 3D\n\n 46 52 0 0 0 0 0 0 0 0999 V2000\n 2.0152 -0.4184 -1.0839 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.9973 -0.6725 -2.2333 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.9071 -0.8706 -3.3363 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1261 -0.1037 -3.2003 C ... | [
155.67153930664062,
177.21694946289062,
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0-R0B0G6_16-R17B0G0_1_23 | 0 | 4 | 109 | [
"\n RDKit 3D\n\n 31 35 0 0 0 0 0 0 0 0999 V2000\n -0.6701 -0.8310 1.1554 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.6708 -0.8448 0.3772 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.5823 -1.4874 1.3098 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1387 -1.2020 2.6755 C ... | [
4.969223976135254,
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70.01606750488281,
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0-R0B0G6_16-R4B0G1_1_23 | 0 | 7 | 113 | [
"\n RDKit 3D\n\n 41 47 0 0 0 0 0 0 0 0999 V2000\n -2.3327 1.7352 0.1103 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.8154 2.0475 0.1042 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.7590 3.4971 0.3480 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7283 3.9666 -0.6495 C ... | [
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0-R0B0G6_38-R17B1G2_1_26 | 0 | 10 | 120 | [
"\n RDKit 3D\n\n 32 36 0 0 0 0 0 0 0 0999 V2000\n -0.4856 -0.0646 1.0046 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.3289 1.0320 0.2790 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.4037 2.1408 1.2197 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4383 1.9114 2.3753 C ... | [
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53.93720626831055,
63.46522521972656,
94.91761016845703
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0-R0B1G12_1-R0B3G12_0_19 | 0 | 3 | 130 | [
"\n RDKit 3D\n\n 38 45 0 0 0 0 0 0 0 0999 V2000\n 0.9402 -1.4456 -1.2522 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.2493 -0.8027 -0.6542 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.0327 -0.6440 0.7801 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2827 -1.8256 1.1494 C ... | [
-64.52594757080078,
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] |
0-R0B1G12_1-R13B3G3_0_19 | 0 | 5 | 133 | [
"\n RDKit 3D\n\n 28 32 0 0 0 0 0 0 0 0999 V2000\n -1.4066 0.9179 -0.5879 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.0140 0.7217 0.0509 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.7622 1.7767 -0.6355 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4165 1.6152 -2.0373 C ... | [
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] |
0-R0B1G12_1-R4B1G1_0_19 | 0 | 2 | 138 | [
"\n RDKit 3D\n\n 37 43 0 0 0 0 0 0 0 0999 V2000\n -0.0474 1.2316 -0.1430 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.4431 0.8993 0.1151 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.1706 1.8158 -0.7690 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4601 3.0814 -0.6545 C ... | [
-95.04106140136719,
155.10409545898438
] |
0-R0B1G12_11-R6B3G10_0_19 | 0 | 7 | 140 | [
"\n RDKit 3D\n\n 45 51 0 0 0 0 0 0 0 0999 V2000\n 2.2710 0.1604 0.1623 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.1615 -0.0146 -1.0973 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.6475 1.3325 -1.3966 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7746 2.2949 -0.7567 C ... | [
119.54264831542969,
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157.30870056152344,
158.34986877441406,
146.01559448242188,
120.53641510009766
] |
0-R0B1G12_12-R0B1G4_0_19 | 0 | 3 | 147 | [
"\n RDKit 3D\n\n 38 45 0 0 0 0 0 0 0 0999 V2000\n 0.1308 -0.4185 -0.4240 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.6713 -0.5477 -0.5145 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.8713 -0.8395 -1.9359 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9831 0.0927 -2.6238 C ... | [
-98.41603088378906,
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] |
0-R0B1G12_12-R7B1G14_0_19 | 0 | 5 | 150 | [
"\n RDKit 3D\n\n 53 59 0 0 0 0 0 0 0 0999 V2000\n 1.9193 0.8732 -1.5031 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.2890 0.9758 -2.2443 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.8088 2.2628 -1.8060 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6757 3.1618 -1.7438 C ... | [
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0-R0B1G12_14-R10B0G0_0_25 | 0 | 4 | 155 | [
"\n RDKit 3D\n\n 30 34 0 0 0 0 0 0 0 0999 V2000\n -1.7136 0.2911 -1.2120 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.1870 0.2471 -0.8784 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.0183 1.4802 -0.1387 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7675 2.4964 -0.8131 C ... | [
32.21731948852539,
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170.7136993408203,
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] |
0-R0B1G12_14-R5B3G8_0_19 | 0 | 8 | 159 | [
"\n RDKit 3D\n\n 41 47 0 0 0 0 0 0 0 0999 V2000\n 2.0081 -0.6095 -2.0855 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.8332 -1.2861 -0.9715 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.1066 -2.5369 -0.7511 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4571 -2.9736 -1.9792 C ... | [
122.12115478515625,
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66.68742370605469
] |
0-R0B1G12_14-R9B3G0_0_19 | 0 | 3 | 167 | [
"\n RDKit 3D\n\n 27 31 0 0 0 0 0 0 0 0999 V2000\n -1.6288 1.1417 0.6340 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.1910 0.8490 0.1427 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.2214 1.3589 -1.2250 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0289 2.5737 -1.2327 C ... | [
-28.784591674804688,
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0-R0B1G12_15-R16B0G0_0_22 | 0 | 8 | 170 | [
"\n RDKit 3D\n\n 30 34 0 0 0 0 0 0 0 0999 V2000\n 1.8295 -0.9653 1.0007 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.4294 -0.3206 0.7651 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.4954 -1.3867 1.1464 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0562 -1.8868 2.3920 C ... | [
97.94087219238281,
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8.510236740112305
] |
0-R0B1G12_15-R7B0G14_0_22 | 0 | 7 | 178 | [
"\n RDKit 3D\n\n 57 63 0 0 0 0 0 0 0 0999 V2000\n 1.2525 -1.5099 -2.3327 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.8791 -1.1924 -0.9585 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.3185 -1.0305 -1.2965 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5951 -1.5475 -2.6375 C ... | [
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] |
0-R0B1G12_15-R7B1G14_0_19 | 0 | 3 | 185 | [
"\n RDKit 3D\n\n 53 59 0 0 0 0 0 0 0 0999 V2000\n 2.3491 1.0600 0.1941 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.8274 0.6377 0.1863 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.3718 1.5097 1.2211 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8281 2.8359 1.0080 C ... | [
-146.5439453125,
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] |
0-R0B1G12_16-R0B0G12_0_21 | 0 | 11 | 188 | [
"\n RDKit 3D\n\n 38 45 0 0 0 0 0 0 0 0999 V2000\n -1.1647 -0.1557 -1.1260 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.8696 -0.5273 0.2116 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.3952 -1.8609 -0.0192 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3454 -2.5641 -0.7227 C ... | [
-85.08186340332031,
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100.25980377197266,
146.92037963867188,
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] |
0-R0B1G12_16-R17B3G2_0_21 | 0 | 10 | 199 | [
"\n RDKit 3D\n\n 27 31 0 0 0 0 0 0 0 0999 V2000\n 1.9485 -1.5343 0.4377 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.5149 -1.5771 -0.1749 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.3476 -1.5829 1.0027 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2983 -2.4745 1.9562 C ... | [
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28.229833602905273,
54.844642639160156,
75.84593963623047,
110.95707702636719,
176.37022399902344
] |
0-R0B1G12_16-R2B3G6_0_21 | 0 | 8 | 209 | [
"\n RDKit 3D\n\n 34 40 0 0 0 0 0 0 0 0999 V2000\n 0.0264 -1.3663 -0.0531 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.0210 -2.4767 -0.4880 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.2043 -3.6606 -0.3056 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4819 -3.5191 0.9636 C ... | [
-78.14141082763672,
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9.531659126281738,
38.49873733520508,
71.29302978515625,
106.43382263183594,
177.4757080078125
] |
0-R0B1G12_17-R0B3G4_0_19 | 0 | 3 | 217 | [
"\n RDKit 3D\n\n 38 45 0 0 0 0 0 0 0 0999 V2000\n 1.0528 -2.3420 -0.9357 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.5669 -2.2838 -1.2848 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.9416 -3.6848 -1.4941 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8356 -4.5633 -1.1492 C ... | [
-34.3829231262207,
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] |
0-R0B1G12_17-R13B0G3_0_25 | 0 | 9 | 220 | [
"\n RDKit 3D\n\n 32 36 0 0 0 0 0 0 0 0999 V2000\n 0.0428 0.8406 -0.8472 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.0048 -0.6921 -0.6027 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.5319 -1.2729 -1.8278 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7140 -0.2904 -2.8722 C ... | [
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147.14317321777344,
171.2483367919922,
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] |
0-R0B1G12_17-R17B2G0_0_25 | 0 | 7 | 229 | [
"\n RDKit 3D\n\n 31 35 0 0 0 0 0 0 0 0999 V2000\n 1.0393 -1.9564 -0.2426 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.3183 -1.2374 -0.0204 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.2488 -2.3704 -0.0134 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8376 -3.1999 -1.1411 C ... | [
-75.9367904663086,
-64.42001342773438,
-47.47282791137695,
-127.44700622558594,
40.82085418701172,
64.03543853759766,
78.83930969238281
] |
0-R0B1G12_17-R18B2G0_0_19 | 0 | 4 | 236 | [
"\n RDKit 3D\n\n 26 30 0 0 0 0 0 0 0 0999 V2000\n -1.5299 -0.7613 -1.1499 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.1178 -0.5474 -0.5422 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.2855 -1.1473 0.7829 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9449 -2.4192 0.5761 C ... | [
59.353179931640625,
-43.25393295288086,
57.680816650390625,
46.6939582824707
] |
0-R0B1G12_17-R1B2G1_0_19 | 0 | 1 | 240 | [
"\n RDKit 3D\n\n 28 32 0 0 0 0 0 0 0 0999 V2000\n -0.6309 0.7772 1.9440 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.7541 0.1651 1.6168 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.6583 0.5570 2.6913 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8395 0.4916 3.8853 C ... | [
-176.62380981445312
] |
0-R0B1G12_17-R6B3G10_0_19 | 0 | 5 | 241 | [
"\n RDKit 3D\n\n 45 51 0 0 0 0 0 0 0 0999 V2000\n 2.2695 -1.1100 -0.3213 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.6282 -0.5341 0.1532 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.8480 0.6019 -0.7609 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4561 0.0952 -2.0635 C ... | [
66.51551818847656,
79.58758544921875,
85.49765014648438,
76.51335906982422,
72.86900329589844
] |
0-R0B1G12_18-R13B3G3_0_19 | 0 | 3 | 246 | [
"\n RDKit 3D\n\n 28 32 0 0 0 0 0 0 0 0999 V2000\n -1.5696 -1.7917 0.0243 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.2835 -0.9855 -0.2577 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.1465 -1.2065 -1.7032 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3699 -2.6253 -1.9216 C ... | [
-55.2640380859375,
-36.16807174682617,
94.69966125488281
] |
0-R0B1G12_18-R5B3G8_0_19 | 0 | 1 | 249 | [
"\n RDKit 3D\n\n 41 47 0 0 0 0 0 0 0 0999 V2000\n 1.8614 1.9108 2.4972 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.0734 1.3276 1.7292 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.1888 2.1614 0.5193 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4822 3.4213 0.7274 C ... | [
-94.8133544921875
] |
0-R0B1G12_19-R14B0G0_0_22 | 0 | 6 | 250 | [
"\n RDKit 3D\n\n 31 35 0 0 0 0 0 0 0 0999 V2000\n -1.7673 -0.6583 -1.0490 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.3151 -0.7616 -0.5365 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.0259 -2.1945 -0.6034 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9916 -2.9058 -1.4287 C ... | [
-4.365209579467773,
-130.3297576904297,
-22.15703773498535,
15.564184188842773,
11.781497955322266,
45.04975509643555
] |
0-R0B1G12_19-R16B3G0_0_19 | 0 | 4 | 256 | [
"\n RDKit 3D\n\n 26 30 0 0 0 0 0 0 0 0999 V2000\n 2.5955 -0.8064 -0.2758 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.4237 -1.8122 -0.0870 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.2298 -1.7372 1.3545 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5236 -1.6548 2.0087 C ... | [
142.83407592773438,
175.87599182128906,
146.83480834960938,
163.48231506347656
] |
0-R0B1G12_19-R17B1G0_0_19 | 0 | 1 | 260 | [
"\n RDKit 3D\n\n 27 31 0 0 0 0 0 0 0 0999 V2000\n 1.8130 -0.4044 0.5334 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.9428 -1.5548 1.0960 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.2653 -1.5278 2.5253 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7042 -1.2804 2.5887 C ... | [
114.03164672851562
] |
0-R0B1G12_19-R3B0G0_0_22 | 0 | 7 | 261 | [
"\n RDKit 3D\n\n 34 39 0 0 0 0 0 0 0 0999 V2000\n -0.5246 -0.1364 2.0267 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.1036 -1.3336 1.2676 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.8370 -2.4467 1.3773 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8918 -2.1282 2.3368 C ... | [
114.93592071533203,
-4.833521366119385,
29.59343910217285,
-128.64068603515625,
-89.76918029785156,
-48.662445068359375,
-13.97728443145752
] |
0-R0B1G12_2-R0B2G4_0_22 | 0 | 4 | 268 | [
"\n RDKit 3D\n\n 42 49 0 0 0 0 0 0 0 0999 V2000\n -0.3388 0.2460 0.5846 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.8417 -0.0482 0.3458 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.2646 -0.8551 1.4885 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1593 -1.7844 1.6901 C ... | [
143.4344940185547,
159.8017578125,
-178.6726531982422,
92.40608215332031
] |
0-R0B1G12_2-R11B2G0_0_22 | 0 | 6 | 272 | [
"\n RDKit 3D\n\n 32 36 0 0 0 0 0 0 0 0999 V2000\n -0.7661 0.8481 -0.1581 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.1306 1.5913 1.0538 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.7003 2.6381 0.4726 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2422 2.8976 -0.8839 C ... | [
-86.645751953125,
-56.7613410949707,
-28.300640106201172,
-10.812701225280762,
46.836448669433594,
-123.90680694580078
] |
0-R0B1G12_2-R11B3G0_0_19 | 0 | 4 | 278 | [
"\n RDKit 3D\n\n 28 32 0 0 0 0 0 0 0 0999 V2000\n 1.2998 0.0785 1.1601 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.0638 0.7433 0.8670 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.3188 2.1635 0.9932 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4280 2.3155 1.9361 C ... | [
-96.82076263427734,
56.52834701538086,
-7.06929874420166,
11.478196144104004
] |
0-R0B1G12_2-R2B1G6_0_19 | 0 | 4 | 282 | [
"\n RDKit 3D\n\n 34 40 0 0 0 0 0 0 0 0999 V2000\n -0.7236 0.5393 -1.1118 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.7191 1.1248 -0.8985 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.3729 1.0705 -2.1955 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3299 1.1087 -3.2017 C ... | [
-112.45689392089844,
157.03582763671875,
-141.51539611816406,
-132.2403106689453
] |
0-R0B1G12_2-R2B3G4_0_19 | 0 | 2 | 286 | [
"\n RDKit 3D\n\n 34 40 0 0 0 0 0 0 0 0999 V2000\n -0.4183 -0.7477 -1.1645 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.0124 -0.2093 -0.9406 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.5230 -0.0675 -2.3092 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1145 -1.3009 -2.9713 C ... | [
1.8766963481903076,
117.74667358398438
] |
0-R0B1G12_2-R8B0G15_0_25 | 0 | 4 | 288 | [
"\n RDKit 3D\n\n 63 69 0 0 0 0 0 0 0 0999 V2000\n 3.1551 1.4195 1.4493 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.3854 0.7431 0.7272 C 0 0 1 0 0 0 0 0 0 0 0 0\n 5.3363 0.6428 1.8389 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5947 0.2118 3.0207 C ... | [
-52.07187271118164,
15.871708869934082,
60.986454010009766,
-78.6717300415039
] |
0-R0B1G12_20-R16B1G0_0_19 | 0 | 5 | 292 | [
"\n RDKit 3D\n\n 26 30 0 0 0 0 0 0 0 0999 V2000\n -2.6550 -0.4675 -1.0340 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.9598 -1.4977 -0.0880 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.0874 -0.8446 1.1987 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4386 -0.3213 1.2794 C ... | [
-154.92076110839844,
-149.4004669189453,
-143.23085021972656,
-173.16622924804688,
-153.57827758789062
] |
0-R0B1G12_21-R14B2G0_0_19 | 0 | 4 | 297 | [
"\n RDKit 3D\n\n 27 31 0 0 0 0 0 0 0 0999 V2000\n 1.2207 0.3112 -1.0403 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.1371 -0.7837 -0.8657 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.8501 -1.8502 -1.5786 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5690 -1.3193 -2.7345 C ... | [
108.35478973388672,
-153.948974609375,
105.60009002685547,
109.07813262939453
] |
0-R0B1G12_21-R17B0G0_0_22 | 0 | 7 | 301 | [
"\n RDKit 3D\n\n 31 35 0 0 0 0 0 0 0 0999 V2000\n -2.3534 -0.9263 0.2471 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.9648 -0.7243 -0.4136 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.1043 -1.3313 -1.7514 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3040 -2.1355 -1.8071 C ... | [
-128.33065795898438,
-91.28353118896484,
-61.9292106628418,
-31.341949462890625,
1.224161148071289,
-164.245849609375,
-143.98684692382812
] |
0-R0B1G12_21-R8B2G15_0_19 | 0 | 3 | 308 | [
"\n RDKit 3D\n\n 55 61 0 0 0 0 0 0 0 0999 V2000\n 3.4394 0.9639 3.1706 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.9060 0.7303 2.7616 C 0 0 1 0 0 0 0 0 0 0 0 0\n 5.5823 0.9492 4.0372 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7882 0.3439 5.0991 C ... | [
-174.05429077148438,
-2.4344968795776367,
-12.451802253723145
] |
0-R0B1G12_21-R9B0G0_0_22 | 0 | 8 | 311 | [
"\n RDKit 3D\n\n 31 35 0 0 0 0 0 0 0 0999 V2000\n -1.6647 0.9180 0.6903 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.3589 0.4666 1.3910 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.7984 -0.0730 2.6576 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8889 0.7508 3.1400 C ... | [
30.04610824584961,
5.809131622314453,
43.3737907409668,
-174.1385955810547,
87.09191131591797,
130.76177978515625,
169.80474853515625,
-152.13145446777344
] |
0-R0B1G12_22-R2B3G4_0_19 | 0 | 3 | 319 | [
"\n RDKit 3D\n\n 34 40 0 0 0 0 0 0 0 0999 V2000\n -0.0345 -0.8317 -1.2588 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.3225 -0.3023 -0.6052 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.3629 1.1284 -0.9135 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4139 1.4112 -1.9862 C ... | [
152.56430053710938,
-166.5777130126953,
169.0438995361328
] |
0-R0B1G12_22-R5B3G8_0_19 | 0 | 2 | 322 | [
"\n RDKit 3D\n\n 41 47 0 0 0 0 0 0 0 0999 V2000\n 1.6581 1.8847 1.5829 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.9354 1.8380 0.7013 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.9443 2.3986 1.6008 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6973 1.7277 2.8725 C ... | [
-157.02249145507812,
160.63247680664062
] |
0-R0B1G12_23-R12B4G0_0_24 | 0 | 9 | 324 | [
"\n RDKit 3D\n\n 30 34 0 0 0 0 0 0 0 0999 V2000\n -1.7263 -1.3616 -0.3573 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.4879 -0.4370 -0.5235 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.0995 0.7234 -1.1972 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8930 0.1586 -2.2765 C ... | [
-17.761825561523438,
76.11225891113281,
-167.17051696777344,
-141.5790252685547,
-122.05199432373047,
-69.24954986572266,
-40.610877990722656,
-7.785115718841553,
69.06242370605469
] |
0-R0B1G12_23-R17B0G0_0_24 | 0 | 6 | 333 | [
"\n RDKit 3D\n\n 31 35 0 0 0 0 0 0 0 0999 V2000\n 0.7582 -0.9563 1.2722 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.4598 -1.7992 0.7752 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.0578 -3.1996 0.7489 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1277 -3.3536 1.5650 C ... | [
-60.51628875732422,
172.81961059570312,
-171.3991241455078,
-129.18157958984375,
-92.42565155029297,
-76.62451934814453
] |
0-R0B1G12_23-R17B0G2_0_24 | 0 | 10 | 339 | [
"\n RDKit 3D\n\n 31 35 0 0 0 0 0 0 0 0999 V2000\n 1.2814 1.3373 -0.3755 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.2363 1.2920 -0.1114 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.7221 2.6141 -0.5329 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3155 3.2965 -1.3003 C ... | [
40.41133499145508,
52.27396774291992,
77.40896606445312,
106.85176086425781,
146.02359008789062,
173.4233856201172,
-162.0392608642578,
-116.41600799560547,
-89.68328857421875,
-51.27482223510742
] |
0-R0B1G12_23-R7B0G14_0_24 | 0 | 6 | 349 | [
"\n RDKit 3D\n\n 57 63 0 0 0 0 0 0 0 0999 V2000\n 3.4558 1.0343 1.3507 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.6226 0.9660 0.3493 C 0 0 1 0 0 0 0 0 0 0 0 0\n 5.1237 2.3431 0.3742 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0207 3.2570 0.6520 C ... | [
-47.62673568725586,
-59.33210372924805,
-133.81015014648438,
-122.46048736572266,
132.5677947998047,
-79.62792205810547
] |
0-R0B1G12_23-R8B0G15_0_24 | 0 | 9 | 355 | [
"\n RDKit 3D\n\n 59 65 0 0 0 0 0 0 0 0999 V2000\n 4.0042 -0.2887 1.4561 C 0 0 1 0 0 0 0 0 0 0 0 0\n 5.2788 0.0418 0.6285 C 0 0 1 0 0 0 0 0 0 0 0 0\n 6.1249 0.8056 1.5429 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2583 1.5441 2.4326 C ... | [
-17.458511352539062,
-109.37580871582031,
-93.3014144897461,
54.07927322387695,
-49.87669372558594,
111.24842834472656,
144.49957275390625,
164.7025909423828,
-165.51394653320312
] |
0-R0B1G12_24-R10B3G0_0_19 | 0 | 4 | 364 | [
"\n RDKit 3D\n\n 26 30 0 0 0 0 0 0 0 0999 V2000\n 1.7343 -0.2424 -1.3605 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.4026 -0.0817 -0.6205 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.6544 1.1094 0.1787 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3810 2.0604 -0.6464 C ... | [
173.03143310546875,
-173.23294067382812,
171.18263244628906,
-61.825443267822266
] |
0-R0B1G12_24-R11B3G0_0_19 | 0 | 1 | 368 | [
"\n RDKit 3D\n\n 28 32 0 0 0 0 0 0 0 0999 V2000\n 1.0952 0.0517 -2.0150 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.4257 0.1328 -1.7203 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.6530 1.5722 -1.5996 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1613 2.1789 -2.6548 C ... | [
-74.0697021484375
] |
0-R0B1G12_24-R13B2G3_0_19 | 0 | 4 | 369 | [
"\n RDKit 3D\n\n 28 32 0 0 0 0 0 0 0 0999 V2000\n 1.2127 -0.5388 1.9227 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.0985 -0.4412 0.8514 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.2683 -1.8300 0.5748 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2621 -2.4755 1.8771 C ... | [
168.48585510253906,
174.03713989257812,
70.8147964477539,
69.23251342773438
] |
0-R0B1G12_24-R13B3G3_0_23 | 0 | 8 | 373 | [
"\n RDKit 3D\n\n 32 36 0 0 0 0 0 0 0 0999 V2000\n -1.6503 -1.0510 -0.7915 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.2056 -1.4709 -0.4220 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.0990 -2.8807 -0.8140 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4313 -3.4476 -0.7862 C ... | [
105.73201751708984,
141.75326538085938,
171.47903442382812,
-156.7842559814453,
-128.38392639160156,
65.63783264160156,
79.53974914550781,
91.2122573852539
] |
0-R0B1G12_24-R15B3G2_0_23 | 0 | 9 | 381 | [
"\n RDKit 3D\n\n 31 35 0 0 0 0 0 0 0 0999 V2000\n 1.6413 -0.5844 0.0950 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.5633 -1.6586 0.4709 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.4661 -2.8117 0.4080 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2945 -2.6582 -0.7857 C ... | [
142.408935546875,
-178.16041564941406,
-164.3563995361328,
-126.68473052978516,
-93.5027084350586,
-46.02671432495117,
-23.932992935180664,
38.19992446899414,
70.63121032714844
] |
0-R0B1G12_24-R8B0G15_0_23 | 0 | 7 | 390 | [
"\n RDKit 3D\n\n 59 65 0 0 0 0 0 0 0 0999 V2000\n 2.8703 2.3517 0.0368 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.1608 1.4821 -0.0149 C 0 0 1 0 0 0 0 0 0 0 0 0\n 5.2641 2.4163 -0.2301 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8088 3.7106 0.2351 C ... | [
155.37677001953125,
83.54380798339844,
149.69573974609375,
174.02774047851562,
-154.44398498535156,
-10.29845905303955,
40.345176696777344
] |
0-R0B1G12_25-R11B3G0_0_21 | 0 | 9 | 397 | [
"\n RDKit 3D\n\n 28 32 0 0 0 0 0 0 0 0999 V2000\n 1.6403 -1.1573 0.7110 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.2738 -0.9392 0.0018 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.1697 -2.2646 -0.4081 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0354 -2.9194 -0.8878 C ... | [
156.3424530029297,
-173.4622802734375,
-134.29537963867188,
-95.83960723876953,
-61.290428161621094,
-16.72031021118164,
0.2426621913909912,
31.788881301879883,
85.90626525878906
] |
0-R0B1G12_25-R2B3G4_0_21 | 0 | 6 | 406 | [
"\n RDKit 3D\n\n 34 40 0 0 0 0 0 0 0 0999 V2000\n -0.2603 -0.6050 -0.8544 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.0295 -1.3204 -1.3010 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.5387 -2.4871 -2.0236 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7976 -2.1989 -2.5396 C ... | [
102.92183685302734,
174.5926971435547,
-145.7159423828125,
-114.26202392578125,
168.06027221679688,
105.6366958618164
] |
0-R0B1G12_26-R1B1G1_0_19 | 0 | 4 | 412 | [
"\n RDKit 3D\n\n 28 32 0 0 0 0 0 0 0 0999 V2000\n 1.6250 -1.4863 -0.5171 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.3573 -1.9044 -1.3143 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.7038 -3.2070 -1.8847 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9201 -3.7230 -1.2672 C ... | [
-74.28948974609375,
-62.731056213378906,
-86.15049743652344,
-64.78182220458984
] |
0-R0B1G12_26-R2B1G6_0_19 | 0 | 3 | 416 | [
"\n RDKit 3D\n\n 34 40 0 0 0 0 0 0 0 0999 V2000\n -1.0008 1.1428 -1.2279 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.5040 0.9421 -0.9363 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.1502 1.5199 -2.1013 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3618 2.6565 -2.5569 C ... | [
46.64289855957031,
-48.76816177368164,
30.138540267944336
] |
0-R0B1G12_27-R13B3G3_0_21 | 0 | 10 | 419 | [
"\n RDKit 3D\n\n 28 32 0 0 0 0 0 0 0 0999 V2000\n 2.1063 -0.1780 0.2388 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.5609 -0.1076 0.0398 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.2090 1.3060 0.2223 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1182 1.7628 1.2547 C ... | [
-129.41830444335938,
-103.67805480957031,
-50.64621353149414,
-28.623271942138672,
13.332623481750488,
37.17742919921875,
84.9446029663086,
128.25616455078125,
152.7698516845703,
-154.1980438232422
] |
0-R0B1G12_28-R0B3G12_0_25 | 0 | 3 | 429 | [
"\n RDKit 3D\n\n 44 51 0 0 0 0 0 0 0 0999 V2000\n -0.0067 -0.6328 0.8255 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.4635 -0.5237 0.2715 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.8237 -1.8980 -0.1382 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5833 -2.4968 -0.5953 C ... | [
-94.50784301757812,
-82.39781188964844,
-65.33039855957031
] |
0-R0B1G12_28-R14B4G0_0_22 | 0 | 5 | 432 | [
"\n RDKit 3D\n\n 29 33 0 0 0 0 0 0 0 0999 V2000\n -1.2318 -2.0458 0.3933 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.0651 -1.2867 -0.0281 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.8653 -2.2317 -0.8135 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5326 -3.5394 -0.2814 C ... | [
160.3114776611328,
173.34022521972656,
-177.34408569335938,
49.53002166748047,
70.05256652832031
] |
0-R0B1G12_28-R16B3G0_0_25 | 0 | 8 | 437 | [
"\n RDKit 3D\n\n 32 36 0 0 0 0 0 0 0 0999 V2000\n -1.4054 -1.2931 -0.9848 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.5812 -2.2282 -0.0423 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.4908 -3.5020 -0.7744 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7896 -3.6547 -1.3954 C ... | [
-70.62031555175781,
-88.76631927490234,
-77.237060546875,
-176.3616180419922,
-138.1779327392578,
23.880611419677734,
60.43185043334961,
86.34555053710938
] |
0-R0B1G12_28-R17B5G2_0_25 | 0 | 6 | 445 | [
"\n RDKit 3D\n\n 33 37 0 0 0 0 0 0 0 0999 V2000\n 1.4234 -0.1656 0.8986 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.0953 0.0967 0.7384 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.4827 0.5037 2.0996 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1488 -0.5187 2.9341 C ... | [
116.68604278564453,
142.15257263183594,
165.23587036132812,
-161.7137451171875,
57.493568420410156,
83.18585205078125
] |
0-R0B1G12_28-R8B5G15_0_25 | 0 | 5 | 451 | [
"\n RDKit 3D\n\n 61 67 0 0 0 0 0 0 0 0999 V2000\n 3.2527 -0.9554 -1.1871 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.2671 0.1614 -1.5393 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.0961 0.3752 -2.9631 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7512 -0.8685 -3.6236 C ... | [
48.79724884033203,
-54.35062789916992,
-30.51246452331543,
18.586483001708984,
51.83903503417969
] |
0-R0B1G12_28-R9B4G0_0_22 | 0 | 8 | 456 | [
"\n RDKit 3D\n\n 29 33 0 0 0 0 0 0 0 0999 V2000\n -1.3824 1.0741 0.9559 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.1785 1.4489 0.0112 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.5297 2.7572 -0.5365 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0914 3.4884 0.5795 C ... | [
-92.5971450805664,
-84.72488403320312,
-78.46165466308594,
-46.99625015258789,
-24.79315185546875,
-4.570838451385498,
24.90852928161621,
51.103092193603516
] |
0-R0B1G12_29-R0B0G6_0_24 | 0 | 6 | 464 | [
"\n RDKit 3D\n\n 44 51 0 0 0 0 0 0 0 0999 V2000\n -0.9837 -1.2048 -2.2367 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.5363 0.1276 -1.6699 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.1802 1.1395 -2.6694 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5360 0.5376 -3.8219 C ... | [
-118.39744567871094,
138.1368408203125,
63.594696044921875,
105.25879669189453,
-40.48984909057617,
72.1327896118164
] |
0-R0B1G12_29-R0B3G12_0_19 | 0 | 2 | 470 | [
"\n RDKit 3D\n\n 40 47 0 0 0 0 0 0 0 0999 V2000\n -1.2389 3.0574 -0.0805 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.2703 1.9246 0.1198 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.3717 2.5770 0.8236 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7852 3.6166 1.6730 C ... | [
62.2310905456543,
61.0131721496582
] |
0-R0B1G12_29-R15B3G2_0_19 | 0 | 4 | 472 | [
"\n RDKit 3D\n\n 29 33 0 0 0 0 0 0 0 0999 V2000\n -1.2929 -1.9190 -0.4055 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.0717 -0.9917 -0.3323 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.0079 -0.4488 -1.6874 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5386 -1.3850 -2.6551 C ... | [
-59.551326751708984,
-30.780536651611328,
-14.612168312072754,
-6.673794746398926
] |
0-R0B1G12_29-R16B3G0_0_19 | 0 | 4 | 476 | [
"\n RDKit 3D\n\n 28 32 0 0 0 0 0 0 0 0999 V2000\n 2.0613 -0.7243 0.2474 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.0487 -1.2411 -0.8332 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.7662 -2.2586 -1.5965 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7836 -2.7985 -0.7134 C ... | [
-110.66121673583984,
-102.3204116821289,
-99.45858764648438,
-125.99810791015625
] |
0-R0B1G12_29-R8B7G15_0_24 | 0 | 9 | 480 | [
"\n RDKit 3D\n\n 61 67 0 0 0 0 0 0 0 0999 V2000\n 3.1679 -0.5035 -1.8680 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.8856 -0.1786 -0.5369 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.6928 0.9717 -0.9458 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2360 0.7216 -2.2573 C ... | [
93.24169921875,
-71.16413879394531,
60.197139739990234,
-39.62578582763672,
-1.5288740396499634,
36.94321060180664,
-174.8769073486328,
91.71248626708984,
162.8413848876953
] |
0-R0B1G12_3-R0B3G12_0_19 | 0 | 1 | 489 | [
"\n RDKit 3D\n\n 38 45 0 0 0 0 0 0 0 0999 V2000\n -0.7045 1.0271 0.7312 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.0062 0.2542 0.3721 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.1309 -0.7934 1.4115 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2004 -0.4522 2.4760 C ... | [
59.253929138183594
] |
0-R0B1G12_3-R15B4G2_0_19 | 0 | 3 | 490 | [
"\n RDKit 3D\n\n 27 31 0 0 0 0 0 0 0 0999 V2000\n 1.4642 -0.9001 1.9769 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.2734 -0.2446 1.2262 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.7915 1.0228 0.6722 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0706 1.3316 1.2985 C ... | [
62.68732452392578,
39.585777282714844,
44.44120788574219
] |
0-R0B1G12_3-R17B3G2_0_23 | 0 | 6 | 493 | [
"\n RDKit 3D\n\n 31 35 0 0 0 0 0 0 0 0999 V2000\n -0.9410 -0.6440 -0.9697 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.1457 -1.7503 -0.9575 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.6194 -2.9889 -1.0089 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7185 -2.7392 -1.9373 C ... | [
101.9807357788086,
135.54493713378906,
-148.5025634765625,
-120.12020874023438,
-88.18970489501953,
97.68551635742188
] |
0-R0B1G12_3-R3B3G0_0_19 | 0 | 2 | 499 | [
"\n RDKit 3D\n\n 30 35 0 0 0 0 0 0 0 0999 V2000\n 0.7000 -0.7447 0.6765 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.1899 0.5126 0.8371 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.9515 0.2804 2.0646 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6243 -1.0134 2.6442 C ... | [
64.11197662353516,
60.28955841064453
] |
0-R0B1G12_3-R5B3G8_0_23 | 0 | 5 | 501 | [
"\n RDKit 3D\n\n 45 51 0 0 0 0 0 0 0 0999 V2000\n 0.4716 0.4484 0.6078 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.0107 0.3160 0.3201 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.5589 1.6343 0.6275 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5282 2.5765 0.2461 C ... | [
-107.78734588623047,
-92.08623504638672,
-60.164154052734375,
-23.105182647705078,
-119.49231719970703
] |
0-R0B1G12_3-R9B2G0_0_19 | 0 | 2 | 506 | [
"\n RDKit 3D\n\n 27 31 0 0 0 0 0 0 0 0999 V2000\n -2.1036 -1.4724 -1.4308 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.7228 -1.1149 -0.8437 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.1854 -2.1336 -1.3838 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5827 -3.3463 -1.6543 C ... | [
-174.88844299316406,
-170.25611877441406
] |
0-R0B1G12_30-R16B4G0_0_24 | 0 | 8 | 508 | [
"\n RDKit 3D\n\n 32 36 0 0 0 0 0 0 0 0999 V2000\n -1.4821 -0.6070 0.2632 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.4440 0.0519 1.2133 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.2006 0.6870 2.2857 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2858 -0.2316 2.5861 C ... | [
-40.85963821411133,
91.81303405761719,
-60.50112533569336,
-41.56157302856445,
-19.602554321289062,
18.386606216430664,
40.769798278808594,
57.52626037597656
] |
0-R0B1G12_31-R11B3G0_0_21 | 0 | 6 | 516 | [
"\n RDKit 3D\n\n 29 33 0 0 0 0 0 0 0 0999 V2000\n -1.3475 0.3889 -1.1584 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.1961 0.4568 -1.0594 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.6254 0.5218 -2.4526 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3272 1.4159 -3.1061 C ... | [
-103.06031036376953,
-24.518444061279297,
12.725306510925293,
53.2343864440918,
45.24448776245117,
-120.51284790039062
] |
0-R0B1G12_31-R14B4G0_0_24 | 0 | 4 | 522 | [
"\n RDKit 3D\n\n 32 36 0 0 0 0 0 0 0 0999 V2000\n -1.6415 -0.9728 0.3520 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.1780 -1.4117 0.6362 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.2779 -2.8466 0.9205 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5264 -3.0258 1.6533 C ... | [
138.2998504638672,
159.75161743164062,
-170.68624877929688,
-30.582021713256836
] |
0-R0B1G12_31-R4B3G1_0_21 | 0 | 3 | 526 | [
"\n RDKit 3D\n\n 38 44 0 0 0 0 0 0 0 0999 V2000\n -0.0530 0.8438 0.8518 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.5058 0.9430 0.7587 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.7693 2.3543 0.5069 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7641 2.7358 -0.4680 C ... | [
179.59669494628906,
-126.76895141601562,
88.38339233398438
] |
0-R0B1G12_31-R5B4G8_0_24 | 0 | 5 | 529 | [
"\n RDKit 3D\n\n 46 52 0 0 0 0 0 0 0 0999 V2000\n 1.0642 0.3201 -0.4760 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.0629 1.4067 0.0122 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.6439 1.8870 -1.2422 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5532 1.9534 -2.1930 C ... | [
-141.401123046875,
26.423320770263672,
-72.51778411865234,
-40.03291702270508,
20.850996017456055
] |
0-R0B1G12_32-R10B4G0_0_19 | 0 | 1 | 534 | [
"\n RDKit 3D\n\n 28 32 0 0 0 0 0 0 0 0999 V2000\n -1.7515 -0.3270 -1.3843 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.3300 -0.6190 -0.8481 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.3410 -1.2910 -1.9557 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6606 -2.1446 -2.5852 C ... | [
66.16299438476562
] |
0-R0B1G12_32-R14B4G0_0_19 | 0 | 1 | 535 | [
"\n RDKit 3D\n\n 29 33 0 0 0 0 0 0 0 0999 V2000\n 1.3861 -1.2404 -0.5273 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.0552 -1.0102 -0.0179 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.6062 -2.3620 0.2142 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4119 -3.3303 -0.1690 C ... | [
-66.13240814208984
] |
0-R0B1G12_32-R17B3G0_0_19 | 0 | 3 | 536 | [
"\n RDKit 3D\n\n 29 33 0 0 0 0 0 0 0 0999 V2000\n 1.5860 0.4428 -1.0603 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.1831 0.2945 -0.4132 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.1221 -1.1293 -0.6224 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3424 -1.4306 -1.9676 C ... | [
-41.82330322265625,
-11.767562866210938,
-90.69003295898438
] |
0-R0B1G12_32-R17B4G2_0_19 | 0 | 5 | 539 | [
"\n RDKit 3D\n\n 29 33 0 0 0 0 0 0 0 0999 V2000\n 1.4310 -1.2492 1.1859 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.1533 -0.7271 0.4752 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.1694 -1.3579 -0.8434 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6261 -2.7128 -0.5858 C ... | [
-138.7220458984375,
-119.05937957763672,
141.13662719726562,
-133.16073608398438,
-171.781982421875
] |
0-R0B1G12_33-R10B0G0_0_22 | 0 | 6 | 544 | [
"\n RDKit 3D\n\n 31 35 0 0 0 0 0 0 0 0999 V2000\n -1.5944 -1.4534 0.5647 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.1286 -1.8657 0.2337 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.2396 -3.2183 -0.3199 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6108 -3.6824 -0.2792 C ... | [
-100.48715209960938,
-66.07122802734375,
-26.23331642150879,
8.41386890411377,
45.99534606933594,
-104.09491729736328
] |
0-R0B1G12_33-R13B2G3_0_22 | 0 | 9 | 550 | [
"\n RDKit 3D\n\n 33 37 0 0 0 0 0 0 0 0999 V2000\n -1.1873 -1.3966 -1.5570 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.1187 -1.0117 -0.4871 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.0806 -2.2367 0.3026 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2491 -2.7955 0.4351 C ... | [
175.82449340820312,
-170.36947631835938,
98.37482452392578,
-128.23593139648438,
-174.4578094482422,
-151.7679901123047,
4.208132743835449,
51.34628677368164,
85.17427825927734
] |
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