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 |
|---|---|---|---|---|---|
9-R9B3G0_34-R6B3G10_0_9 | 9 | 12 | 630,427 | [
"\n RDKit 3D\n\n 35 38 0 0 0 0 0 0 0 0999 V2000\n 4.6722 -0.2260 1.4162 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5317 -0.3335 2.4299 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7153 -0.5173 1.9006 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6797 -0.5555 0.5420 C ... | [
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9-R9B3G0_34-R7B2G14_0_9 | 9 | 11 | 630,439 | [
"\n RDKit 3D\n\n 43 46 0 0 0 0 0 0 0 0999 V2000\n -1.0850 3.8084 1.2021 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9711 4.6807 1.6874 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5917 5.2071 0.6600 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1075 4.7521 -0.5254 C ... | [
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9-R9B3G0_35-R0B2G12_0_8 | 9 | 1 | 630,450 | [
"\n RDKit 3D\n\n 28 32 0 0 0 0 0 0 0 0999 V2000\n 3.3600 0.8531 -0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3527 1.4829 0.0564 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4671 0.8398 -0.2479 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2467 -0.2108 -1.0703 C ... | [
-159.16592407226562
] |
9-R9B3G0_35-R15B1G2_0_8 | 9 | 1 | 630,451 | [
"\n RDKit 3D\n\n 17 18 0 0 0 0 0 0 0 0999 V2000\n 1.2170 -0.2755 0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3555 -0.9727 0.1571 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3347 -0.1148 0.4108 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8772 1.1309 0.6785 C ... | [
-173.45606994628906
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9-R9B3G0_35-R15B2G2_0_8 | 9 | 2 | 630,452 | [
"\n RDKit 3D\n\n 17 18 0 0 0 0 0 0 0 0999 V2000\n 1.4646 0.0915 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4039 0.6004 0.9339 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4151 -0.2532 0.9146 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1770 -1.3133 0.1106 C ... | [
16.916288375854492,
176.8380584716797
] |
9-R9B3G0_35-R17B2G0_0_8 | 9 | 2 | 630,454 | [
"\n RDKit 3D\n\n 17 18 0 0 0 0 0 0 0 0999 V2000\n 1.5311 0.0219 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1849 0.9074 -1.0471 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4674 0.5766 -0.9844 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6802 -0.5050 -0.2001 C ... | [
-13.665253639221191,
157.434814453125
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9-R9B3G0_35-R18B0G0_0_11 | 9 | 12 | 630,456 | [
"\n RDKit 3D\n\n 20 21 0 0 0 0 0 0 0 0999 V2000\n 0.7483 -0.0902 0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1397 -1.2263 0.9745 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4560 -1.2613 0.8839 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9588 -0.1652 0.2623 C ... | [
19.291845321655273,
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9-R9B3G0_35-R5B2G8_0_8 | 9 | 3 | 630,468 | [
"\n RDKit 3D\n\n 31 34 0 0 0 0 0 0 0 0999 V2000\n 4.0152 -0.1550 -0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0706 0.4272 -1.4693 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8567 -0.5569 -1.8823 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3543 -1.7754 -1.5785 C ... | [
-170.93887329101562,
-174.71099853515625,
152.401123046875
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9-R9B3G0_35-R6B1G10_0_8 | 9 | 1 | 630,471 | [
"\n RDKit 3D\n\n 35 38 0 0 0 0 0 0 0 0999 V2000\n -2.8991 -0.5818 -0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3440 0.6015 0.2309 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3016 1.3554 0.7496 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4835 0.6985 0.8039 C ... | [
-148.7865753173828
] |
9-R9B3G0_36-R15B2G2_0_9 | 9 | 14 | 630,472 | [
"\n RDKit 3D\n\n 17 18 0 0 0 0 0 0 0 0999 V2000\n 0.8280 0.6566 0.8935 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5692 1.4260 1.6936 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7926 1.4054 1.2281 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9039 0.6310 0.1205 C ... | [
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9-R9B3G0_36-R2B1G4_0_12 | 9 | 7 | 630,486 | [
"\n RDKit 3D\n\n 28 31 0 0 0 0 0 0 0 0999 V2000\n 1.3866 -0.3697 -0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0980 0.5332 -1.3743 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9098 1.5442 -1.2060 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6448 1.4358 -0.0719 C ... | [
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9-R9B3G0_36-R2B3G6_0_9 | 9 | 12 | 630,493 | [
"\n RDKit 3D\n\n 24 27 0 0 0 0 0 0 0 0999 V2000\n 2.9291 -0.8544 0.8111 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0891 -1.4877 0.6402 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0209 -0.5682 0.6420 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5165 0.6863 0.7834 C ... | [
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9-R9B3G0_37-R0B2G6_0_9 | 9 | 12 | 630,505 | [
"\n RDKit 3D\n\n 28 32 0 0 0 0 0 0 0 0999 V2000\n 1.1831 -1.7780 -0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4066 -2.2902 -0.9372 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8080 -2.5942 0.2729 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8894 -2.2715 1.2213 C ... | [
40.333457946777344,
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9-R9B3G0_37-R14B1G0_0_12 | 9 | 5 | 630,517 | [
"\n RDKit 3D\n\n 21 22 0 0 0 0 0 0 0 0999 V2000\n 0.5148 -0.1917 -0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3252 0.7909 -1.3056 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4425 1.4707 -1.3849 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3452 1.0874 -0.4517 C ... | [
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9-R9B3G0_37-R18B1G0_0_12 | 9 | 6 | 630,522 | [
"\n RDKit 3D\n\n 20 21 0 0 0 0 0 0 0 0999 V2000\n -0.0752 0.1880 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1397 0.7816 -1.4998 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0291 0.6285 -2.0745 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9295 0.0327 -1.2576 C ... | [
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9-R9B3G0_38-R12B1G0_0_13 | 9 | 14 | 630,528 | [
"\n RDKit 3D\n\n 16 17 0 0 0 0 0 0 0 0999 V2000\n -0.3237 0.5056 0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6832 1.5515 1.0725 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9113 1.8500 0.7192 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3864 1.0333 -0.2596 C ... | [
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9-R9B3G0_38-R12B2G0_0_13 | 9 | 12 | 630,542 | [
"\n RDKit 3D\n\n 16 17 0 0 0 0 0 0 0 0999 V2000\n -0.6236 -0.2301 -0.4182 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0982 -1.4764 -0.3716 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3979 -1.3780 -0.2699 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8226 -0.0868 -0.2154 C ... | [
18.874635696411133,
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9-R9B3G0_38-R3B1G0_0_13 | 9 | 15 | 630,554 | [
"\n RDKit 3D\n\n 20 22 0 0 0 0 0 0 0 0999 V2000\n 2.0394 -0.6256 0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0570 -1.3177 1.4292 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1540 -0.7437 0.9924 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8987 0.3053 0.1632 C ... | [
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103.61529541015625,
128.73492431640625,
153.3349304... |
9-R9B3G0_38-R4B2G1_0_13 | 9 | 12 | 630,569 | [
"\n RDKit 3D\n\n 27 30 0 0 0 0 0 0 0 0999 V2000\n 3.7871 -0.5354 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4937 -1.5468 0.4169 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7074 -1.4269 -0.0696 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8281 -0.3701 -0.9168 C ... | [
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9-R9B3G0_38-R8B2G15_0_13 | 9 | 14 | 630,581 | [
"\n RDKit 3D\n\n 45 48 0 0 0 0 0 0 0 0999 V2000\n -2.0512 -5.7107 0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6119 -6.5507 -0.5758 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1965 -7.7050 -0.3413 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0046 -7.6668 0.7530 C ... | [
177.62889099121094,
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151.15489196777344,
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9-R9B3G0_39-R0B4G4_0_9 | 9 | 13 | 630,595 | [
"\n RDKit 3D\n\n 28 32 0 0 0 0 0 0 0 0999 V2000\n 4.1488 0.4617 0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3876 1.7180 0.6947 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6754 1.7893 0.9370 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3080 0.5993 0.7524 C ... | [
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9-R9B3G0_39-R15B4G2_0_9 | 9 | 15 | 630,608 | [
"\n RDKit 3D\n\n 17 18 0 0 0 0 0 0 0 0999 V2000\n -1.6860 -0.1322 -0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3142 -0.4698 -1.6546 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5767 -0.6285 -1.3465 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8209 -0.4036 -0.0301 C ... | [
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9-R9B3G0_39-R16B1G0_0_12 | 9 | 11 | 630,623 | [
"\n RDKit 3D\n\n 20 21 0 0 0 0 0 0 0 0999 V2000\n 0.2999 -0.2028 0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8831 -0.5407 1.9223 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1719 -0.4976 1.7152 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4850 -0.1368 0.4441 C ... | [
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135.01780700683594,
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9-R9B3G0_39-R6B4G10_0_9 | 9 | 12 | 630,634 | [
"\n RDKit 3D\n\n 35 38 0 0 0 0 0 0 0 0999 V2000\n 5.3341 -0.3246 -0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7996 0.3028 -1.5178 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0995 0.3819 -1.3708 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5233 -0.1283 -0.1838 C ... | [
3.2945377826690674,
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9-R9B3G0_39-R9B2G0_0_9 | 9 | 11 | 630,646 | [
"\n RDKit 3D\n\n 17 18 0 0 0 0 0 0 0 0999 V2000\n -0.2539 0.2712 -0.8021 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9655 0.3192 -1.9348 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2202 0.3081 -1.5835 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3892 0.2413 -0.2348 C ... | [
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9-R9B4G0_11-R9B3G0_0_8 | 9 | 4 | 630,657 | [
"\n RDKit 3D\n\n 16 17 0 0 0 0 0 0 0 0999 V2000\n -0.8906 -0.7085 -0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9250 -2.0247 -0.1999 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2030 -2.3740 -0.2070 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0228 -1.3246 -0.3526 C ... | [
174.03317260742188,
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9-R9B4G0_12-R0B1G4_0_8 | 9 | 3 | 630,661 | [
"\n RDKit 3D\n\n 27 31 0 0 0 0 0 0 0 0999 V2000\n -3.3338 0.5303 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0398 1.8004 -0.0270 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6943 2.1497 1.0701 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2930 1.1074 1.6627 C ... | [
-165.68724060058594,
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9-R9B4G0_14-R11B2G0_0_8 | 9 | 4 | 630,664 | [
"\n RDKit 3D\n\n 17 18 0 0 0 0 0 0 0 0999 V2000\n -2.2554 -0.5994 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7242 -1.8001 0.2639 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8798 -1.6174 0.8954 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1806 -0.3154 1.0453 C ... | [
-118.68574523925781,
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9-R9B4G0_14-R11B3G0_0_8 | 9 | 4 | 630,668 | [
"\n RDKit 3D\n\n 17 18 0 0 0 0 0 0 0 0999 V2000\n -1.9007 0.4362 0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6292 1.7164 0.0641 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7862 2.3679 0.1321 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8319 1.5423 0.2799 C ... | [
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9-R9B4G0_14-R17B3G0_0_8 | 9 | 3 | 630,672 | [
"\n RDKit 3D\n\n 16 17 0 0 0 0 0 0 0 0999 V2000\n -1.7882 0.4740 -0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8564 1.7373 -0.0073 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1386 2.0125 0.1961 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9178 0.9271 0.0807 C ... | [
-70.89029693603516,
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9-R9B4G0_14-R2B3G6_0_8 | 9 | 3 | 630,675 | [
"\n RDKit 3D\n\n 23 26 0 0 0 0 0 0 0 0999 V2000\n 2.9787 -0.7129 -0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9190 -1.8150 -0.8922 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1348 -2.3600 -0.8551 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9752 -1.6781 -0.0654 C ... | [
-139.4494171142578,
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] |
9-R9B4G0_14-R9B2G0_0_8 | 9 | 3 | 630,678 | [
"\n RDKit 3D\n\n 16 17 0 0 0 0 0 0 0 0999 V2000\n -1.1729 -0.4572 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3810 -1.6421 0.6048 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4090 -1.5046 1.4430 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9077 -0.2607 1.4415 C ... | [
-117.10588836669922,
-139.5866241455078,
-76.99955749511719
] |
9-R9B4G0_15-R12B3G0_0_8 | 9 | 2 | 630,681 | [
"\n RDKit 3D\n\n 15 16 0 0 0 0 0 0 0 0999 V2000\n -0.7215 -0.0069 0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1163 0.0021 2.1639 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3346 0.5309 2.1746 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7537 0.8850 0.9500 C ... | [
27.037036895751953,
18.582870483398438
] |
9-R9B4G0_15-R2B3G4_0_8 | 9 | 3 | 630,683 | [
"\n RDKit 3D\n\n 23 26 0 0 0 0 0 0 0 0999 V2000\n 3.3585 0.2232 -0.6937 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6494 -0.2475 -1.9024 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9543 -0.4718 -1.9385 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5285 -0.3114 -0.7380 C ... | [
175.29379272460938,
-160.2631072998047,
-161.10104370117188
] |
9-R9B4G0_15-R5B1G8_0_8 | 9 | 4 | 630,686 | [
"\n RDKit 3D\n\n 30 33 0 0 0 0 0 0 0 0999 V2000\n 3.1272 0.4628 -0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5338 1.2050 0.3291 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4871 1.5828 1.1750 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6843 1.0458 0.8660 C ... | [
-18.31182861328125,
1.5599422454833984,
-3.668125867843628,
2.6757962703704834
] |
9-R9B4G0_16-R10B3G0_0_10 | 9 | 10 | 630,690 | [
"\n RDKit 3D\n\n 15 16 0 0 0 0 0 0 0 0999 V2000\n -0.7596 0.7184 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4619 1.2429 -0.9448 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7200 0.8451 -0.7652 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8610 0.0511 0.3020 C ... | [
19.601011276245117,
54.119361877441406,
100.08435821533203,
124.37583923339844,
159.98989868164062,
-176.7695770263672,
-157.75685119628906,
-119.71015930175781,
-87.95228576660156,
-63.10791015625
] |
9-R9B4G0_16-R14B0G0_0_10 | 9 | 12 | 630,700 | [
"\n RDKit 3D\n\n 16 17 0 0 0 0 0 0 0 0999 V2000\n -1.2593 0.0690 0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7732 0.8571 -0.2457 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0511 0.5001 -0.3799 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3794 -0.5356 0.4004 C ... | [
23.841659545898438,
45.21363830566406,
63.36103057861328,
96.9242935180664,
142.99745178222656,
165.85572814941406,
-165.70082092285156,
-118.01725769042969,
-90.96470642089844,
-76.51062774658203,
-27.42987060546875,
-6.717185974121094
] |
9-R9B4G0_16-R14B3G0_0_10 | 9 | 8 | 630,712 | [
"\n RDKit 3D\n\n 16 17 0 0 0 0 0 0 0 0999 V2000\n -1.2526 -0.6091 -0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9456 -1.1575 -1.1079 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7405 -0.1989 -1.5847 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6074 0.9604 -0.9267 C ... | [
-1.2437764406204224,
21.516971588134766,
55.370731353759766,
83.55780029296875,
-101.06352233886719,
-69.95393371582031,
-43.3057975769043,
-25.04336166381836
] |
9-R9B4G0_16-R2B0G6_0_10 | 9 | 11 | 630,720 | [
"\n RDKit 3D\n\n 23 26 0 0 0 0 0 0 0 0999 V2000\n 2.7724 -0.2225 -0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2233 -0.4273 -1.8088 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5531 -0.3620 -1.7333 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9880 -0.0671 -0.5006 C ... | [
-4.021462440490723,
12.758549690246582,
37.412010192871094,
84.74781799316406,
141.608154296875,
165.3779754638672,
-159.28717041015625,
-131.55125427246094,
-96.88640594482422,
-82.32062530517578,
-32.79198455810547
] |
9-R9B4G0_17-R1B2G1_0_8 | 9 | 4 | 630,731 | [
"\n RDKit 3D\n\n 17 18 0 0 0 0 0 0 0 0999 V2000\n 1.9830 1.0388 0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8981 1.2982 1.6100 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9597 0.7257 2.1801 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7414 0.0961 1.2911 C ... | [
-0.1797936111688614,
-6.393795490264893,
10.507203102111816,
35.46147537231445
] |
9-R9B4G0_17-R9B3G0_0_8 | 9 | 4 | 630,735 | [
"\n RDKit 3D\n\n 16 17 0 0 0 0 0 0 0 0999 V2000\n 1.3499 0.6554 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8052 1.8920 -0.0504 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1079 1.8189 -0.2967 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5517 0.5542 -0.3372 C ... | [
98.30281829833984,
25.830127716064453,
60.183326721191406,
68.68519592285156
] |
9-R9B4G0_19-R6B1G10_0_8 | 9 | 2 | 630,739 | [
"\n RDKit 3D\n\n 34 37 0 0 0 0 0 0 0 0999 V2000\n -0.5126 3.7321 -1.9542 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2686 4.1557 -2.9319 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0829 5.0539 -2.3871 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8740 5.2135 -1.0692 C ... | [
-48.2650032043457,
-22.921907424926758
] |
9-R9B4G0_20-R11B1G0_0_8 | 9 | 2 | 630,741 | [
"\n RDKit 3D\n\n 17 18 0 0 0 0 0 0 0 0999 V2000\n 1.3593 0.5253 -0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9319 1.7532 -0.4246 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0164 2.4702 -0.6754 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1483 1.7415 -0.6083 C ... | [
177.19839477539062,
-174.07923889160156
] |
9-R9B4G0_20-R2B1G4_0_8 | 9 | 5 | 630,743 | [
"\n RDKit 3D\n\n 23 26 0 0 0 0 0 0 0 0999 V2000\n 2.2750 -0.0065 0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8718 -0.4512 1.3591 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8171 -0.1070 2.2254 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8593 0.5053 1.6414 C ... | [
-132.32147216796875,
-161.47113037109375,
-125.2725830078125,
-129.2147216796875,
-130.6270751953125
] |
9-R9B4G0_20-R6B2G10_0_8 | 9 | 4 | 630,748 | [
"\n RDKit 3D\n\n 34 37 0 0 0 0 0 0 0 0999 V2000\n -2.7521 -3.6179 1.3619 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4291 -4.8669 1.6858 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5533 -5.5507 1.7807 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6196 -4.8350 1.3923 C ... | [
-14.882299423217773,
12.996796607971191,
17.904144287109375,
16.207624435424805
] |
9-R9B4G0_21-R12B1G0_0_8 | 9 | 1 | 630,752 | [
"\n RDKit 3D\n\n 15 16 0 0 0 0 0 0 0 0999 V2000\n -0.3166 -0.5090 0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1680 -1.6294 -0.4070 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3659 -2.0937 -0.6878 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3374 -1.2343 -0.3507 C ... | [
-23.50253677368164
] |
9-R9B4G0_21-R1B1G1_0_8 | 9 | 3 | 630,753 | [
"\n RDKit 3D\n\n 17 18 0 0 0 0 0 0 0 0999 V2000\n 1.2767 0.1469 -0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4278 -0.1699 0.7780 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7247 -0.1270 1.0504 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4525 0.2278 -0.0121 C ... | [
-2.725832223892212,
-18.697540283203125,
41.67067337036133
] |
9-R9B4G0_22-R1B1G1_0_8 | 9 | 4 | 630,756 | [
"\n RDKit 3D\n\n 17 18 0 0 0 0 0 0 0 0999 V2000\n 1.3013 -0.2706 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9284 -1.4941 0.2819 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0188 -2.2416 0.3492 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1352 -1.5237 0.1540 C ... | [
-21.582958221435547,
4.363509654998779,
2.2598206996917725,
6.3428544998168945
] |
9-R9B4G0_23-R17B4G2_0_8 | 9 | 4 | 630,760 | [
"\n RDKit 3D\n\n 16 17 0 0 0 0 0 0 0 0999 V2000\n -1.0395 -0.2281 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7842 -1.5189 -0.1466 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9169 -2.1589 0.1311 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9348 -1.3196 0.3529 C ... | [
85.586669921875,
67.45309448242188,
108.73966217041016,
113.45870971679688
] |
9-R9B4G0_24-R0B3G12_0_8 | 9 | 3 | 630,764 | [
"\n RDKit 3D\n\n 27 31 0 0 0 0 0 0 0 0999 V2000\n -3.7871 -1.2238 0.9879 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2926 -2.4003 1.3093 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3500 -2.5852 0.5281 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5483 -1.5604 -0.3132 C ... | [
-122.17728424072266,
-109.3470458984375,
-101.43673706054688
] |
9-R9B4G0_24-R17B3G2_0_8 | 9 | 3 | 630,767 | [
"\n RDKit 3D\n\n 16 17 0 0 0 0 0 0 0 0999 V2000\n -1.9391 -0.6624 0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1756 -1.7506 -0.4977 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2366 -1.5028 -1.2466 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6074 -0.2126 -1.1935 C ... | [
-31.598649978637695,
15.845426559448242,
25.944068908691406
] |
9-R9B4G0_24-R18B3G0_0_8 | 9 | 2 | 630,770 | [
"\n RDKit 3D\n\n 15 16 0 0 0 0 0 0 0 0999 V2000\n 1.3616 -0.8905 0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2354 -1.8412 0.7188 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4290 -1.2689 0.6792 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3585 0.0494 0.4122 C ... | [
133.26321411132812,
141.48719787597656
] |
9-R9B4G0_24-R5B3G8_0_8 | 9 | 3 | 630,772 | [
"\n RDKit 3D\n\n 30 33 0 0 0 0 0 0 0 0999 V2000\n 3.6504 0.1396 -0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0962 -0.5200 -1.3453 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9236 -0.3996 -2.3810 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0297 0.2954 -2.0770 C ... | [
44.69224166870117,
64.52813720703125,
72.94823455810547
] |
9-R9B4G0_24-R7B3G14_0_8 | 9 | 5 | 630,775 | [
"\n RDKit 3D\n\n 42 45 0 0 0 0 0 0 0 0999 V2000\n 5.8160 -0.8781 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8955 -1.6677 -1.1571 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1816 -1.8247 -1.4231 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9645 -1.0532 -0.6520 C ... | [
-67.39332580566406,
-118.35889434814453,
-99.34077453613281,
-86.59297943115234,
-66.80389404296875
] |
9-R9B4G0_25-R9B3G0_0_10 | 9 | 11 | 630,780 | [
"\n RDKit 3D\n\n 16 17 0 0 0 0 0 0 0 0999 V2000\n -0.4841 -0.5866 1.0189 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2641 -1.2031 1.8930 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5078 -0.8944 1.5668 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5774 -0.0293 0.5426 C ... | [
-3.055600166320801,
39.515602111816406,
70.5207748413086,
91.6693344116211,
105.77233123779297,
141.55979919433594,
-170.14334106445312,
-125.83834075927734,
-80.9416275024414,
-66.69957733154297,
-44.15451431274414
] |
9-R9B4G0_27-R0B3G6_0_10 | 9 | 9 | 630,791 | [
"\n RDKit 3D\n\n 27 31 0 0 0 0 0 0 0 0999 V2000\n 2.6169 -0.4579 -0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7966 -0.0946 -0.7165 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1287 1.0198 -0.0754 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2178 1.3811 0.8419 C ... | [
22.913164138793945,
93.3619613647461,
133.08151245117188,
-173.57505798339844,
-148.99832153320312,
-99.53643035888672,
-79.3632583618164,
-49.563873291015625,
-26.15805435180664
] |
9-R9B4G0_28-R0B4G6_0_11 | 9 | 6 | 630,800 | [
"\n RDKit 3D\n\n 29 33 0 0 0 0 0 0 0 0999 V2000\n 2.8074 0.3607 0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9365 -0.0058 0.9714 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8226 0.9622 0.7622 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3113 1.9656 0.0482 C ... | [
-141.526611328125,
-98.77973175048828,
-54.40914535522461,
-9.218643188476562,
39.31148910522461,
-110.20526123046875
] |
9-R9B4G0_28-R17B5G0_0_11 | 9 | 9 | 630,806 | [
"\n RDKit 3D\n\n 18 19 0 0 0 0 0 0 0 0999 V2000\n -1.6098 0.9769 -0.7539 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6065 2.1969 -0.2597 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8772 2.5287 -0.0428 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7293 1.5710 -0.4242 C ... | [
111.5722885131836,
130.92762756347656,
-177.8407440185547,
-130.8929443359375,
-71.29777526855469,
-31.14326286315918,
12.881826400756836,
44.190670013427734,
67.64727020263672
] |
9-R9B4G0_28-R9B5G0_0_11 | 9 | 8 | 630,815 | [
"\n RDKit 3D\n\n 18 19 0 0 0 0 0 0 0 0999 V2000\n -1.3432 0.4414 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8933 1.6272 -0.1339 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1916 1.4787 0.1167 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5254 0.2084 0.3783 C ... | [
106.04571533203125,
125.7393569946289,
142.30685424804688,
161.49020385742188,
-158.25901794433594,
-126.58171844482422,
-95.29685974121094,
100.83773803710938
] |
9-R9B4G0_31-R15B3G2_0_10 | 9 | 5 | 630,823 | [
"\n RDKit 3D\n\n 17 18 0 0 0 0 0 0 0 0999 V2000\n 1.0960 -0.4459 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7735 -0.5737 1.6195 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5771 0.4871 1.6974 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4768 1.2888 0.6347 C ... | [
-3.9517533779144287,
29.74423599243164,
60.49055099487305,
-114.10816955566406,
-42.472564697265625
] |
9-R9B4G0_31-R17B4G2_0_10 | 9 | 10 | 630,828 | [
"\n RDKit 3D\n\n 17 18 0 0 0 0 0 0 0 0999 V2000\n 1.7651 -0.2187 -0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4175 -0.9805 -1.4000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7133 -0.8418 -1.1156 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9325 0.0040 -0.1093 C ... | [
-1.9816606044769287,
83.16010284423828,
110.91973876953125,
132.0465545654297,
168.09393310546875,
-123.5637435913086,
-109.6663589477539,
-93.2035140991211,
-42.32776641845703,
-27.642292022705078
] |
9-R9B4G0_31-R1B4G1_0_10 | 9 | 10 | 630,838 | [
"\n RDKit 3D\n\n 18 19 0 0 0 0 0 0 0 0999 V2000\n 1.8986 0.8841 0.9774 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2486 2.1196 1.2823 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5615 2.2077 1.0694 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1005 1.0468 0.6981 C ... | [
14.869945526123047,
78.57854461669922,
131.55421447753906,
172.82553100585938,
-165.23548889160156,
-134.73719787597656,
-123.69213104248047,
-104.03086853027344,
-50.29542541503906,
-21.838123321533203
] |
9-R9B4G0_31-R9B4G0_0_10 | 9 | 9 | 630,848 | [
"\n RDKit 3D\n\n 17 18 0 0 0 0 0 0 0 0999 V2000\n -1.1454 0.9868 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6752 2.1800 0.1424 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9551 2.0845 -0.2148 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2725 0.8751 -0.6800 C ... | [
27.078922271728516,
74.65613555908203,
118.9179916381836,
162.23190307617188,
-176.5303192138672,
-125.70022583007812,
-75.6479721069336,
-53.139888763427734,
-31.125078201293945
] |
9-R9B4G0_32-R3B4G0_0_8 | 9 | 6 | 630,857 | [
"\n RDKit 3D\n\n 21 23 0 0 0 0 0 0 0 0999 V2000\n 2.5746 -0.5803 0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3551 -1.2812 1.2862 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5886 -0.8344 1.0669 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6371 0.1134 0.1177 C ... | [
-39.02976608276367,
-55.12688064575195,
-112.33124542236328,
-107.33521270751953,
-88.17829895019531,
-55.156131744384766
] |
9-R9B4G0_33-R17B2G0_0_8 | 9 | 3 | 630,863 | [
"\n RDKit 3D\n\n 17 18 0 0 0 0 0 0 0 0999 V2000\n -1.7365 0.0799 -0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4325 -0.4523 -1.5085 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2477 0.5040 -1.9729 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2187 1.6012 -1.2165 C ... | [
149.3206024169922,
154.85491943359375,
157.5116424560547
] |
9-R9B4G0_33-R2B1G4_0_8 | 9 | 1 | 630,866 | [
"\n RDKit 3D\n\n 24 27 0 0 0 0 0 0 0 0999 V2000\n -1.4371 0.2801 -0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5369 0.9109 -1.7236 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9483 2.1755 -1.8594 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0284 2.4372 -1.1245 C ... | [
-2.8757290840148926
] |
9-R9B4G0_33-R2B1G6_0_8 | 9 | 3 | 630,867 | [
"\n RDKit 3D\n\n 24 27 0 0 0 0 0 0 0 0999 V2000\n -2.4348 -0.1229 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6752 0.1150 0.4148 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2060 -1.0761 0.7209 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3168 -2.0718 0.6155 C ... | [
-15.697012901306152,
24.780223846435547,
19.00780487060547
] |
9-R9B4G0_33-R4B1G1_0_8 | 9 | 4 | 630,870 | [
"\n RDKit 3D\n\n 27 30 0 0 0 0 0 0 0 0999 V2000\n 2.5196 1.1315 -0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3687 2.4525 -0.2171 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0492 2.9294 0.8274 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6134 1.9581 1.5570 C ... | [
165.52029418945312,
172.0186309814453,
-132.25350952148438,
-134.05673217773438
] |
9-R9B4G0_35-R0B1G4_0_8 | 9 | 4 | 630,874 | [
"\n RDKit 3D\n\n 28 32 0 0 0 0 0 0 0 0999 V2000\n -2.1529 0.1769 0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4639 -0.3977 -0.8766 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9985 -1.5894 -0.5870 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9209 -1.8769 0.7173 C ... | [
144.9638214111328,
123.73048400878906,
148.69955444335938,
156.19754028320312
] |
9-R9B4G0_35-R10B2G0_0_8 | 9 | 5 | 630,878 | [
"\n RDKit 3D\n\n 16 17 0 0 0 0 0 0 0 0999 V2000\n -1.4445 0.7557 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0448 1.6875 -0.9794 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1202 2.0776 -0.2701 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2725 1.3824 0.8611 C ... | [
156.38232421875,
163.3632354736328,
163.15640258789062,
158.426513671875,
163.90907287597656
] |
9-R9B4G0_35-R3B1G0_0_8 | 9 | 4 | 630,883 | [
"\n RDKit 3D\n\n 20 22 0 0 0 0 0 0 0 0999 V2000\n -1.4185 -0.6216 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6337 -0.6542 0.1030 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2971 -1.6686 -0.4679 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6157 -2.2144 -1.4759 C ... | [
-1.440199851989746,
2.9918980598449707,
-178.2449951171875,
177.2148895263672
] |
9-R9B4G0_36-R14B3G0_0_9 | 9 | 10 | 630,887 | [
"\n RDKit 3D\n\n 17 18 0 0 0 0 0 0 0 0999 V2000\n -1.8464 -0.3160 0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7942 -1.1456 1.5366 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0458 -1.4313 1.8663 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9336 -0.8127 1.0750 C ... | [
178.89317321777344,
46.593414306640625,
85.44065856933594,
119.44398498535156,
152.23301696777344,
170.9215087890625,
-136.0956573486328,
-79.84417724609375,
-54.22953414916992,
-22.085805892944336
] |
9-R9B4G0_36-R3B3G0_0_9 | 9 | 10 | 630,897 | [
"\n RDKit 3D\n\n 20 22 0 0 0 0 0 0 0 0999 V2000\n -2.1952 0.7377 -0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8287 1.9472 -0.8434 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9419 2.6056 -1.1373 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0422 1.8746 -0.9124 C ... | [
177.8701934814453,
43.34037399291992,
94.02312469482422,
130.46827697753906,
178.3000946044922,
-149.87620544433594,
-130.3240203857422,
-112.33438110351562,
-53.18749237060547,
-32.17197799682617
] |
9-R9B4G0_37-R5B3G8_0_9 | 9 | 11 | 630,907 | [
"\n RDKit 3D\n\n 31 34 0 0 0 0 0 0 0 0999 V2000\n 4.3322 0.3611 0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4689 -0.0833 1.0655 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3548 0.8934 0.9453 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8363 1.9917 0.3831 C ... | [
17.394611358642578,
48.530574798583984,
83.38823699951172,
103.5861587524414,
124.70429229736328,
144.88943481445312,
-161.98524475097656,
-126.32815551757812,
-106.41978454589844,
-84.67608642578125,
-46.61312484741211
] |
9-R9B4G0_37-R9B3G0_0_9 | 9 | 14 | 630,918 | [
"\n RDKit 3D\n\n 17 18 0 0 0 0 0 0 0 0999 V2000\n -1.2262 0.3842 -0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0067 0.7469 -1.5626 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2546 0.5415 -1.1757 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3326 0.0297 0.0590 C ... | [
30.46055793762207,
58.20865249633789,
75.15525817871094,
97.51707458496094,
120.6860580444336,
142.14295959472656,
161.75819396972656,
172.10980224609375,
-152.74093627929688,
-128.45713806152344,
-98.93439483642578,
-59.85947036743164,
-43.60321807861328,
-21.532108306884766
] |
9-R9B4G0_38-R0B1G6_0_13 | 9 | 14 | 630,932 | [
"\n RDKit 3D\n\n 28 32 0 0 0 0 0 0 0 0999 V2000\n 3.5101 -1.0525 0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4605 -1.9754 0.6461 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3888 -1.4953 1.4613 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0982 -0.2609 1.8996 C ... | [
163.65066528320312,
177.3911895751953,
-163.2603759765625,
-135.69517517089844,
-118.40777587890625,
-75.16080474853516,
-59.87919998168945,
-26.991008758544922,
26.41034698486328,
58.092918395996094,
79.38561248779297,
111.63838195800781,
128.28089904785156,
141.40269470214844
] |
9-R9B4G0_39-R10B4G0_0_9 | 9 | 13 | 630,946 | [
"\n RDKit 3D\n\n 16 17 0 0 0 0 0 0 0 0999 V2000\n -1.3927 0.0630 0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9171 0.7445 1.3026 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2103 0.4806 1.3244 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5777 -0.3470 0.3416 C ... | [
0.4748810827732086,
29.160690307617188,
55.10719299316406,
69.8019790649414,
100.68559265136719,
128.52386474609375,
170.12681579589844,
-169.48681640625,
-142.98329162597656,
-113.9234848022461,
-79.4260482788086,
-56.534881591796875,
-21.102819442749023
] |
9-R9B4G0_39-R18B2G0_0_9 | 9 | 9 | 630,959 | [
"\n RDKit 3D\n\n 16 17 0 0 0 0 0 0 0 0999 V2000\n -0.7900 0.0181 -0.8764 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1278 -0.3447 -2.1004 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3217 -0.9185 -2.0065 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7785 -0.9601 -0.7491 C ... | [
50.87882995605469,
68.41878509521484,
87.61398315429688,
130.4702606201172,
178.7122039794922,
-158.01434326171875,
-98.85113525390625,
-62.380279541015625,
-43.326637268066406
] |
9-R9B4G0_39-R7B4G14_0_9 | 9 | 11 | 630,968 | [
"\n RDKit 3D\n\n 43 46 0 0 0 0 0 0 0 0999 V2000\n -1.9626 5.7096 -1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6447 5.7478 -2.3892 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0439 6.9988 -2.5524 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6936 7.7903 -1.5288 C ... | [
2.9153754711151123,
36.08534622192383,
61.529170989990234,
94.35383605957031,
127.25959777832031,
171.3165740966797,
-171.9376220703125,
-141.36044311523438,
-104.64732360839844,
-52.699459075927734,
-24.5626163482666
] |
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