Dear all I have observed some unexpected behaviour with the chiral version of the Morgan Fingerprints in RDKit
When reading the Rogers paper (http://doi.org/10.1021/ci100050t ) I find: "If the atom is a possible stereoatom but is not yet disambiguated, and all attachment atoms have different identifiers, then the atom is marked as disambiguated, and a stereochemical flag is appended to the array, depending on the marked stereochemistry. (Step 4 is only performed if stereochemical fingerprints are requested.)" In this aspect I believe that the rdkit implementation does not follow exactly the ECFP paper. As a test I calculated the pairwise similarity between the enatiomers of butan-2-ol, hexan-3-ol, octan-4-ol, decan-5-ol, ... Eventually the both alkyl chains should grow too long to become disambiguated within the fingerprint radius, there for the chirality on the chiral center should not be recognised any more, and the fingerprint of the enantiomers should become equal to 1, once the chains outgrow the fingerprint radius. Strangely that doesn't happen, as can be seen in the attached notebook, all fingerprints with radius > 0 will always give similarities < 1.0 for the enantiomer pairs. This contrasts with the Pipeline Pilot implementation, where with the similarity of the enantiomers indeed becomes 1.0 once the chains outgrow the fingerprint radius. For your reference I added also fingerprints and similarity values obtained at different ECFP diameters Is this difference in behaviour intentional? I always assumed so far that rdkit Morgan and Pipeline Pilot ECFP would give identical similarity results. With best regards Ansgar Schuffenhauer Senior Investigator I T +41 79 608 9063 ansgar.schuffenha...@novartis.com<mailto:ansgar.schuffenha...@novartis.com> Novartis Pharma AG NIBR Novartis Campus Virchow 16-4.249.09 4056 Basel Switzerland ________________________________ _________________________ CONFIDENTIALITY NOTICE The information contained in this e-mail message is intended only for the exclusive use of the individual or entity named above and may contain information that is privileged, confidential or exempt from disclosure under applicable law. If the reader of this message is not the intended recipient, or the employee or agent responsible for delivery of the message to the intended recipient, you are hereby notified that any dissemination, distribution or copying of this communication is strictly prohibited. If you have received this communication in error, please notify the sender immediately by e-mail and delete the material from any computer. Thank you.
ChiralMorganTest.ipynb
Description: ChiralMorganTest.ipynb
n smiles_a smiles_b ECFP_0#S_B[1] ECFP_0#S_B[2]
ECFP_0#S_B[3] ECFP_0#S_B[4] ECFP_0#S_A[1] ECFP_0#S_A[2] ECFP_0#S_A[3]
ECFP_0#S_A[4] 0 ECFP_2#S_B[1] ECFP_2#S_B[2] ECFP_2#S_B[3]
ECFP_2#S_B[4] ECFP_2#S_B[5] ECFP_2#S_B[6] ECFP_2#S_B[7] ECFP_2#S_B[8]
ECFP_2#S_B[9] ECFP_2#S_B[10] ECFP_2#S_A[1] ECFP_2#S_A[2] ECFP_2#S_A[3]
ECFP_2#S_A[4] ECFP_2#S_A[5] ECFP_2#S_A[6] ECFP_2#S_A[7] ECFP_2#S_A[8]
ECFP_2#S_A[9] ECFP_2#S_A[10] 1 ECFP_4#S_B[1] ECFP_4#S_B[2]
ECFP_4#S_B[3] ECFP_4#S_B[4] ECFP_4#S_B[5] ECFP_4#S_B[6] ECFP_4#S_B[7]
ECFP_4#S_B[8] ECFP_4#S_B[9] ECFP_4#S_B[10] ECFP_4#S_B[11] ECFP_4#S_B[12]
ECFP_4#S_B[13] ECFP_4#S_B[14] ECFP_4#S_B[15] ECFP_4#S_B[16] ECFP_4#S_A[1]
ECFP_4#S_A[2] ECFP_4#S_A[3] ECFP_4#S_A[4] ECFP_4#S_A[5] ECFP_4#S_A[6]
ECFP_4#S_A[7] ECFP_4#S_A[8] ECFP_4#S_A[9] ECFP_4#S_A[10] ECFP_4#S_A[11]
ECFP_4#S_A[12] ECFP_4#S_A[13] ECFP_4#S_A[14] ECFP_4#S_A[15] ECFP_4#S_A[16]
2 ECFP_6#S_B[1] ECFP_6#S_B[2] ECFP_6#S_B[3] ECFP_6#S_B[4]
ECFP_6#S_B[5] ECFP_6#S_B[6] ECFP_6#S_B[7] ECFP_6#S_B[8] ECFP_6#S_B[9]
ECFP_6#S_B[10] ECFP_6#S_B[11] ECFP_6#S_B[12] ECFP_6#S_B[13] ECFP_6#S_B[14]
ECFP_6#S_B[15] ECFP_6#S_B[16] ECFP_6#S_B[17] ECFP_6#S_B[18] ECFP_6#S_B[19]
ECFP_6#S_B[20] ECFP_6#S_B[21] ECFP_6#S_B[22] ECFP_6#S_B[23] ECFP_6#S_A[1]
ECFP_6#S_A[2] ECFP_6#S_A[3] ECFP_6#S_A[4] ECFP_6#S_A[5] ECFP_6#S_A[6]
ECFP_6#S_A[7] ECFP_6#S_A[8] ECFP_6#S_A[9] ECFP_6#S_A[10] ECFP_6#S_A[11]
ECFP_6#S_A[12] ECFP_6#S_A[13] ECFP_6#S_A[14] ECFP_6#S_A[15] ECFP_6#S_A[16]
ECFP_6#S_A[17] ECFP_6#S_A[18] ECFP_6#S_A[19] ECFP_6#S_A[20] ECFP_6#S_A[21]
ECFP_6#S_A[22] ECFP_6#S_A[23] 3 ECFP_8#S_B[1] ECFP_8#S_B[2]
ECFP_8#S_B[3] ECFP_8#S_B[4] ECFP_8#S_B[5] ECFP_8#S_B[6] ECFP_8#S_B[7]
ECFP_8#S_B[8] ECFP_8#S_B[9] ECFP_8#S_B[10] ECFP_8#S_B[11] ECFP_8#S_B[12]
ECFP_8#S_B[13] ECFP_8#S_B[14] ECFP_8#S_B[15] ECFP_8#S_B[16] ECFP_8#S_B[17]
ECFP_8#S_B[18] ECFP_8#S_B[19] ECFP_8#S_B[20] ECFP_8#S_B[21] ECFP_8#S_B[22]
ECFP_8#S_B[23] ECFP_8#S_B[24] ECFP_8#S_B[25] ECFP_8#S_B[26] ECFP_8#S_B[27]
ECFP_8#S_B[28] ECFP_8#S_B[29] ECFP_8#S_B[30] ECFP_8#S_B[31] ECFP_8#S_A[1]
ECFP_8#S_A[2] ECFP_8#S_A[3] ECFP_8#S_A[4] ECFP_8#S_A[5] ECFP_8#S_A[6]
ECFP_8#S_A[7] ECFP_8#S_A[8] ECFP_8#S_A[9] ECFP_8#S_A[10] ECFP_8#S_A[11]
ECFP_8#S_A[12] ECFP_8#S_A[13] ECFP_8#S_A[14] ECFP_8#S_A[15] ECFP_8#S_A[16]
ECFP_8#S_A[17] ECFP_8#S_A[18] ECFP_8#S_A[19] ECFP_8#S_A[20] ECFP_8#S_A[21]
ECFP_8#S_A[22] ECFP_8#S_A[23] ECFP_8#S_A[24] ECFP_8#S_A[25] ECFP_8#S_A[26]
ECFP_8#S_A[27] ECFP_8#S_A[28] ECFP_8#S_A[29] ECFP_8#S_A[30] ECFP_8#S_A[31]
4
0 C[C@@H](O)CC C[C@H](O)CC 734603939 -1910270391
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1493408312
0.666666666666667
1 CC[C@@H](O)CCC CC[C@H](O)CCC 734603939 1559650422
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734603939
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734603939 1559650422
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2023785560 -1790802833 -1793471910 -1058265749 -789865167
767803027 -83879862 909172200
0.764705882352941
2 CCC[C@@H](O)CCCC CCC[C@H](O)CCCC 734603939 1559650422
-1910270391 -1884411803 734603939 1559650422 -1910270391
-1884411803 1 734603939 1559650422 -1910270391
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825417534 -86640970 441911862 -2144275484 -1166612082
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-1598563128 764414169 825417534 -86640970 441911862
-922721817 -1166612082 -889426564
0.904761904761905 734603939 1559650422 -1910270391
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2023785560 -1792133435 -83879862 767803027 -1598563128
764414169 825417534 -86640970 441911862 -2144275484
-1166612082 -889426564 563730331
734603939 1559650422
-1910270391 -1884411803 863188371 -1793471910 -1790802833
196083830 2023785560 -1792133435 -83879862 767803027
-1598563128 764414169 825417534 -86640970 441911862
-922721817 -1166612082 -889426564 563681697
0.826086956521739
3 CCCC[C@@H](O)CCCCC CCCC[C@H](O)CCCCC 734603939
1559650422 -1910270391 -1884411803 734603939 1559650422
-1910270391 -1884411803 1 734603939 1559650422
-1910270391 -1884411803 863188371 -1793471910 -1792133435
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-1910270391 -1884411803 863188371 -1793471910 -1792133435
-1790802833 196083830 2023785560 1 734603939
1559650422 -1910270391 -1884411803 863188371 -1793471910
-1792133435 -1790802833 196083830 2023785560 -86640970
825417534 764414169 -1598563128 -2119919996 822656426
734603939 1559650422 -1910270391 -1884411803 863188371
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822656426 1 734603939 1559650422 -1910270391
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196083830 2023785560 -86640970 825417534 764414169
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734603939 1559650422 -1910270391 -1884411803 863188371
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822656426 -889426564 -1166612082 -814892120 573768907
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764414169 -1598563128 -2119919996 822656426 -889426564
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565465253 -1187445279 -697702822 1278705578
734603939 1559650422 -1910270391
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-814892120 573768907 492693436 38119919 565465253
-1669140260 -697702822 1278705578
0.925925925925926
4 CCCCC[C@@H](O)CCCCCC CCCCC[C@H](O)CCCCCC 734603939
1559650422 -1910270391 -1884411803 734603939 1559650422
-1910270391 -1884411803 1 734603939 1559650422
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764414169 -1598563128 -2122681104 38119919 492693436
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-65356119 484902630 1837523319 1
5 CCCCCC[C@@H](O)CCCCCCC CCCCCC[C@H](O)CCCCCCC 734603939
1559650422 -1910270391 -1884411803 734603939 1559650422
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1
6 CCCCCCC[C@@H](O)CCCCCCCC CCCCCCC[C@H](O)CCCCCCCC 734603939
1559650422 -1910270391 -1884411803 734603939 1559650422
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573768907 -814892120 -1865963840 1 734603939
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822656426 -2122681104 -2119919996 764414169 -1598563128
34879675 -2116439685 1270177268 -1907243391 573768907
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573768907 -814892120 -1865963840 173105456 1110695697
799764439 -65356119 359527728 410665766 978755590
132589152 1
7 CCCCCCCC[C@@H](O)CCCCCCCCC CCCCCCCC[C@H](O)CCCCCCCCC
734603939 1559650422 -1910270391 -1884411803 734603939
1559650422 -1910270391 -1884411803 1 734603939
1559650422 -1910270391 -1884411803 863188371 -1793471910
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1559650422 -1910270391 -1884411803 863188371 -1793471910
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734603939 1559650422 -1910270391 -1884411803 863188371
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-1598563128 734603939 1559650422 -1910270391 -1884411803
863188371 -1793471910 -1792133435 -1790802833 196083830
2023785560 -86640970 822656426 -2122681104 -2119919996
764414169 -1598563128 1 734603939 1559650422
-1910270391 -1884411803 863188371 -1793471910 -1792133435
-1790802833 196083830 2023785560 -86640970 822656426
-2122681104 -2119919996 764414169 -1598563128 34879675
-2116439685 -1865963840 1270177268 -1907243391 573768907
-814892120 734603939 1559650422 -1910270391 -1884411803
863188371 -1793471910 -1792133435 -1790802833 196083830
2023785560 -86640970 822656426 -2122681104 -2119919996
764414169 -1598563128 34879675 -2116439685 -1865963840
1270177268 -1907243391 573768907 -814892120 1
734603939 1559650422 -1910270391 -1884411803 863188371
-1793471910 -1792133435 -1790802833 196083830 2023785560
-86640970 822656426 -2122681104 -2119919996 764414169
-1598563128 34879675 -2116439685 -1865963840 1270177268
-1907243391 573768907 -814892120 132589152 978755590
410665766 799764439 -65356119 359527728 976508571
557561910 734603939 1559650422 -1910270391 -1884411803
863188371 -1793471910 -1792133435 -1790802833 196083830
2023785560 -86640970 822656426 -2122681104 -2119919996
764414169 -1598563128 34879675 -2116439685 -1865963840
1270177268 -1907243391 573768907 -814892120 132589152
978755590 410665766 799764439 -65356119 359527728
976508571 557561910 1
8 CCCCCCCCC[C@@H](O)CCCCCCCCCC CCCCCCCCC[C@H](O)CCCCCCCCCC
734603939 1559650422 -1910270391 -1884411803 734603939
1559650422 -1910270391 -1884411803 1 734603939
1559650422 -1910270391 -1884411803 863188371 -1793471910
-1792133435 -1790802833 196083830 2023785560 734603939
1559650422 -1910270391 -1884411803 863188371 -1793471910
-1792133435 -1790802833 196083830 2023785560 1
734603939 1559650422 -1910270391 -1884411803 863188371
-1793471910 -1792133435 -1790802833 196083830 2023785560
-86640970 822656426 -2122681104 -2119919996 764414169
-1598563128 734603939 1559650422 -1910270391 -1884411803
863188371 -1793471910 -1792133435 -1790802833 196083830
2023785560 -86640970 822656426 -2122681104 -2119919996
764414169 -1598563128 1 734603939 1559650422
-1910270391 -1884411803 863188371 -1793471910 -1792133435
-1790802833 196083830 2023785560 -86640970 822656426
-2122681104 -2119919996 764414169 -1598563128 34879675
-2116439685 -1865963840 1270177268 -1907243391 573768907
-814892120 734603939 1559650422 -1910270391 -1884411803
863188371 -1793471910 -1792133435 -1790802833 196083830
2023785560 -86640970 822656426 -2122681104 -2119919996
764414169 -1598563128 34879675 -2116439685 -1865963840
1270177268 -1907243391 573768907 -814892120 1
734603939 1559650422 -1910270391 -1884411803 863188371
-1793471910 -1792133435 -1790802833 196083830 2023785560
-86640970 822656426 -2122681104 -2119919996 764414169
-1598563128 34879675 -2116439685 -1865963840 1270177268
-1907243391 573768907 -814892120 132589152 557561910
976508571 410665766 799764439 -65356119 359527728
555314891 734603939 1559650422 -1910270391 -1884411803
863188371 -1793471910 -1792133435 -1790802833 196083830
2023785560 -86640970 822656426 -2122681104 -2119919996
764414169 -1598563128 34879675 -2116439685 -1865963840
1270177268 -1907243391 573768907 -814892120 132589152
557561910 976508571 410665766 799764439 -65356119
359527728 555314891 1
9 CCCCCCCCCC[C@@H](O)CCCCCCCCCCC CCCCCCCCCC[C@H](O)CCCCCCCCCCC
734603939 1559650422 -1910270391 -1884411803 734603939
1559650422 -1910270391 -1884411803 1 734603939
1559650422 -1910270391 -1884411803 863188371 -1793471910
-1792133435 -1790802833 196083830 2023785560 734603939
1559650422 -1910270391 -1884411803 863188371 -1793471910
-1792133435 -1790802833 196083830 2023785560 1
734603939 1559650422 -1910270391 -1884411803 863188371
-1793471910 -1792133435 -1790802833 196083830 2023785560
-86640970 822656426 -2122681104 -2119919996 764414169
-1598563128 734603939 1559650422 -1910270391 -1884411803
863188371 -1793471910 -1792133435 -1790802833 196083830
2023785560 -86640970 822656426 -2122681104 -2119919996
764414169 -1598563128 1 734603939 1559650422
-1910270391 -1884411803 863188371 -1793471910 -1792133435
-1790802833 196083830 2023785560 -86640970 822656426
-2122681104 -2119919996 764414169 -1598563128 34879675
-2116439685 -1865963840 1270177268 -1907243391 573768907
-814892120 734603939 1559650422 -1910270391 -1884411803
863188371 -1793471910 -1792133435 -1790802833 196083830
2023785560 -86640970 822656426 -2122681104 -2119919996
764414169 -1598563128 34879675 -2116439685 -1865963840
1270177268 -1907243391 573768907 -814892120 1
734603939 1559650422 -1910270391 -1884411803 863188371
-1793471910 -1792133435 -1790802833 196083830 2023785560
-86640970 822656426 -2122681104 -2119919996 764414169
-1598563128 34879675 -2116439685 -1865963840 1270177268
-1907243391 573768907 -814892120 132589152 557561910
555314891 976508571 410665766 799764439 -65356119
359527728 734603939 1559650422 -1910270391 -1884411803
863188371 -1793471910 -1792133435 -1790802833 196083830
2023785560 -86640970 822656426 -2122681104 -2119919996
764414169 -1598563128 34879675 -2116439685 -1865963840
1270177268 -1907243391 573768907 -814892120 132589152
557561910 555314891 976508571 410665766 799764439
-65356119 359527728 1
10 CCCCCCCCCCC[C@@H](O)CCCCCCCCCCCC CCCCCCCCCCC[C@H](O)CCCCCCCCCCCC
734603939 1559650422 -1910270391 -1884411803 734603939
1559650422 -1910270391 -1884411803 1 734603939
1559650422 -1910270391 -1884411803 863188371 -1793471910
-1792133435 -1790802833 196083830 2023785560 734603939
1559650422 -1910270391 -1884411803 863188371 -1793471910
-1792133435 -1790802833 196083830 2023785560 1
734603939 1559650422 -1910270391 -1884411803 863188371
-1793471910 -1792133435 -1790802833 196083830 2023785560
-86640970 822656426 -2122681104 -2119919996 764414169
-1598563128 734603939 1559650422 -1910270391 -1884411803
863188371 -1793471910 -1792133435 -1790802833 196083830
2023785560 -86640970 822656426 -2122681104 -2119919996
764414169 -1598563128 1 734603939 1559650422
-1910270391 -1884411803 863188371 -1793471910 -1792133435
-1790802833 196083830 2023785560 -86640970 822656426
-2122681104 -2119919996 764414169 -1598563128 34879675
-2116439685 -1865963840 1270177268 -1907243391 573768907
-814892120 734603939 1559650422 -1910270391 -1884411803
863188371 -1793471910 -1792133435 -1790802833 196083830
2023785560 -86640970 822656426 -2122681104 -2119919996
764414169 -1598563128 34879675 -2116439685 -1865963840
1270177268 -1907243391 573768907 -814892120 1
734603939 1559650422 -1910270391 -1884411803 863188371
-1793471910 -1792133435 -1790802833 196083830 2023785560
-86640970 822656426 -2122681104 -2119919996 764414169
-1598563128 34879675 -2116439685 -1865963840 1270177268
-1907243391 573768907 -814892120 132589152 557561910
555314891 976508571 410665766 799764439 -65356119
359527728 734603939 1559650422 -1910270391 -1884411803
863188371 -1793471910 -1792133435 -1790802833 196083830
2023785560 -86640970 822656426 -2122681104 -2119919996
764414169 -1598563128 34879675 -2116439685 -1865963840
1270177268 -1907243391 573768907 -814892120 132589152
557561910 555314891 976508571 410665766 799764439
-65356119 359527728 1
11 CCCCCCCCCCCC[C@@H](O)CCCCCCCCCCCCC
CCCCCCCCCCCC[C@H](O)CCCCCCCCCCCCC 734603939 1559650422
-1910270391 -1884411803 734603939 1559650422 -1910270391
-1884411803 1 734603939 1559650422 -1910270391
-1884411803 863188371 -1793471910 -1792133435 -1790802833
196083830 2023785560 734603939 1559650422 -1910270391
-1884411803 863188371 -1793471910 -1792133435 -1790802833
196083830 2023785560 1 734603939 1559650422
-1910270391 -1884411803 863188371 -1793471910 -1792133435
-1790802833 196083830 2023785560 -86640970 822656426
-2122681104 -2119919996 764414169 -1598563128 734603939
1559650422 -1910270391 -1884411803 863188371 -1793471910
-1792133435 -1790802833 196083830 2023785560 -86640970
822656426 -2122681104 -2119919996 764414169 -1598563128
1 734603939 1559650422 -1910270391 -1884411803
863188371 -1793471910 -1792133435 -1790802833 196083830
2023785560 -86640970 822656426 -2122681104 -2119919996
764414169 -1598563128 34879675 -2116439685 -1865963840
1270177268 -1907243391 573768907 -814892120 734603939
1559650422 -1910270391 -1884411803 863188371 -1793471910
-1792133435 -1790802833 196083830 2023785560 -86640970
822656426 -2122681104 -2119919996 764414169 -1598563128
34879675 -2116439685 -1865963840 1270177268 -1907243391
573768907 -814892120 1 734603939 1559650422
-1910270391 -1884411803 863188371 -1793471910 -1792133435
-1790802833 196083830 2023785560 -86640970 822656426
-2122681104 -2119919996 764414169 -1598563128 34879675
-2116439685 -1865963840 1270177268 -1907243391 573768907
-814892120 132589152 557561910 555314891 976508571
410665766 799764439 -65356119 359527728 734603939
1559650422 -1910270391 -1884411803 863188371 -1793471910
-1792133435 -1790802833 196083830 2023785560 -86640970
822656426 -2122681104 -2119919996 764414169 -1598563128
34879675 -2116439685 -1865963840 1270177268 -1907243391
573768907 -814892120 132589152 557561910 555314891
976508571 410665766 799764439 -65356119 359527728
1
12 CCCCCCCCCCCCC[C@@H](O)CCCCCCCCCCCCCC
CCCCCCCCCCCCC[C@H](O)CCCCCCCCCCCCCC 734603939 1559650422
-1910270391 -1884411803 734603939 1559650422 -1910270391
-1884411803 1 734603939 1559650422 -1910270391
-1884411803 863188371 -1793471910 -1792133435 -1790802833
196083830 2023785560 734603939 1559650422 -1910270391
-1884411803 863188371 -1793471910 -1792133435 -1790802833
196083830 2023785560 1 734603939 1559650422
-1910270391 -1884411803 863188371 -1793471910 -1792133435
-1790802833 196083830 2023785560 -86640970 822656426
-2122681104 -2119919996 764414169 -1598563128 734603939
1559650422 -1910270391 -1884411803 863188371 -1793471910
-1792133435 -1790802833 196083830 2023785560 -86640970
822656426 -2122681104 -2119919996 764414169 -1598563128
1 734603939 1559650422 -1910270391 -1884411803
863188371 -1793471910 -1792133435 -1790802833 196083830
2023785560 -86640970 822656426 -2122681104 -2119919996
764414169 -1598563128 34879675 -2116439685 -1865963840
1270177268 -1907243391 573768907 -814892120 734603939
1559650422 -1910270391 -1884411803 863188371 -1793471910
-1792133435 -1790802833 196083830 2023785560 -86640970
822656426 -2122681104 -2119919996 764414169 -1598563128
34879675 -2116439685 -1865963840 1270177268 -1907243391
573768907 -814892120 1 734603939 1559650422
-1910270391 -1884411803 863188371 -1793471910 -1792133435
-1790802833 196083830 2023785560 -86640970 822656426
-2122681104 -2119919996 764414169 -1598563128 34879675
-2116439685 -1865963840 1270177268 -1907243391 573768907
-814892120 132589152 557561910 555314891 976508571
410665766 799764439 -65356119 359527728 734603939
1559650422 -1910270391 -1884411803 863188371 -1793471910
-1792133435 -1790802833 196083830 2023785560 -86640970
822656426 -2122681104 -2119919996 764414169 -1598563128
34879675 -2116439685 -1865963840 1270177268 -1907243391
573768907 -814892120 132589152 557561910 555314891
976508571 410665766 799764439 -65356119 359527728
1
13 CCCCCCCCCCCCCC[C@@H](O)CCCCCCCCCCCCCCC
CCCCCCCCCCCCCC[C@H](O)CCCCCCCCCCCCCCC 734603939 1559650422
-1910270391 -1884411803 734603939 1559650422 -1910270391
-1884411803 1 734603939 1559650422 -1910270391
-1884411803 863188371 -1793471910 -1792133435 -1790802833
196083830 2023785560 734603939 1559650422 -1910270391
-1884411803 863188371 -1793471910 -1792133435 -1790802833
196083830 2023785560 1 734603939 1559650422
-1910270391 -1884411803 863188371 -1793471910 -1792133435
-1790802833 196083830 2023785560 -86640970 822656426
-2122681104 -2119919996 764414169 -1598563128 734603939
1559650422 -1910270391 -1884411803 863188371 -1793471910
-1792133435 -1790802833 196083830 2023785560 -86640970
822656426 -2122681104 -2119919996 764414169 -1598563128
1 734603939 1559650422 -1910270391 -1884411803
863188371 -1793471910 -1792133435 -1790802833 196083830
2023785560 -86640970 822656426 -2122681104 -2119919996
764414169 -1598563128 34879675 -2116439685 -1865963840
1270177268 -1907243391 573768907 -814892120 734603939
1559650422 -1910270391 -1884411803 863188371 -1793471910
-1792133435 -1790802833 196083830 2023785560 -86640970
822656426 -2122681104 -2119919996 764414169 -1598563128
34879675 -2116439685 -1865963840 1270177268 -1907243391
573768907 -814892120 1 734603939 1559650422
-1910270391 -1884411803 863188371 -1793471910 -1792133435
-1790802833 196083830 2023785560 -86640970 822656426
-2122681104 -2119919996 764414169 -1598563128 34879675
-2116439685 -1865963840 1270177268 -1907243391 573768907
-814892120 132589152 557561910 555314891 976508571
410665766 799764439 -65356119 359527728 734603939
1559650422 -1910270391 -1884411803 863188371 -1793471910
-1792133435 -1790802833 196083830 2023785560 -86640970
822656426 -2122681104 -2119919996 764414169 -1598563128
34879675 -2116439685 -1865963840 1270177268 -1907243391
573768907 -814892120 132589152 557561910 555314891
976508571 410665766 799764439 -65356119 359527728
1
14 CCCCCCCCCCCCCCC[C@@H](O)CCCCCCCCCCCCCCCC
CCCCCCCCCCCCCCC[C@H](O)CCCCCCCCCCCCCCCC 734603939 1559650422
-1910270391 -1884411803 734603939 1559650422 -1910270391
-1884411803 1 734603939 1559650422 -1910270391
-1884411803 863188371 -1793471910 -1792133435 -1790802833
196083830 2023785560 734603939 1559650422 -1910270391
-1884411803 863188371 -1793471910 -1792133435 -1790802833
196083830 2023785560 1 734603939 1559650422
-1910270391 -1884411803 863188371 -1793471910 -1792133435
-1790802833 196083830 2023785560 -86640970 822656426
-2122681104 -2119919996 764414169 -1598563128 734603939
1559650422 -1910270391 -1884411803 863188371 -1793471910
-1792133435 -1790802833 196083830 2023785560 -86640970
822656426 -2122681104 -2119919996 764414169 -1598563128
1 734603939 1559650422 -1910270391 -1884411803
863188371 -1793471910 -1792133435 -1790802833 196083830
2023785560 -86640970 822656426 -2122681104 -2119919996
764414169 -1598563128 34879675 -2116439685 -1865963840
1270177268 -1907243391 573768907 -814892120 734603939
1559650422 -1910270391 -1884411803 863188371 -1793471910
-1792133435 -1790802833 196083830 2023785560 -86640970
822656426 -2122681104 -2119919996 764414169 -1598563128
34879675 -2116439685 -1865963840 1270177268 -1907243391
573768907 -814892120 1 734603939 1559650422
-1910270391 -1884411803 863188371 -1793471910 -1792133435
-1790802833 196083830 2023785560 -86640970 822656426
-2122681104 -2119919996 764414169 -1598563128 34879675
-2116439685 -1865963840 1270177268 -1907243391 573768907
-814892120 132589152 557561910 555314891 976508571
410665766 799764439 -65356119 359527728 734603939
1559650422 -1910270391 -1884411803 863188371 -1793471910
-1792133435 -1790802833 196083830 2023785560 -86640970
822656426 -2122681104 -2119919996 764414169 -1598563128
34879675 -2116439685 -1865963840 1270177268 -1907243391
573768907 -814892120 132589152 557561910 555314891
976508571 410665766 799764439 -65356119 359527728
1
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