Showing NP-Card for Kinmoonoside A (NP0081097)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-29 02:04:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-29 02:04:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0081097 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Kinmoonoside A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5S,6S)-5-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3-{[(2E,6R)-6-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2E,6S)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy}-6-methyloxan-2-yl]oxy}-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Kinmoonoside A is found in Acacia concinna . Based on a literature review very few articles have been published on (2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5S,6S)-5-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3-{[(2E,6R)-6-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2E,6S)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy}-6-methyloxan-2-yl]oxy}-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0081097 (Kinmoonoside A)
Mrv1652304292204042D
143155 0 0 1 0 999 V2000
8.5520 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9645 -1.0164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5520 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7270 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3145 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3145 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3145 -3.8743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7270 -4.5888 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3145 -5.3033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4895 -5.3033 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0770 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0770 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5520 -4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2520 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1058 1.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7766 1.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0145 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 1.8414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1270 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5395 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1730 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4105 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8230 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6480 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6480 3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3625 3.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6480 1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4730 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8855 1.8414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4730 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8855 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7105 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1230 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7105 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1230 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9480 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1230 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9480 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3605 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3605 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1855 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5980 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1855 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5980 -3.1599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3125 -2.7474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8836 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0105 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8355 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9480 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3605 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4730 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4105 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2732 -1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3977 -0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 2.5559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3480 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7605 3.2704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3480 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5230 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1105 3.2704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 3.9849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 5.4138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9520 5.4138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3645 4.6993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9520 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3645 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 5.4138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4270 5.4138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8395 6.1283 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4270 6.8427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6020 6.8427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1895 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 8.2717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 7.5572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6645 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 6.8427 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2875 7.5964 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6744 8.1484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9600 7.7359 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1315 6.9290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2063 8.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1201 8.8920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7607 8.9689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0020 8.0089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7605 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9980 3.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6257 2.6619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6882 1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7895 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2020 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0270 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4395 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0270 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2020 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7895 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4395 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2645 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4395 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2645 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7895 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
1 6 1 0 0 0 0
6 7 1 1 0 0 0
7 8 1 0 0 0 0
9 8 1 1 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
9 14 1 0 0 0 0
12 15 1 1 0 0 0
11 16 1 6 0 0 0
10 17 1 6 0 0 0
4 18 1 1 0 0 0
19 18 1 1 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
19 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
23 27 1 1 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
22 30 1 0 0 0 0
30 31 1 1 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
29 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 33 1 6 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
37 42 1 0 0 0 0
41 43 1 1 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
44 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
50 53 1 6 0 0 0
50 54 1 1 0 0 0
55 54 1 6 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
55 60 1 0 0 0 0
60 61 1 1 0 0 0
59 62 1 6 0 0 0
58 63 1 1 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
64 66 1 0 0 0 0
66 67 2 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 6 0 0 0
70 72 1 6 0 0 0
70 73 1 0 0 0 0
73 74 2 0 0 0 0
66 75 1 0 0 0 0
75 76 1 0 0 0 0
57 77 1 6 0 0 0
46 78 1 0 0 0 0
78 79 1 0 0 0 0
40 80 1 0 0 0 0
40 81 1 0 0 0 0
37 82 1 1 0 0 0
82 83 2 0 0 0 0
82 84 1 0 0 0 0
85 84 1 6 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
85 90 1 0 0 0 0
90 91 1 1 0 0 0
92 91 1 6 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
92 97 1 0 0 0 0
97 98 1 1 0 0 0
96 99 1 1 0 0 0
100 99 1 6 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
100105 1 0 0 0 0
104106 1 6 0 0 0
106107 1 0 0 0 0
103108 1 6 0 0 0
102109 1 6 0 0 0
101110 1 1 0 0 0
95111 1 6 0 0 0
112111 1 6 0 0 0
112113 1 0 0 0 0
113114 1 0 0 0 0
114115 1 0 0 0 0
115116 1 0 0 0 0
112116 1 0 0 0 0
115117 1 1 0 0 0
117118 1 0 0 0 0
114119 1 6 0 0 0
113120 1 1 0 0 0
94121 1 1 0 0 0
89122 1 6 0 0 0
88123 1 6 0 0 0
87124 1 6 0 0 0
124125 1 0 0 0 0
36126 1 6 0 0 0
34127 1 6 0 0 0
29128 1 1 0 0 0
22129 1 1 0 0 0
3130 1 6 0 0 0
131130 1 1 0 0 0
131132 1 0 0 0 0
132133 1 0 0 0 0
133134 1 0 0 0 0
134135 1 0 0 0 0
135136 1 0 0 0 0
131136 1 0 0 0 0
136137 1 6 0 0 0
135138 1 1 0 0 0
134139 1 1 0 0 0
133140 1 1 0 0 0
140141 1 0 0 0 0
2142 1 1 0 0 0
1143 1 1 0 0 0
M END
3D MOL for NP0081097 (Kinmoonoside A)
RDKit 3D
295307 0 0 0 0 0 0 0 0999 V2000
-7.6051 -5.4157 -5.8066 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9860 -5.9779 -4.6714 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0387 -6.1211 -3.5192 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0339 -7.5775 -3.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7489 -5.8395 -3.9862 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4194 -5.2789 -2.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3862 -5.5041 -1.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7285 -4.7291 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8796 -5.1944 1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7205 -6.6356 1.4756 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6849 -6.7409 2.4100 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2414 -4.2901 2.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3564 -4.7696 3.4352 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4567 -2.9492 2.0896 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8514 -2.0606 3.1197 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2781 -1.5880 2.8274 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9625 -1.3313 4.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4066 -0.5665 1.9713 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2788 0.2515 1.7176 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7331 1.3211 1.0228 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2731 1.6037 -0.2117 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1332 0.3760 -1.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5267 2.3235 -0.8365 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1517 3.2649 -0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2159 2.5708 -0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8610 2.5092 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9724 1.3955 -0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9738 1.5353 -1.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8147 2.9130 -1.7708 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6042 3.4966 -1.4976 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0165 0.5607 -1.5606 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1027 0.9189 -2.3873 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8198 -0.7717 -1.2524 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8014 -1.5545 -1.7130 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0057 -2.2393 -0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3636 -2.6458 -1.1260 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4441 -4.1320 -1.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7552 -4.7764 -2.2371 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1765 -4.9026 -0.0872 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2919 -6.2661 -0.1145 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8388 -6.9873 0.0124 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6317 -8.3600 -0.0953 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9441 -9.1349 1.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6801 -10.5069 0.8844 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6665 -8.6911 -0.7176 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7765 -10.0949 -0.7859 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8800 -8.1232 0.0058 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3201 -9.0499 0.9104 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4340 -6.8336 0.7356 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4307 -5.9232 0.7167 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0798 -5.6533 1.9051 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5637 -4.4891 2.5599 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8420 -4.7058 3.9226 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9529 -5.8158 4.4925 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2870 -4.9425 4.2222 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8056 -3.8541 4.9983 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1838 -4.2808 6.2401 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3840 -3.5702 7.1768 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7668 -2.2563 6.9155 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1648 -1.2944 7.9238 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5853 -0.0075 7.5731 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2662 -2.3167 7.0401 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9144 -1.4959 6.1207 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5513 -3.7770 6.6591 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9582 -4.4201 7.8196 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1904 -5.2833 3.1274 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7938 -6.5412 3.3407 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1795 -6.4238 3.3449 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6703 -6.8848 2.0780 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9341 -6.2922 1.9856 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4948 -6.3361 0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7556 -5.7693 0.5723 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8953 -6.9023 2.9664 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1502 -8.2197 2.6942 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3772 -6.7276 4.3967 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0756 -7.6640 5.1699 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9198 -7.1383 4.3983 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3534 -7.0401 5.6704 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5202 -5.4199 1.7915 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1824 -6.3586 0.9814 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6145 -2.1350 -2.5399 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4555 -2.5590 -3.4493 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9031 -2.4181 -2.9136 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6696 -1.6841 -4.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4826 -3.7838 -2.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1842 -0.7886 -2.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0738 -0.0481 -3.7211 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6484 1.3100 -3.9398 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3245 1.7608 -2.6650 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9525 3.0946 -2.6907 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2702 3.5743 -4.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8860 4.0968 -2.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3459 4.8140 -0.9166 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6199 5.5411 -1.2684 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2518 6.4597 -2.2024 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5828 7.7601 -2.0524 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5773 8.4928 -1.2833 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3171 9.5989 -0.8406 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6385 10.3964 0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4383 9.6310 1.3628 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8461 10.4130 2.3595 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6707 10.5099 3.4762 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9814 11.2900 4.4324 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9291 10.4291 5.1196 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4576 9.7917 6.2406 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4555 9.3486 4.1603 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8716 9.0715 4.4717 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5419 9.8092 2.7275 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4847 10.7200 2.4888 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7945 10.5191 -1.9102 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7059 11.0836 -2.5817 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5760 9.7606 -3.0103 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6296 10.5925 -4.1241 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7058 8.5583 -3.2889 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0117 7.8529 -4.4388 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0199 8.0022 -5.4090 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2628 6.8011 -5.5167 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0752 7.2015 -6.1389 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0449 6.2206 -5.9537 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1896 6.6728 -6.5943 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2872 7.4470 -7.6095 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7785 6.3985 -8.3981 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7717 7.4889 -7.8425 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2483 6.1925 -7.9076 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5053 8.3149 -6.7768 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3606 9.6602 -7.0864 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7062 4.5630 -1.6595 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5777 4.9655 -2.7718 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6324 4.4643 -0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0747 3.1967 -1.7315 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0234 2.0437 -1.7224 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1359 0.8889 -1.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0578 0.5816 -2.1181 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7408 -0.2177 -3.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9780 -0.2475 -1.4453 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0930 0.5879 -0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5343 -1.4011 -0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4560 -2.2988 -0.1475 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9671 -1.9253 1.0809 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6142 0.4244 3.0348 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7505 1.4578 3.2116 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9229 -0.9306 3.3064 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3572 -0.9375 4.5774 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2076 -5.2741 -6.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5696 -5.0443 -5.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0259 -6.3412 -4.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9040 -7.8220 -2.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0893 -7.8855 -2.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1879 -8.1620 -4.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5578 -4.8624 -3.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4230 -5.5961 -1.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4891 -4.2051 -2.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3857 -5.1965 -1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3465 -6.5958 -1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8730 -3.6534 -0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6874 -6.9765 1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6088 -7.2766 0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9090 -7.4281 3.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9291 -2.6494 4.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8011 -2.4770 2.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2594 -1.2574 5.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6201 -2.2165 4.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6260 -0.4512 4.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5389 -0.2767 1.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4819 0.5891 -2.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7847 -0.4649 -0.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0774 0.0470 -1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7913 1.9509 -1.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0081 3.7156 -0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8575 3.6094 0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1012 2.7466 -1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5802 3.6484 -0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9165 2.5941 1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3793 3.5323 -0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1191 0.4292 0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7126 2.6249 -2.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6919 3.5084 -1.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2542 3.3993 -0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0891 -0.7413 -2.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5678 -3.1444 -0.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9811 -1.5545 0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6431 -6.5033 -1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4293 -8.6839 -0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3778 -8.8860 2.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0141 -9.1245 1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8772 -11.0439 1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6973 -8.3541 -1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0550 -10.4242 -1.3787 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6818 -7.8439 -0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5282 -9.9106 0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1681 -7.1208 1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8050 -6.4489 2.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5296 -3.7722 4.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5213 -6.7732 4.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5834 -5.5814 5.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0449 -5.9117 3.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3117 -5.8161 4.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0845 -5.3654 6.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5146 -1.9893 5.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0603 -1.3210 7.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4667 -1.5395 8.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8812 0.6731 7.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6020 -2.0954 8.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4266 -1.3487 5.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3200 -3.8496 5.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9228 -3.8204 8.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0074 -4.5030 3.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4273 -5.3476 3.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7808 -5.2197 2.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7895 -5.7440 -0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4952 -7.3524 0.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8759 -5.2732 -0.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8439 -6.3334 2.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1746 -8.4653 1.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5443 -5.6907 4.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4000 -8.4006 4.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9601 -8.2627 4.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6412 -7.7852 6.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6406 -4.3857 1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5163 -6.7361 0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5201 -2.7880 -2.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3779 -2.1147 -4.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3246 -3.6593 -3.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9244 -2.3659 -4.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6343 -1.2941 -3.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0573 -0.8783 -4.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3980 -3.9469 -3.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8083 -4.6066 -3.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6729 -4.0592 -1.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4941 -0.5141 -4.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7994 1.9941 -4.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2735 1.2337 -4.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4084 1.9176 -1.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5824 3.1536 -4.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2849 3.3718 -4.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0884 4.6624 -4.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9453 3.6052 -1.9353 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6668 4.8788 -2.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5499 5.6433 -0.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2887 4.2896 0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9716 6.1344 -0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4242 7.8508 -1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2657 9.1947 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5949 10.6660 -0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1287 11.3672 0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6944 11.4440 1.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6450 11.6930 5.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4585 12.0879 3.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0544 11.0150 5.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2930 9.2910 6.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0527 8.4406 4.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0573 9.2169 5.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2995 8.9143 2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0971 11.5534 2.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4289 11.3009 -1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9495 11.3109 -2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5321 9.4758 -2.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8779 11.2127 -4.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6733 9.0611 -3.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2813 8.7277 -5.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7609 8.1618 -5.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2162 5.2579 -6.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3189 6.0891 -4.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9157 6.9362 -5.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8756 8.4077 -7.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0838 6.6922 -8.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9570 8.0185 -8.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6514 5.5513 -7.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5730 8.0722 -6.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1336 10.0270 -7.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1591 4.0669 -3.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4180 5.6338 -2.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1501 5.5447 -3.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6352 4.1629 -0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7469 5.5101 -0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2385 3.7873 0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5725 3.1103 -0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8049 2.1801 -0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4536 1.7631 -2.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8440 0.0316 -1.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8524 1.1621 -0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9289 0.4247 -4.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1950 -1.0941 -3.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8056 -0.5001 -2.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1441 0.9097 -1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7407 0.0832 0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6194 1.4846 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1168 -1.0196 0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2234 -1.9909 -1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0619 -3.2472 0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7406 -2.6157 1.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4399 0.4883 3.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0211 2.0067 3.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0843 -0.9802 2.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7389 -0.1765 4.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
17 16 1 0
16 18 1 0
18 19 1 0
19 20 1 0
21 20 1 1
21 22 1 0
21 25 1 0
25 26 1 0
26 27 1 0
27 28 2 0
28 29 1 0
29 30 1 0
28 31 1 0
31 32 2 0
31 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36138 1 0
138139 1 0
138137 1 0
137135 1 0
135136 1 1
135 86 1 0
86 87 2 0
87 88 1 0
88 89 1 0
89 90 1 0
90 91 1 6
90 92 1 0
92 93 1 0
93 94 1 0
94 95 1 0
95 96 1 0
96 97 1 0
97 98 1 0
98 99 1 0
99100 1 0
100101 1 0
101102 1 0
102103 1 0
103104 1 0
104105 1 0
104106 1 0
106107 1 0
106108 1 0
108109 1 0
98110 1 0
110111 1 0
110112 1 0
112113 1 0
112114 1 0
114115 1 0
115116 1 0
116117 1 0
117118 1 0
118119 1 0
119120 1 0
118121 1 0
121122 1 0
121123 1 0
123124 1 0
123125 1 0
125126 1 0
94127 1 0
127128 1 6
127129 1 0
127130 1 0
130131 1 0
131132 1 0
132133 1 0
133134 1 6
86 81 1 0
81 82 1 0
82 83 1 0
83 84 1 6
83 85 1 0
36 37 1 6
37 38 2 0
37 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
42 45 1 0
45 46 1 0
45 47 1 0
47 48 1 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
53 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
59 62 1 0
62 63 1 0
62 64 1 0
64 65 1 0
55 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
70 73 1 0
73 74 1 0
73 75 1 0
75 76 1 0
75 77 1 0
77 78 1 0
66 79 1 0
79 80 1 0
21 23 1 0
23 24 2 3
19140 1 0
140141 1 0
140142 1 0
142143 1 0
142 15 1 0
15 14 1 0
14 12 1 0
12 13 2 0
12 9 1 0
9 10 1 0
10 11 1 0
9 8 2 0
8 7 1 0
7 6 1 0
6 3 1 0
3 4 1 0
3 5 1 6
3 2 1 0
2 1 2 3
15 16 1 0
83 34 1 0
49 40 1 0
79 51 1 0
81 36 1 0
64 57 1 0
77 68 1 0
133135 1 0
133 89 1 0
130 90 1 0
114 96 1 0
125116 1 0
108101 1 0
17161 1 0
17162 1 0
17163 1 0
16160 1 6
19164 1 6
22165 1 0
22166 1 0
22167 1 0
25171 1 0
25172 1 0
26173 1 0
26174 1 0
27175 1 0
29176 1 0
29177 1 0
30178 1 0
34179 1 6
35180 1 0
35181 1 0
138290 1 1
139291 1 0
137288 1 0
137289 1 0
136285 1 0
136286 1 0
136287 1 0
87230 1 0
88231 1 0
88232 1 0
89233 1 1
91234 1 0
91235 1 0
91236 1 0
92237 1 0
92238 1 0
93239 1 0
93240 1 0
94241 1 1
96242 1 1
98243 1 1
99244 1 0
99245 1 0
101246 1 6
103247 1 0
103248 1 0
104249 1 1
105250 1 0
106251 1 6
107252 1 0
108253 1 6
109254 1 0
110255 1 1
111256 1 0
112257 1 1
113258 1 0
114259 1 6
116260 1 1
118261 1 1
119262 1 0
119263 1 0
120264 1 0
121265 1 6
122266 1 0
123267 1 6
124268 1 0
125269 1 1
126270 1 0
128271 1 0
128272 1 0
128273 1 0
129274 1 0
129275 1 0
129276 1 0
130277 1 1
131278 1 0
131279 1 0
132280 1 0
132281 1 0
134282 1 0
134283 1 0
134284 1 0
81221 1 6
82222 1 0
82223 1 0
84224 1 0
84225 1 0
84226 1 0
85227 1 0
85228 1 0
85229 1 0
40182 1 6
42183 1 6
43184 1 0
43185 1 0
44186 1 0
45187 1 6
46188 1 0
47189 1 6
48190 1 0
49191 1 1
51192 1 1
53193 1 1
54194 1 0
54195 1 0
54196 1 0
55197 1 1
57198 1 6
59199 1 6
60200 1 0
60201 1 0
61202 1 0
62203 1 1
63204 1 0
64205 1 6
65206 1 0
66207 1 6
68208 1 1
70209 1 1
71210 1 0
71211 1 0
72212 1 0
73213 1 1
74214 1 0
75215 1 1
76216 1 0
77217 1 6
78218 1 0
79219 1 6
80220 1 0
23168 1 0
24169 1 0
24170 1 0
140292 1 1
141293 1 0
142294 1 6
143295 1 0
15159 1 1
10156 1 0
10157 1 0
11158 1 0
8155 1 0
7153 1 0
7154 1 0
6151 1 0
6152 1 0
4147 1 0
4148 1 0
4149 1 0
5150 1 0
2146 1 0
1144 1 0
1145 1 0
M END
3D SDF for NP0081097 (Kinmoonoside A)
Mrv1652304292204042D
143155 0 0 1 0 999 V2000
8.5520 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9645 -1.0164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5520 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7270 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3145 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3145 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3145 -3.8743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7270 -4.5888 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3145 -5.3033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4895 -5.3033 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0770 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0770 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5520 -4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2520 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1058 1.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7766 1.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0145 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 1.8414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1270 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5395 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1730 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4105 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8230 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6480 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6480 3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3625 3.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6480 1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4730 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8855 1.8414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4730 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8855 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7105 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1230 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7105 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1230 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9480 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1230 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9480 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3605 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3605 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1855 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5980 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1855 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5980 -3.1599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3125 -2.7474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8836 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0105 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8355 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9480 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3605 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4730 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4105 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2732 -1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3977 -0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 2.5559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3480 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7605 3.2704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3480 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5230 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1105 3.2704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 3.9849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 5.4138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9520 5.4138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3645 4.6993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9520 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3645 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 5.4138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4270 5.4138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8395 6.1283 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4270 6.8427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6020 6.8427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1895 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 8.2717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 7.5572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6645 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 6.8427 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2875 7.5964 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6744 8.1484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9600 7.7359 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1315 6.9290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2063 8.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1201 8.8920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7607 8.9689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0020 8.0089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7605 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9980 3.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6257 2.6619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6882 1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7895 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2020 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0270 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4395 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0270 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2020 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7895 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4395 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2645 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4395 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2645 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7895 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
1 6 1 0 0 0 0
6 7 1 1 0 0 0
7 8 1 0 0 0 0
9 8 1 1 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
9 14 1 0 0 0 0
12 15 1 1 0 0 0
11 16 1 6 0 0 0
10 17 1 6 0 0 0
4 18 1 1 0 0 0
19 18 1 1 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
19 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
23 27 1 1 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
22 30 1 0 0 0 0
30 31 1 1 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
29 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 33 1 6 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
37 42 1 0 0 0 0
41 43 1 1 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
44 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
50 53 1 6 0 0 0
50 54 1 1 0 0 0
55 54 1 6 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
55 60 1 0 0 0 0
60 61 1 1 0 0 0
59 62 1 6 0 0 0
58 63 1 1 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
64 66 1 0 0 0 0
66 67 2 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 6 0 0 0
70 72 1 6 0 0 0
70 73 1 0 0 0 0
73 74 2 0 0 0 0
66 75 1 0 0 0 0
75 76 1 0 0 0 0
57 77 1 6 0 0 0
46 78 1 0 0 0 0
78 79 1 0 0 0 0
40 80 1 0 0 0 0
40 81 1 0 0 0 0
37 82 1 1 0 0 0
82 83 2 0 0 0 0
82 84 1 0 0 0 0
85 84 1 6 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
85 90 1 0 0 0 0
90 91 1 1 0 0 0
92 91 1 6 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
92 97 1 0 0 0 0
97 98 1 1 0 0 0
96 99 1 1 0 0 0
100 99 1 6 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
100105 1 0 0 0 0
104106 1 6 0 0 0
106107 1 0 0 0 0
103108 1 6 0 0 0
102109 1 6 0 0 0
101110 1 1 0 0 0
95111 1 6 0 0 0
112111 1 6 0 0 0
112113 1 0 0 0 0
113114 1 0 0 0 0
114115 1 0 0 0 0
115116 1 0 0 0 0
112116 1 0 0 0 0
115117 1 1 0 0 0
117118 1 0 0 0 0
114119 1 6 0 0 0
113120 1 1 0 0 0
94121 1 1 0 0 0
89122 1 6 0 0 0
88123 1 6 0 0 0
87124 1 6 0 0 0
124125 1 0 0 0 0
36126 1 6 0 0 0
34127 1 6 0 0 0
29128 1 1 0 0 0
22129 1 1 0 0 0
3130 1 6 0 0 0
131130 1 1 0 0 0
131132 1 0 0 0 0
132133 1 0 0 0 0
133134 1 0 0 0 0
134135 1 0 0 0 0
135136 1 0 0 0 0
131136 1 0 0 0 0
136137 1 6 0 0 0
135138 1 1 0 0 0
134139 1 1 0 0 0
133140 1 1 0 0 0
140141 1 0 0 0 0
2142 1 1 0 0 0
1143 1 1 0 0 0
M END
> <DATABASE_ID>
NP0081097
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C[C@H]1O[C@@H](O[C@](C)(CC\C=C(/CO)C(=O)O[C@H]2C[C@@]3([C@H](O)C[C@]4(C)C(=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]45C)[C@@H]3CC2(C)C)C(=O)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)C=C)[C@H](O)[C@@H](O)[C@@H]1OC(=O)C(\CO)=C\CC[C@](C)(O)C=C
> <INCHI_IDENTIFIER>
InChI=1S/C96H152O47/c1-14-91(9,125)24-16-18-42(32-98)79(123)137-73-39(3)129-85(71(120)66(73)115)143-92(10,15-2)25-17-19-41(31-97)78(122)135-55-30-96(88(124)142-87-77(64(113)59(108)48(35-101)133-87)141-84-72(121)75(139-82-69(118)62(111)57(106)46(33-99)130-82)74(40(4)128-84)138-81-68(117)60(109)49(36-102)132-81)44(28-89(55,5)6)43-20-21-52-93(11)26-23-54(90(7,8)51(93)22-27-94(52,12)95(43,13)29-53(96)104)136-86-76(140-83-70(119)63(112)58(107)47(34-100)131-83)65(114)61(110)50(134-86)38-127-80-67(116)56(105)45(103)37-126-80/h14-15,18-20,39-40,44-77,80-87,97-121,125H,1-2,16-17,21-38H2,3-13H3/b41-19+,42-18+/t39-,40+,44+,45+,46-,47-,48-,49+,50-,51+,52-,53-,54+,55+,56-,57+,58+,59+,60+,61+,62+,63+,64+,65+,66-,67-,68-,69-,70-,71-,72-,73-,74+,75+,76-,77-,80+,81+,82+,83+,84+,85+,86+,87+,91-,92+,93+,94-,95-,96-/m1/s1
> <INCHI_KEY>
ZWQIYSCVPSEGHA-LQRKOHRPSA-N
> <FORMULA>
C96H152O47
> <MOLECULAR_WEIGHT>
2058.225
> <EXACT_MASS>
2056.950392034
> <JCHEM_ACCEPTOR_COUNT>
44
> <JCHEM_ATOM_COUNT>
295
> <JCHEM_AVERAGE_POLARIZABILITY>
210.67701494151027
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
26
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5S,6S)-5-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3-{[(2E,6R)-6-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2E,6S)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy}-6-methyloxan-2-yl]oxy}-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
> <ALOGPS_LOGP>
0.63
> <JCHEM_LOGP>
-4.263779790333335
> <ALOGPS_LOGS>
-2.68
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.931321905013805
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.557095588403225
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6859093633119073
> <JCHEM_POLAR_SURFACE_AREA>
743.3300000000004
> <JCHEM_REFRACTIVITY>
481.3799999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.26e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5S,6S)-5-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3-{[(2E,6R)-6-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2E,6S)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy}-6-methyloxan-2-yl]oxy}-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0081097 (Kinmoonoside A)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-APR-22 0 HETATM 1 C UNK 0 15.964 -3.231 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 16.734 -1.897 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 15.964 -0.564 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 14.424 -0.564 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 13.654 -1.897 0.000 0.00 0.00 O+0 HETATM 6 C UNK 0 14.424 -3.231 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 13.654 -4.565 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 14.424 -5.898 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 13.654 -7.232 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 14.424 -8.566 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 13.654 -9.899 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 12.114 -9.899 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 11.344 -8.566 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 12.114 -7.232 0.000 0.00 0.00 O+0 HETATM 15 O UNK 0 11.344 -11.233 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 14.424 -11.233 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 15.964 -8.566 0.000 0.00 0.00 O+0 HETATM 18 O UNK 0 13.654 0.770 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 12.114 0.770 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 11.344 -0.564 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 9.804 -0.564 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 9.034 0.770 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 9.804 2.104 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 11.344 2.104 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 11.397 3.643 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 12.650 2.920 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 9.034 3.437 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 7.494 3.437 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 6.724 2.104 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 7.494 0.770 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 6.724 -0.564 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 5.184 -0.564 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 4.414 0.770 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 5.184 2.104 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 4.414 3.437 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 2.874 3.437 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 2.104 2.104 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 2.874 0.770 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 2.104 -0.564 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 0.564 -0.564 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -0.206 0.770 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 0.564 2.104 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 -1.746 0.770 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 -2.516 2.104 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 -1.746 3.437 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 -4.056 2.104 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -4.826 3.437 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -6.366 3.437 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -7.136 4.771 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -8.676 4.771 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -8.676 6.311 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -10.010 7.081 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -8.676 3.231 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 -10.216 4.771 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 -10.986 3.437 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 -10.216 2.104 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 -10.986 0.770 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -12.526 0.770 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -13.296 2.104 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -12.526 3.437 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 -13.296 4.771 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 -14.836 2.104 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 -13.296 -0.564 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 -14.836 -0.564 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 -15.606 0.770 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 -15.606 -1.897 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -17.146 -1.897 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -17.916 -3.231 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -17.146 -4.565 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -17.916 -5.898 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 -19.250 -5.128 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 -16.583 -6.668 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 -18.686 -7.232 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 -20.226 -7.232 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 -14.836 -3.231 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 -15.606 -4.565 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 -10.216 -0.564 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 -4.826 0.770 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 -6.366 0.770 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 0.510 -2.103 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 -0.742 -1.380 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 1.334 3.437 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 2.104 4.771 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 -0.206 3.437 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 -0.976 4.771 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 -2.516 4.771 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 -3.286 6.105 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 -2.516 7.438 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 -0.976 7.438 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 -0.206 6.105 0.000 0.00 0.00 C+0 HETATM 91 O UNK 0 1.334 6.105 0.000 0.00 0.00 O+0 HETATM 92 C UNK 0 2.104 7.438 0.000 0.00 0.00 C+0 HETATM 93 O UNK 0 1.334 8.772 0.000 0.00 0.00 O+0 HETATM 94 C UNK 0 2.104 10.106 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 3.644 10.106 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 4.414 8.772 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 3.644 7.438 0.000 0.00 0.00 C+0 HETATM 98 O UNK 0 4.414 6.105 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 5.954 8.772 0.000 0.00 0.00 O+0 HETATM 100 C UNK 0 6.724 10.106 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 8.264 10.106 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 9.034 11.439 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 8.264 12.773 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 6.724 12.773 0.000 0.00 0.00 C+0 HETATM 105 O UNK 0 5.954 11.439 0.000 0.00 0.00 O+0 HETATM 106 C UNK 0 5.954 14.107 0.000 0.00 0.00 C+0 HETATM 107 O UNK 0 6.724 15.440 0.000 0.00 0.00 O+0 HETATM 108 O UNK 0 9.034 14.107 0.000 0.00 0.00 O+0 HETATM 109 O UNK 0 10.574 11.439 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 9.034 8.772 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 4.414 11.439 0.000 0.00 0.00 O+0 HETATM 112 C UNK 0 3.644 12.773 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 4.270 14.180 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 3.126 15.210 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 1.792 14.440 0.000 0.00 0.00 C+0 HETATM 116 O UNK 0 2.112 12.934 0.000 0.00 0.00 O+0 HETATM 117 C UNK 0 0.385 15.067 0.000 0.00 0.00 C+0 HETATM 118 O UNK 0 0.224 16.598 0.000 0.00 0.00 O+0 HETATM 119 O UNK 0 3.287 16.742 0.000 0.00 0.00 O+0 HETATM 120 O UNK 0 5.604 14.950 0.000 0.00 0.00 O+0 HETATM 121 C UNK 0 1.334 11.439 0.000 0.00 0.00 C+0 HETATM 122 O UNK 0 -0.206 8.772 0.000 0.00 0.00 O+0 HETATM 123 O UNK 0 -3.286 8.772 0.000 0.00 0.00 O+0 HETATM 124 C UNK 0 -4.826 6.105 0.000 0.00 0.00 C+0 HETATM 125 O UNK 0 -5.596 7.438 0.000 0.00 0.00 O+0 HETATM 126 O UNK 0 3.035 4.969 0.000 0.00 0.00 O+0 HETATM 127 C UNK 0 5.954 3.437 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 6.885 3.635 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 8.264 -0.564 0.000 0.00 0.00 C+0 HETATM 130 O UNK 0 16.734 0.770 0.000 0.00 0.00 O+0 HETATM 131 C UNK 0 18.274 0.770 0.000 0.00 0.00 C+0 HETATM 132 O UNK 0 19.044 -0.564 0.000 0.00 0.00 O+0 HETATM 133 C UNK 0 20.584 -0.564 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 21.354 0.770 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 20.584 2.104 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 19.044 2.104 0.000 0.00 0.00 C+0 HETATM 137 O UNK 0 18.274 3.437 0.000 0.00 0.00 O+0 HETATM 138 O UNK 0 21.354 3.437 0.000 0.00 0.00 O+0 HETATM 139 O UNK 0 22.894 0.770 0.000 0.00 0.00 O+0 HETATM 140 C UNK 0 21.354 -1.897 0.000 0.00 0.00 C+0 HETATM 141 O UNK 0 22.894 -1.897 0.000 0.00 0.00 O+0 HETATM 142 O UNK 0 18.274 -1.897 0.000 0.00 0.00 O+0 HETATM 143 O UNK 0 16.734 -4.565 0.000 0.00 0.00 O+0 CONECT 1 2 6 143 CONECT 2 1 3 142 CONECT 3 2 4 130 CONECT 4 3 5 18 CONECT 5 4 6 CONECT 6 5 1 7 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 14 CONECT 10 9 11 17 CONECT 11 10 12 16 CONECT 12 11 13 15 CONECT 13 12 14 CONECT 14 13 9 CONECT 15 12 CONECT 16 11 CONECT 17 10 CONECT 18 4 19 CONECT 19 18 20 24 CONECT 20 19 21 CONECT 21 20 22 CONECT 22 21 23 30 129 CONECT 23 22 24 27 CONECT 24 23 19 25 26 CONECT 25 24 CONECT 26 24 CONECT 27 23 28 CONECT 28 27 29 CONECT 29 28 30 34 128 CONECT 30 29 22 31 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 38 CONECT 34 33 29 35 127 CONECT 35 34 36 CONECT 36 35 37 126 CONECT 37 36 38 42 82 CONECT 38 37 33 39 CONECT 39 38 40 CONECT 40 39 41 80 81 CONECT 41 40 42 43 CONECT 42 41 37 CONECT 43 41 44 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 78 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 51 53 54 CONECT 51 50 52 CONECT 52 51 CONECT 53 50 CONECT 54 50 55 CONECT 55 54 56 60 CONECT 56 55 57 CONECT 57 56 58 77 CONECT 58 57 59 63 CONECT 59 58 60 62 CONECT 60 59 55 61 CONECT 61 60 CONECT 62 59 CONECT 63 58 64 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 75 CONECT 67 66 68 CONECT 68 67 69 CONECT 69 68 70 CONECT 70 69 71 72 73 CONECT 71 70 CONECT 72 70 CONECT 73 70 74 CONECT 74 73 CONECT 75 66 76 CONECT 76 75 CONECT 77 57 CONECT 78 46 79 CONECT 79 78 CONECT 80 40 CONECT 81 40 CONECT 82 37 83 84 CONECT 83 82 CONECT 84 82 85 CONECT 85 84 86 90 CONECT 86 85 87 CONECT 87 86 88 124 CONECT 88 87 89 123 CONECT 89 88 90 122 CONECT 90 89 85 91 CONECT 91 90 92 CONECT 92 91 93 97 CONECT 93 92 94 CONECT 94 93 95 121 CONECT 95 94 96 111 CONECT 96 95 97 99 CONECT 97 96 92 98 CONECT 98 97 CONECT 99 96 100 CONECT 100 99 101 105 CONECT 101 100 102 110 CONECT 102 101 103 109 CONECT 103 102 104 108 CONECT 104 103 105 106 CONECT 105 104 100 CONECT 106 104 107 CONECT 107 106 CONECT 108 103 CONECT 109 102 CONECT 110 101 CONECT 111 95 112 CONECT 112 111 113 116 CONECT 113 112 114 120 CONECT 114 113 115 119 CONECT 115 114 116 117 CONECT 116 115 112 CONECT 117 115 118 CONECT 118 117 CONECT 119 114 CONECT 120 113 CONECT 121 94 CONECT 122 89 CONECT 123 88 CONECT 124 87 125 CONECT 125 124 CONECT 126 36 CONECT 127 34 CONECT 128 29 CONECT 129 22 CONECT 130 3 131 CONECT 131 130 132 136 CONECT 132 131 133 CONECT 133 132 134 140 CONECT 134 133 135 139 CONECT 135 134 136 138 CONECT 136 135 131 137 CONECT 137 136 CONECT 138 135 CONECT 139 134 CONECT 140 133 141 CONECT 141 140 CONECT 142 2 CONECT 143 1 MASTER 0 0 0 0 0 0 0 0 143 0 310 0 END SMILES for NP0081097 (Kinmoonoside A)C[C@H]1O[C@@H](O[C@](C)(CC\C=C(/CO)C(=O)O[C@H]2C[C@@]3([C@H](O)C[C@]4(C)C(=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]45C)[C@@H]3CC2(C)C)C(=O)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)C=C)[C@H](O)[C@@H](O)[C@@H]1OC(=O)C(\CO)=C\CC[C@](C)(O)C=C INCHI for NP0081097 (Kinmoonoside A)InChI=1S/C96H152O47/c1-14-91(9,125)24-16-18-42(32-98)79(123)137-73-39(3)129-85(71(120)66(73)115)143-92(10,15-2)25-17-19-41(31-97)78(122)135-55-30-96(88(124)142-87-77(64(113)59(108)48(35-101)133-87)141-84-72(121)75(139-82-69(118)62(111)57(106)46(33-99)130-82)74(40(4)128-84)138-81-68(117)60(109)49(36-102)132-81)44(28-89(55,5)6)43-20-21-52-93(11)26-23-54(90(7,8)51(93)22-27-94(52,12)95(43,13)29-53(96)104)136-86-76(140-83-70(119)63(112)58(107)47(34-100)131-83)65(114)61(110)50(134-86)38-127-80-67(116)56(105)45(103)37-126-80/h14-15,18-20,39-40,44-77,80-87,97-121,125H,1-2,16-17,21-38H2,3-13H3/b41-19+,42-18+/t39-,40+,44+,45+,46-,47-,48-,49+,50-,51+,52-,53-,54+,55+,56-,57+,58+,59+,60+,61+,62+,63+,64+,65+,66-,67-,68-,69-,70-,71-,72-,73-,74+,75+,76-,77-,80+,81+,82+,83+,84+,85+,86+,87+,91-,92+,93+,94-,95-,96-/m1/s1 3D Structure for NP0081097 (Kinmoonoside A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C96H152O47 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2058.2250 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2056.95039 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5S,6S)-5-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3-{[(2E,6R)-6-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2E,6S)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy}-6-methyloxan-2-yl]oxy}-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5S,6S)-5-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3-{[(2E,6R)-6-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2E,6S)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy}-6-methyloxan-2-yl]oxy}-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@H]1O[C@@H](O[C@](C)(CC\C=C(/CO)C(=O)O[C@H]2C[C@@]3([C@H](O)C[C@]4(C)C(=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]45C)[C@@H]3CC2(C)C)C(=O)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)C=C)[C@H](O)[C@@H](O)[C@@H]1OC(=O)C(\CO)=C\CC[C@](C)(O)C=C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C96H152O47/c1-14-91(9,125)24-16-18-42(32-98)79(123)137-73-39(3)129-85(71(120)66(73)115)143-92(10,15-2)25-17-19-41(31-97)78(122)135-55-30-96(88(124)142-87-77(64(113)59(108)48(35-101)133-87)141-84-72(121)75(139-82-69(118)62(111)57(106)46(33-99)130-82)74(40(4)128-84)138-81-68(117)60(109)49(36-102)132-81)44(28-89(55,5)6)43-20-21-52-93(11)26-23-54(90(7,8)51(93)22-27-94(52,12)95(43,13)29-53(96)104)136-86-76(140-83-70(119)63(112)58(107)47(34-100)131-83)65(114)61(110)50(134-86)38-127-80-67(116)56(105)45(103)37-126-80/h14-15,18-20,39-40,44-77,80-87,97-121,125H,1-2,16-17,21-38H2,3-13H3/b41-19+,42-18+/t39-,40+,44+,45+,46-,47-,48-,49+,50-,51+,52-,53-,54+,55+,56-,57+,58+,59+,60+,61+,62+,63+,64+,65+,66-,67-,68-,69-,70-,71-,72-,73-,74+,75+,76-,77-,80+,81+,82+,83+,84+,85+,86+,87+,91-,92+,93+,94-,95-,96-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZWQIYSCVPSEGHA-LQRKOHRPSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Terpene glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpene saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 163002903 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
