Showing NP-Card for microguanidine DA368 (NP0043032)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:32:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043032 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | microguanidine DA368 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | microguanidine DA368 is found in Microcystis aeruginosa. It was first documented in 2013 (Adiv, S., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043032 (microguanidine DA368)Mrv1652306212102323D 62 61 0 0 0 0 999 V2000 -0.1669 -2.0008 1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8340 -1.4412 0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2399 -1.9645 0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6007 -0.2356 -0.4231 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3895 0.8443 0.0705 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9462 -0.4511 -1.9035 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0033 -1.4291 -2.6129 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2408 -0.7660 -3.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0965 -0.3154 -4.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3648 -0.6536 -2.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7090 -0.1202 -2.8551 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9699 1.1683 -2.2058 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4983 1.1068 -0.8370 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9192 2.2030 0.0692 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4003 2.0781 0.2633 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8155 3.2415 1.0948 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9396 2.6830 2.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0848 3.3150 3.3630 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1339 1.7591 1.9714 O 0 5 0 0 0 1 0 0 0 0 0 0 -1.0778 4.3413 0.1727 N 0 3 1 0 0 4 0 0 0 0 0 0 -0.6974 5.4966 1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2098 3.7621 -0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9714 4.8483 -0.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9515 2.3104 -2.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9877 2.6639 -3.7235 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0153 3.1188 -2.8351 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0047 -2.8457 1.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1758 -1.6028 1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9279 -1.1692 0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3208 -2.7654 1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5764 -2.3737 -0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4412 0.0873 -0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9695 1.0777 0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9766 -0.8184 -1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9534 0.5182 -2.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2806 -2.2558 -1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5506 -1.9051 -3.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8487 -1.1685 -5.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9999 0.1411 -5.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2920 0.4228 -4.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3401 -1.0386 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8056 -0.0307 -3.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4781 -0.8462 -2.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2832 0.1316 -0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5907 1.1960 -0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1733 3.1927 -0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4054 2.1278 1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2336 1.1220 0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9075 1.9912 -0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6444 3.8004 1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6051 5.8675 1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0303 5.1494 1.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2485 6.2872 0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6724 4.5353 -1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0284 2.8959 -1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8899 3.5043 0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1492 4.0431 -1.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4633 5.6732 -1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9063 5.2018 -0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2660 1.9410 -3.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0295 3.9238 -3.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8982 2.7651 -2.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 11 12 1 0 0 0 0 17 18 2 0 0 0 0 7 8 1 0 0 0 0 16 20 1 0 0 0 0 12 13 1 0 0 0 0 20 21 1 1 0 0 0 20 22 1 0 0 0 0 13 14 1 0 0 0 0 20 23 1 0 0 0 0 8 10 2 0 0 0 0 12 24 1 0 0 0 0 14 15 1 0 0 0 0 24 26 1 0 0 0 0 6 7 1 0 0 0 0 24 25 2 3 0 0 0 15 16 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 4 2 1 0 0 0 0 16 17 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 2 1 2 3 0 0 0 17 19 1 0 0 0 0 2 3 1 0 0 0 0 4 32 1 6 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 1 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 25 60 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 5 33 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 M CHG 2 19 -1 20 1 M END 3D MOL for NP0043032 (microguanidine DA368)RDKit 3D 62 61 0 0 0 0 0 0 0 0999 V2000 -0.1669 -2.0008 1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8340 -1.4412 0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2399 -1.9645 0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6007 -0.2356 -0.4231 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3895 0.8443 0.0705 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9462 -0.4511 -1.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0033 -1.4291 -2.6129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2408 -0.7660 -3.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0965 -0.3154 -4.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3648 -0.6536 -2.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7090 -0.1202 -2.8551 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9699 1.1683 -2.2058 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4983 1.1068 -0.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9192 2.2030 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4003 2.0781 0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8155 3.2415 1.0948 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9396 2.6830 2.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0848 3.3150 3.3630 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1339 1.7591 1.9714 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.0778 4.3413 0.1727 N 0 0 1 0 0 4 0 0 0 0 0 0 -0.6974 5.4966 1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2098 3.7621 -0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9714 4.8483 -0.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9515 2.3104 -2.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9877 2.6639 -3.7235 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0153 3.1188 -2.8351 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0047 -2.8457 1.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1758 -1.6028 1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9279 -1.1692 0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3208 -2.7654 1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5764 -2.3737 -0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4412 0.0873 -0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9695 1.0777 0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9766 -0.8184 -1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9534 0.5182 -2.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2806 -2.2558 -1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5506 -1.9051 -3.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8487 -1.1685 -5.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9999 0.1411 -5.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2920 0.4228 -4.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3401 -1.0386 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8056 -0.0307 -3.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4781 -0.8462 -2.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2832 0.1316 -0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5907 1.1960 -0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1733 3.1927 -0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4054 2.1278 1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2336 1.1220 0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9075 1.9912 -0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6444 3.8004 1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6051 5.8675 1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0303 5.1494 1.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2485 6.2872 0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6724 4.5353 -1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0284 2.8959 -1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8899 3.5043 0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1492 4.0431 -1.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4633 5.6732 -1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9063 5.2018 -0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2660 1.9410 -3.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0295 3.9238 -3.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8982 2.7651 -2.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 11 12 1 0 17 18 2 0 7 8 1 0 16 20 1 0 12 13 1 0 20 21 1 1 20 22 1 0 13 14 1 0 20 23 1 0 8 10 2 0 12 24 1 0 14 15 1 0 24 26 1 0 6 7 1 0 24 25 2 3 15 16 1 0 8 9 1 0 10 11 1 0 4 2 1 0 16 17 1 0 4 5 1 0 4 6 1 0 2 1 2 3 17 19 1 0 2 3 1 0 4 32 1 6 6 34 1 0 6 35 1 0 7 36 1 0 7 37 1 0 10 41 1 0 11 42 1 0 11 43 1 0 13 44 1 0 13 45 1 0 14 46 1 0 14 47 1 0 15 48 1 0 15 49 1 0 16 50 1 1 21 51 1 0 21 52 1 0 21 53 1 0 22 54 1 0 22 55 1 0 22 56 1 0 23 57 1 0 23 58 1 0 23 59 1 0 26 61 1 0 26 62 1 0 25 60 1 0 9 38 1 0 9 39 1 0 9 40 1 0 5 33 1 0 1 27 1 0 1 28 1 0 3 29 1 0 3 30 1 0 3 31 1 0 M CHG 2 19 -1 20 1 M END 3D SDF for NP0043032 (microguanidine DA368)Mrv1652306212102323D 62 61 0 0 0 0 999 V2000 -0.1669 -2.0008 1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8340 -1.4412 0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2399 -1.9645 0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6007 -0.2356 -0.4231 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3895 0.8443 0.0705 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9462 -0.4511 -1.9035 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0033 -1.4291 -2.6129 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2408 -0.7660 -3.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0965 -0.3154 -4.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3648 -0.6536 -2.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7090 -0.1202 -2.8551 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9699 1.1683 -2.2058 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4983 1.1068 -0.8370 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9192 2.2030 0.0692 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4003 2.0781 0.2633 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8155 3.2415 1.0948 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9396 2.6830 2.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0848 3.3150 3.3630 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1339 1.7591 1.9714 O 0 5 0 0 0 1 0 0 0 0 0 0 -1.0778 4.3413 0.1727 N 0 3 1 0 0 4 0 0 0 0 0 0 -0.6974 5.4966 1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2098 3.7621 -0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9714 4.8483 -0.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9515 2.3104 -2.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9877 2.6639 -3.7235 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0153 3.1188 -2.8351 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0047 -2.8457 1.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1758 -1.6028 1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9279 -1.1692 0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3208 -2.7654 1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5764 -2.3737 -0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4412 0.0873 -0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9695 1.0777 0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9766 -0.8184 -1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9534 0.5182 -2.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2806 -2.2558 -1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5506 -1.9051 -3.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8487 -1.1685 -5.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9999 0.1411 -5.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2920 0.4228 -4.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3401 -1.0386 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8056 -0.0307 -3.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4781 -0.8462 -2.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2832 0.1316 -0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5907 1.1960 -0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1733 3.1927 -0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4054 2.1278 1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2336 1.1220 0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9075 1.9912 -0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6444 3.8004 1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6051 5.8675 1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0303 5.1494 1.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2485 6.2872 0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6724 4.5353 -1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0284 2.8959 -1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8899 3.5043 0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1492 4.0431 -1.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4633 5.6732 -1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9063 5.2018 -0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2660 1.9410 -3.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0295 3.9238 -3.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8982 2.7651 -2.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 11 12 1 0 0 0 0 17 18 2 0 0 0 0 7 8 1 0 0 0 0 16 20 1 0 0 0 0 12 13 1 0 0 0 0 20 21 1 1 0 0 0 20 22 1 0 0 0 0 13 14 1 0 0 0 0 20 23 1 0 0 0 0 8 10 2 0 0 0 0 12 24 1 0 0 0 0 14 15 1 0 0 0 0 24 26 1 0 0 0 0 6 7 1 0 0 0 0 24 25 2 3 0 0 0 15 16 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 4 2 1 0 0 0 0 16 17 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 2 1 2 3 0 0 0 17 19 1 0 0 0 0 2 3 1 0 0 0 0 4 32 1 6 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 1 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 25 60 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 5 33 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 M CHG 2 19 -1 20 1 M END > <DATABASE_ID> NP0043032 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])N(C(=N[H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([O-])=O)[N+](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C19H36N4O3/c1-14(2)17(24)10-9-15(3)11-13-22(19(20)21)12-7-8-16(18(25)26)23(4,5)6/h11,16-17,24H,1,7-10,12-13H2,2-6H3,(H3-,20,21,25,26)/b15-11+/t16-,17-/m0/s1 > <INCHI_KEY> AKACXVQTFMNJJA-JBAYFQIUSA-N > <FORMULA> C19H36N4O3 > <MOLECULAR_WEIGHT> 368.522 > <EXACT_MASS> 368.278741035 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 62 > <JCHEM_AVERAGE_POLARIZABILITY> 40.9615586365695 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-5-{N-[(2E,6S)-6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]carbamimidamido}-2-(trimethylazaniumyl)pentanoate > <ALOGPS_LOGP> -0.57 > <JCHEM_LOGP> -4.369636723735223 > <ALOGPS_LOGS> -4.34 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA> 18.09893448128029 > <JCHEM_PKA_STRONGEST_ACIDIC> 2.0733081473042927 > <JCHEM_PKA_STRONGEST_BASIC> 12.099480211936706 > <JCHEM_POLAR_SURFACE_AREA> 113.46999999999998 > <JCHEM_REFRACTIVITY> 139.40160000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 12 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.94e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S)-5-{N-[(2E,6S)-6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]carbamimidamido}-2-(trimethylammonio)pentanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043032 (microguanidine DA368)RDKit 3D 62 61 0 0 0 0 0 0 0 0999 V2000 -0.1669 -2.0008 1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8340 -1.4412 0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2399 -1.9645 0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6007 -0.2356 -0.4231 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3895 0.8443 0.0705 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9462 -0.4511 -1.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0033 -1.4291 -2.6129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2408 -0.7660 -3.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0965 -0.3154 -4.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3648 -0.6536 -2.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7090 -0.1202 -2.8551 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9699 1.1683 -2.2058 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4983 1.1068 -0.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9192 2.2030 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4003 2.0781 0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8155 3.2415 1.0948 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9396 2.6830 2.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0848 3.3150 3.3630 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1339 1.7591 1.9714 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.0778 4.3413 0.1727 N 0 0 1 0 0 4 0 0 0 0 0 0 -0.6974 5.4966 1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2098 3.7621 -0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9714 4.8483 -0.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9515 2.3104 -2.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9877 2.6639 -3.7235 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0153 3.1188 -2.8351 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0047 -2.8457 1.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1758 -1.6028 1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9279 -1.1692 0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3208 -2.7654 1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5764 -2.3737 -0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4412 0.0873 -0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9695 1.0777 0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9766 -0.8184 -1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9534 0.5182 -2.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2806 -2.2558 -1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5506 -1.9051 -3.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8487 -1.1685 -5.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9999 0.1411 -5.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2920 0.4228 -4.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3401 -1.0386 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8056 -0.0307 -3.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4781 -0.8462 -2.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2832 0.1316 -0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5907 1.1960 -0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1733 3.1927 -0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4054 2.1278 1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2336 1.1220 0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9075 1.9912 -0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6444 3.8004 1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6051 5.8675 1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0303 5.1494 1.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2485 6.2872 0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6724 4.5353 -1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0284 2.8959 -1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8899 3.5043 0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1492 4.0431 -1.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4633 5.6732 -1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9063 5.2018 -0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2660 1.9410 -3.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0295 3.9238 -3.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8982 2.7651 -2.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 11 12 1 0 17 18 2 0 7 8 1 0 16 20 1 0 12 13 1 0 20 21 1 1 20 22 1 0 13 14 1 0 20 23 1 0 8 10 2 0 12 24 1 0 14 15 1 0 24 26 1 0 6 7 1 0 24 25 2 3 15 16 1 0 8 9 1 0 10 11 1 0 4 2 1 0 16 17 1 0 4 5 1 0 4 6 1 0 2 1 2 3 17 19 1 0 2 3 1 0 4 32 1 6 6 34 1 0 6 35 1 0 7 36 1 0 7 37 1 0 10 41 1 0 11 42 1 0 11 43 1 0 13 44 1 0 13 45 1 0 14 46 1 0 14 47 1 0 15 48 1 0 15 49 1 0 16 50 1 1 21 51 1 0 21 52 1 0 21 53 1 0 22 54 1 0 22 55 1 0 22 56 1 0 23 57 1 0 23 58 1 0 23 59 1 0 26 61 1 0 26 62 1 0 25 60 1 0 9 38 1 0 9 39 1 0 9 40 1 0 5 33 1 0 1 27 1 0 1 28 1 0 3 29 1 0 3 30 1 0 3 31 1 0 M CHG 2 19 -1 20 1 M END PDB for NP0043032 (microguanidine DA368)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 -0.167 -2.001 1.166 0.00 0.00 C+0 HETATM 2 C UNK 0 0.834 -1.441 0.464 0.00 0.00 C+0 HETATM 3 C UNK 0 2.240 -1.964 0.573 0.00 0.00 C+0 HETATM 4 C UNK 0 0.601 -0.236 -0.423 0.00 0.00 C+0 HETATM 5 O UNK 0 1.389 0.844 0.071 0.00 0.00 O+0 HETATM 6 C UNK 0 0.946 -0.451 -1.904 0.00 0.00 C+0 HETATM 7 C UNK 0 0.003 -1.429 -2.613 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.241 -0.766 -3.186 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.097 -0.315 -4.617 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.365 -0.654 -2.447 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.709 -0.120 -2.855 0.00 0.00 C+0 HETATM 12 N UNK 0 -3.970 1.168 -2.206 0.00 0.00 N+0 HETATM 13 C UNK 0 -4.498 1.107 -0.837 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.919 2.203 0.069 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.400 2.078 0.263 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.815 3.241 1.095 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.940 2.683 2.280 0.00 0.00 C+0 HETATM 18 O UNK 0 -1.085 3.315 3.363 0.00 0.00 O+0 HETATM 19 O UNK 0 -0.134 1.759 1.971 0.00 0.00 O-1 HETATM 20 N UNK 0 -1.078 4.341 0.173 0.00 0.00 N+1 HETATM 21 C UNK 0 -0.697 5.497 1.099 0.00 0.00 C+0 HETATM 22 C UNK 0 0.210 3.762 -0.407 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.971 4.848 -0.929 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.951 2.310 -2.946 0.00 0.00 C+0 HETATM 25 N UNK 0 -2.988 2.664 -3.724 0.00 0.00 N+0 HETATM 26 N UNK 0 -5.015 3.119 -2.835 0.00 0.00 N+0 HETATM 27 H UNK 0 0.005 -2.846 1.825 0.00 0.00 H+0 HETATM 28 H UNK 0 -1.176 -1.603 1.131 0.00 0.00 H+0 HETATM 29 H UNK 0 2.928 -1.169 0.876 0.00 0.00 H+0 HETATM 30 H UNK 0 2.321 -2.765 1.316 0.00 0.00 H+0 HETATM 31 H UNK 0 2.576 -2.374 -0.385 0.00 0.00 H+0 HETATM 32 H UNK 0 -0.441 0.087 -0.360 0.00 0.00 H+0 HETATM 33 H UNK 0 0.970 1.078 0.944 0.00 0.00 H+0 HETATM 34 H UNK 0 1.977 -0.818 -1.989 0.00 0.00 H+0 HETATM 35 H UNK 0 0.953 0.518 -2.420 0.00 0.00 H+0 HETATM 36 H UNK 0 -0.281 -2.256 -1.951 0.00 0.00 H+0 HETATM 37 H UNK 0 0.551 -1.905 -3.437 0.00 0.00 H+0 HETATM 38 H UNK 0 -0.849 -1.169 -5.257 0.00 0.00 H+0 HETATM 39 H UNK 0 -2.000 0.141 -5.025 0.00 0.00 H+0 HETATM 40 H UNK 0 -0.292 0.423 -4.699 0.00 0.00 H+0 HETATM 41 H UNK 0 -2.340 -1.039 -1.428 0.00 0.00 H+0 HETATM 42 H UNK 0 -3.806 -0.031 -3.942 0.00 0.00 H+0 HETATM 43 H UNK 0 -4.478 -0.846 -2.562 0.00 0.00 H+0 HETATM 44 H UNK 0 -4.283 0.132 -0.383 0.00 0.00 H+0 HETATM 45 H UNK 0 -5.591 1.196 -0.867 0.00 0.00 H+0 HETATM 46 H UNK 0 -4.173 3.193 -0.320 0.00 0.00 H+0 HETATM 47 H UNK 0 -4.405 2.128 1.050 0.00 0.00 H+0 HETATM 48 H UNK 0 -2.234 1.122 0.774 0.00 0.00 H+0 HETATM 49 H UNK 0 -1.908 1.991 -0.707 0.00 0.00 H+0 HETATM 50 H UNK 0 -2.644 3.800 1.551 0.00 0.00 H+0 HETATM 51 H UNK 0 -1.605 5.867 1.584 0.00 0.00 H+0 HETATM 52 H UNK 0 0.030 5.149 1.837 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.249 6.287 0.490 0.00 0.00 H+0 HETATM 54 H UNK 0 0.672 4.535 -1.029 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.028 2.896 -1.025 0.00 0.00 H+0 HETATM 56 H UNK 0 0.890 3.504 0.407 0.00 0.00 H+0 HETATM 57 H UNK 0 -2.149 4.043 -1.638 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.463 5.673 -1.438 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.906 5.202 -0.486 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.266 1.941 -3.641 0.00 0.00 H+0 HETATM 61 H UNK 0 -5.029 3.924 -3.446 0.00 0.00 H+0 HETATM 62 H UNK 0 -5.898 2.765 -2.504 0.00 0.00 H+0 CONECT 1 2 27 28 CONECT 2 4 1 3 CONECT 3 2 29 30 31 CONECT 4 2 5 6 32 CONECT 5 4 33 CONECT 6 7 4 34 35 CONECT 7 8 6 36 37 CONECT 8 7 10 9 CONECT 9 8 38 39 40 CONECT 10 8 11 41 CONECT 11 12 10 42 43 CONECT 12 11 13 24 CONECT 13 12 14 44 45 CONECT 14 13 15 46 47 CONECT 15 14 16 48 49 CONECT 16 20 15 17 50 CONECT 17 18 16 19 CONECT 18 17 CONECT 19 17 CONECT 20 16 21 22 23 CONECT 21 20 51 52 53 CONECT 22 20 54 55 56 CONECT 23 20 57 58 59 CONECT 24 12 26 25 CONECT 25 24 60 CONECT 26 24 61 62 CONECT 27 1 CONECT 28 1 CONECT 29 3 CONECT 30 3 CONECT 31 3 CONECT 32 4 CONECT 33 5 CONECT 34 6 CONECT 35 6 CONECT 36 7 CONECT 37 7 CONECT 38 9 CONECT 39 9 CONECT 40 9 CONECT 41 10 CONECT 42 11 CONECT 43 11 CONECT 44 13 CONECT 45 13 CONECT 46 14 CONECT 47 14 CONECT 48 15 CONECT 49 15 CONECT 50 16 CONECT 51 21 CONECT 52 21 CONECT 53 21 CONECT 54 22 CONECT 55 22 CONECT 56 22 CONECT 57 23 CONECT 58 23 CONECT 59 23 CONECT 60 25 CONECT 61 26 CONECT 62 26 MASTER 0 0 0 0 0 0 0 0 62 0 122 0 END SMILES for NP0043032 (microguanidine DA368)[H]O[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])N(C(=N[H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([O-])=O)[N+](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H] INCHI for NP0043032 (microguanidine DA368)InChI=1S/C19H36N4O3/c1-14(2)17(24)10-9-15(3)11-13-22(19(20)21)12-7-8-16(18(25)26)23(4,5)6/h11,16-17,24H,1,7-10,12-13H2,2-6H3,(H3-,20,21,25,26)/b15-11+/t16-,17-/m0/s1 3D Structure for NP0043032 (microguanidine DA368) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C19H36N4O3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 368.5220 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 368.27874 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S)-5-{N-[(2E,6S)-6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]carbamimidamido}-2-(trimethylazaniumyl)pentanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S)-5-{N-[(2E,6S)-6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]carbamimidamido}-2-(trimethylammonio)pentanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])N(C(=N[H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([O-])=O)[N+](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C19H36N4O3/c1-14(2)17(24)10-9-15(3)11-13-22(19(20)21)12-7-8-16(18(25)26)23(4,5)6/h11,16-17,24H,1,7-10,12-13H2,2-6H3,(H3-,20,21,25,26)/b15-11+/t16-,17-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | AKACXVQTFMNJJA-JBAYFQIUSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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