Showing NP-Card for Nemadectin alpha (NP0025606)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:41:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025606 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Nemadectin alpha | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | It was first documented in 2001 (Fang, K., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025606 (Nemadectin alpha)Mrv1652306192119413D 96100 0 0 0 0 999 V2000 -4.9020 -6.6232 3.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3455 -5.2363 3.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5637 -4.9238 2.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0028 -3.5410 2.1333 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0842 -3.2259 0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9894 -3.5816 -0.0992 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0166 -2.4725 0.2673 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9829 -2.0283 -1.1082 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5412 -1.6000 -1.3859 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4249 -0.0824 -1.2606 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0156 0.4286 -1.4154 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0351 -0.2108 -0.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2054 -0.0274 0.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3518 -0.7214 1.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3601 0.9075 1.6628 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4639 0.2342 2.7379 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2598 -0.1622 3.9872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6180 1.2055 3.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9510 1.0522 3.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7224 -0.0891 2.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7605 -1.3004 3.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0352 -1.7253 4.5356 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7484 -2.8772 5.0421 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0305 -2.8607 4.3690 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7453 -4.2174 4.4745 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5191 -4.7653 5.7732 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7135 -2.4226 2.9388 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8924 -1.9249 2.3113 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1982 0.5177 -2.3102 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5705 0.1057 -2.3947 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9704 -0.8756 -1.2871 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8075 -0.5114 -3.7817 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6106 0.5262 -4.8862 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2248 0.8406 -5.0290 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4509 1.7850 -4.6172 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1792 2.8693 -5.6635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2067 2.2894 -3.1798 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1182 3.4456 -2.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5943 3.1422 -2.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5864 4.6452 -2.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3115 5.9106 -2.0557 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0575 6.2207 -0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8496 7.0737 -2.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4272 1.2395 -2.2313 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9937 -6.5871 3.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5041 -7.0869 4.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6504 -7.2767 2.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2949 -5.6977 1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9379 -3.6122 2.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2295 -2.8731 -1.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2794 -1.8905 -2.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1456 -2.1173 -0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8141 0.2624 -0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0336 1.5190 -1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3381 0.2768 -2.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7131 -0.8898 -1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1182 -1.0504 0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9990 -1.6083 2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8443 -0.0478 2.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7222 1.5125 1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0302 1.6357 2.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0078 -0.6655 2.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6001 -0.4009 4.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8705 -1.0494 3.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9232 0.6462 4.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2488 2.1693 3.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5646 1.9068 3.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4142 0.1231 1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0360 -0.9538 5.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0146 -2.0494 4.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6535 -2.1210 4.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8247 -4.0533 4.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6156 -4.4799 6.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3558 -2.6686 1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0573 -0.3238 -0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9844 -1.2600 -1.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1175 -1.3460 -3.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8345 -0.8921 -3.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9203 0.0862 -5.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8567 0.9737 -4.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5016 1.4771 -4.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1673 3.2769 -5.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8864 3.6993 -5.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2881 2.4654 -6.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1636 2.6192 -3.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9989 3.1183 -3.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7846 2.1711 -2.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1696 3.8711 -2.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5002 4.7457 -2.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3910 5.8090 -2.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4110 5.4033 0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5871 7.1312 -0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9910 6.3700 -0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3870 7.9921 -2.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0408 6.8636 -3.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7774 7.2683 -2.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 21 22 1 0 0 0 0 8 31 1 0 0 0 0 31 30 1 0 0 0 0 22 23 1 0 0 0 0 24 23 1 0 0 0 0 27 21 1 0 0 0 0 27 24 1 0 0 0 0 30 29 1 1 0 0 0 37 35 1 0 0 0 0 10 11 1 0 0 0 0 35 33 1 0 0 0 0 11 12 1 0 0 0 0 10 9 1 0 0 0 0 27 4 1 0 0 0 0 24 25 1 0 0 0 0 25 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 12 13 2 0 0 0 0 4 5 1 0 0 0 0 5 7 1 0 0 0 0 13 15 1 0 0 0 0 5 6 2 0 0 0 0 8 7 1 0 0 0 0 32 30 1 0 0 0 0 37 38 1 0 0 0 0 15 16 1 0 0 0 0 25 26 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 16 17 1 0 0 0 0 35 36 1 0 0 0 0 30 44 1 0 0 0 0 38 39 1 0 0 0 0 16 18 1 0 0 0 0 38 40 2 0 0 0 0 44 37 1 0 0 0 0 40 41 1 0 0 0 0 18 19 2 0 0 0 0 41 42 1 0 0 0 0 10 29 1 0 0 0 0 41 43 1 0 0 0 0 19 20 1 0 0 0 0 13 14 1 0 0 0 0 9 8 1 0 0 0 0 2 1 1 0 0 0 0 20 21 2 0 0 0 0 27 28 1 6 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 37 85 1 6 0 0 0 35 81 1 1 0 0 0 33 79 1 6 0 0 0 10 53 1 1 0 0 0 9 51 1 0 0 0 0 9 52 1 0 0 0 0 8 50 1 6 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 11 54 1 0 0 0 0 11 55 1 0 0 0 0 12 56 1 0 0 0 0 15 60 1 0 0 0 0 15 61 1 0 0 0 0 16 62 1 6 0 0 0 17 63 1 0 0 0 0 17 64 1 0 0 0 0 17 65 1 0 0 0 0 18 66 1 0 0 0 0 19 67 1 0 0 0 0 20 68 1 0 0 0 0 22 69 1 0 0 0 0 22 70 1 0 0 0 0 24 71 1 1 0 0 0 25 72 1 1 0 0 0 3 48 1 0 0 0 0 4 49 1 1 0 0 0 26 73 1 0 0 0 0 34 80 1 0 0 0 0 36 82 1 0 0 0 0 36 83 1 0 0 0 0 36 84 1 0 0 0 0 39 86 1 0 0 0 0 39 87 1 0 0 0 0 39 88 1 0 0 0 0 40 89 1 0 0 0 0 41 90 1 1 0 0 0 42 91 1 0 0 0 0 42 92 1 0 0 0 0 42 93 1 0 0 0 0 43 94 1 0 0 0 0 43 95 1 0 0 0 0 43 96 1 0 0 0 0 14 57 1 0 0 0 0 14 58 1 0 0 0 0 14 59 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 28 74 1 0 0 0 0 M END 3D MOL for NP0025606 (Nemadectin alpha)RDKit 3D 96100 0 0 0 0 0 0 0 0999 V2000 -4.9020 -6.6232 3.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3455 -5.2363 3.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5637 -4.9238 2.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0028 -3.5410 2.1333 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0842 -3.2259 0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9894 -3.5816 -0.0992 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0166 -2.4725 0.2673 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9829 -2.0283 -1.1082 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5412 -1.6000 -1.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4249 -0.0824 -1.2606 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0156 0.4286 -1.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0351 -0.2108 -0.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2054 -0.0274 0.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3518 -0.7214 1.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3601 0.9075 1.6628 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4639 0.2342 2.7379 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2598 -0.1622 3.9872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6180 1.2055 3.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9510 1.0522 3.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7224 -0.0891 2.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7605 -1.3004 3.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0352 -1.7253 4.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7484 -2.8772 5.0421 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0305 -2.8607 4.3690 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7453 -4.2174 4.4745 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5191 -4.7653 5.7732 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7135 -2.4226 2.9388 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8924 -1.9249 2.3113 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1982 0.5177 -2.3102 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5705 0.1057 -2.3947 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9704 -0.8756 -1.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8075 -0.5114 -3.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6106 0.5262 -4.8862 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2248 0.8406 -5.0290 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4509 1.7850 -4.6172 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1792 2.8693 -5.6635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2067 2.2894 -3.1798 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1182 3.4456 -2.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5943 3.1422 -2.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5864 4.6452 -2.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3115 5.9106 -2.0557 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0575 6.2207 -0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8496 7.0737 -2.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4272 1.2395 -2.2313 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9937 -6.5871 3.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5041 -7.0869 4.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6504 -7.2767 2.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2949 -5.6977 1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9379 -3.6122 2.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2295 -2.8731 -1.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2794 -1.8905 -2.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1456 -2.1173 -0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8141 0.2624 -0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0336 1.5190 -1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3381 0.2768 -2.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7131 -0.8898 -1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1182 -1.0504 0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9990 -1.6083 2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8443 -0.0478 2.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7222 1.5125 1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0302 1.6357 2.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0078 -0.6655 2.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6001 -0.4009 4.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8705 -1.0494 3.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9232 0.6462 4.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2488 2.1693 3.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5646 1.9068 3.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4142 0.1231 1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0360 -0.9538 5.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0146 -2.0494 4.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6535 -2.1210 4.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8247 -4.0533 4.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6156 -4.4799 6.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3558 -2.6686 1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0573 -0.3238 -0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9844 -1.2600 -1.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1175 -1.3460 -3.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8345 -0.8921 -3.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9203 0.0862 -5.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8567 0.9737 -4.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5016 1.4771 -4.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1673 3.2769 -5.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8864 3.6993 -5.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2881 2.4654 -6.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1636 2.6192 -3.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9989 3.1183 -3.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7846 2.1711 -2.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1696 3.8711 -2.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5002 4.7457 -2.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3910 5.8090 -2.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4110 5.4033 0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5871 7.1312 -0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9910 6.3700 -0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3870 7.9921 -2.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0408 6.8636 -3.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7774 7.2683 -2.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 21 22 1 0 8 31 1 0 31 30 1 0 22 23 1 0 24 23 1 0 27 21 1 0 27 24 1 0 30 29 1 1 37 35 1 0 10 11 1 0 35 33 1 0 11 12 1 0 10 9 1 0 27 4 1 0 24 25 1 0 25 2 1 0 2 3 2 0 3 4 1 0 12 13 2 0 4 5 1 0 5 7 1 0 13 15 1 0 5 6 2 0 8 7 1 0 32 30 1 0 37 38 1 0 15 16 1 0 25 26 1 0 32 33 1 0 33 34 1 0 16 17 1 0 35 36 1 0 30 44 1 0 38 39 1 0 16 18 1 0 38 40 2 0 44 37 1 0 40 41 1 0 18 19 2 0 41 42 1 0 10 29 1 0 41 43 1 0 19 20 1 0 13 14 1 0 9 8 1 0 2 1 1 0 20 21 2 0 27 28 1 6 32 77 1 0 32 78 1 0 37 85 1 6 35 81 1 1 33 79 1 6 10 53 1 1 9 51 1 0 9 52 1 0 8 50 1 6 31 75 1 0 31 76 1 0 11 54 1 0 11 55 1 0 12 56 1 0 15 60 1 0 15 61 1 0 16 62 1 6 17 63 1 0 17 64 1 0 17 65 1 0 18 66 1 0 19 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 24 71 1 1 25 72 1 1 3 48 1 0 4 49 1 1 26 73 1 0 34 80 1 0 36 82 1 0 36 83 1 0 36 84 1 0 39 86 1 0 39 87 1 0 39 88 1 0 40 89 1 0 41 90 1 1 42 91 1 0 42 92 1 0 42 93 1 0 43 94 1 0 43 95 1 0 43 96 1 0 14 57 1 0 14 58 1 0 14 59 1 0 1 45 1 0 1 46 1 0 1 47 1 0 28 74 1 0 M END 3D SDF for NP0025606 (Nemadectin alpha)Mrv1652306192119413D 96100 0 0 0 0 999 V2000 -4.9020 -6.6232 3.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3455 -5.2363 3.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5637 -4.9238 2.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0028 -3.5410 2.1333 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0842 -3.2259 0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9894 -3.5816 -0.0992 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0166 -2.4725 0.2673 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9829 -2.0283 -1.1082 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5412 -1.6000 -1.3859 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4249 -0.0824 -1.2606 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0156 0.4286 -1.4154 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0351 -0.2108 -0.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2054 -0.0274 0.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3518 -0.7214 1.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3601 0.9075 1.6628 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4639 0.2342 2.7379 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2598 -0.1622 3.9872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6180 1.2055 3.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9510 1.0522 3.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7224 -0.0891 2.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7605 -1.3004 3.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0352 -1.7253 4.5356 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7484 -2.8772 5.0421 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0305 -2.8607 4.3690 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7453 -4.2174 4.4745 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5191 -4.7653 5.7732 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7135 -2.4226 2.9388 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8924 -1.9249 2.3113 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1982 0.5177 -2.3102 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5705 0.1057 -2.3947 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9704 -0.8756 -1.2871 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8075 -0.5114 -3.7817 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6106 0.5262 -4.8862 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2248 0.8406 -5.0290 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4509 1.7850 -4.6172 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1792 2.8693 -5.6635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2067 2.2894 -3.1798 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1182 3.4456 -2.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5943 3.1422 -2.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5864 4.6452 -2.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3115 5.9106 -2.0557 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0575 6.2207 -0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8496 7.0737 -2.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4272 1.2395 -2.2313 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9937 -6.5871 3.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5041 -7.0869 4.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6504 -7.2767 2.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2949 -5.6977 1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9379 -3.6122 2.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2295 -2.8731 -1.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2794 -1.8905 -2.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1456 -2.1173 -0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8141 0.2624 -0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0336 1.5190 -1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3381 0.2768 -2.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7131 -0.8898 -1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1182 -1.0504 0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9990 -1.6083 2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8443 -0.0478 2.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7222 1.5125 1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0302 1.6357 2.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0078 -0.6655 2.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6001 -0.4009 4.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8705 -1.0494 3.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9232 0.6462 4.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2488 2.1693 3.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5646 1.9068 3.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4142 0.1231 1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0360 -0.9538 5.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0146 -2.0494 4.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6535 -2.1210 4.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8247 -4.0533 4.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6156 -4.4799 6.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3558 -2.6686 1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0573 -0.3238 -0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9844 -1.2600 -1.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1175 -1.3460 -3.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8345 -0.8921 -3.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9203 0.0862 -5.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8567 0.9737 -4.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5016 1.4771 -4.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1673 3.2769 -5.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8864 3.6993 -5.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2881 2.4654 -6.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1636 2.6192 -3.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9989 3.1183 -3.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7846 2.1711 -2.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1696 3.8711 -2.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5002 4.7457 -2.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3910 5.8090 -2.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4110 5.4033 0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5871 7.1312 -0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9910 6.3700 -0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3870 7.9921 -2.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0408 6.8636 -3.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7774 7.2683 -2.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 21 22 1 0 0 0 0 8 31 1 0 0 0 0 31 30 1 0 0 0 0 22 23 1 0 0 0 0 24 23 1 0 0 0 0 27 21 1 0 0 0 0 27 24 1 0 0 0 0 30 29 1 1 0 0 0 37 35 1 0 0 0 0 10 11 1 0 0 0 0 35 33 1 0 0 0 0 11 12 1 0 0 0 0 10 9 1 0 0 0 0 27 4 1 0 0 0 0 24 25 1 0 0 0 0 25 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 12 13 2 0 0 0 0 4 5 1 0 0 0 0 5 7 1 0 0 0 0 13 15 1 0 0 0 0 5 6 2 0 0 0 0 8 7 1 0 0 0 0 32 30 1 0 0 0 0 37 38 1 0 0 0 0 15 16 1 0 0 0 0 25 26 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 16 17 1 0 0 0 0 35 36 1 0 0 0 0 30 44 1 0 0 0 0 38 39 1 0 0 0 0 16 18 1 0 0 0 0 38 40 2 0 0 0 0 44 37 1 0 0 0 0 40 41 1 0 0 0 0 18 19 2 0 0 0 0 41 42 1 0 0 0 0 10 29 1 0 0 0 0 41 43 1 0 0 0 0 19 20 1 0 0 0 0 13 14 1 0 0 0 0 9 8 1 0 0 0 0 2 1 1 0 0 0 0 20 21 2 0 0 0 0 27 28 1 6 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 37 85 1 6 0 0 0 35 81 1 1 0 0 0 33 79 1 6 0 0 0 10 53 1 1 0 0 0 9 51 1 0 0 0 0 9 52 1 0 0 0 0 8 50 1 6 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 11 54 1 0 0 0 0 11 55 1 0 0 0 0 12 56 1 0 0 0 0 15 60 1 0 0 0 0 15 61 1 0 0 0 0 16 62 1 6 0 0 0 17 63 1 0 0 0 0 17 64 1 0 0 0 0 17 65 1 0 0 0 0 18 66 1 0 0 0 0 19 67 1 0 0 0 0 20 68 1 0 0 0 0 22 69 1 0 0 0 0 22 70 1 0 0 0 0 24 71 1 1 0 0 0 25 72 1 1 0 0 0 3 48 1 0 0 0 0 4 49 1 1 0 0 0 26 73 1 0 0 0 0 34 80 1 0 0 0 0 36 82 1 0 0 0 0 36 83 1 0 0 0 0 36 84 1 0 0 0 0 39 86 1 0 0 0 0 39 87 1 0 0 0 0 39 88 1 0 0 0 0 40 89 1 0 0 0 0 41 90 1 1 0 0 0 42 91 1 0 0 0 0 42 92 1 0 0 0 0 42 93 1 0 0 0 0 43 94 1 0 0 0 0 43 95 1 0 0 0 0 43 96 1 0 0 0 0 14 57 1 0 0 0 0 14 58 1 0 0 0 0 14 59 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 28 74 1 0 0 0 0 M END > <DATABASE_ID> NP0025606 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]1([H])C(=C([H])[C@@]2([H])C(=O)O[C@]3([H])C([H])([H])[C@]([H])(O[C@]4(O[C@]([H])(C(=C(/[H])C([H])(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C4([H])[H])C3([H])[H])C([H])([H])\C([H])=C(C([H])([H])[H])/C([H])([H])[C@]([H])(\C([H])=C(\[H])/C(/[H])=C3\C([H])([H])O[C@@]1([H])[C@]23O[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C36H52O8/c1-20(2)13-24(6)32-25(7)30(37)18-35(44-32)17-28-16-27(43-35)12-11-22(4)14-21(3)9-8-10-26-19-41-33-31(38)23(5)15-29(34(39)42-28)36(26,33)40/h8-11,13,15,20-21,25,27-33,37-38,40H,12,14,16-19H2,1-7H3/b9-8-,22-11-,24-13+,26-10+/t21-,25-,27+,28+,29-,30-,31+,32+,33+,35-,36+/m0/s1 > <INCHI_KEY> YNFMRVVYUVPIAN-MMDUKQRMSA-N > <FORMULA> C36H52O8 > <MOLECULAR_WEIGHT> 612.804 > <EXACT_MASS> 612.366218634 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 96 > <JCHEM_AVERAGE_POLARIZABILITY> 69.02131912845626 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1'R,2R,4S,4'R,5S,6S,8'R,10'Z,13'R,14'Z,16'E,20'R,21'R,24'S)-4,21',24'-trihydroxy-5,11',13',22'-tetramethyl-6-[(2E)-4-methylpent-2-en-2-yl]-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one > <ALOGPS_LOGP> 5.25 > <JCHEM_LOGP> 4.763976269333334 > <ALOGPS_LOGS> -4.67 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.629935196099229 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.550409350322589 > <JCHEM_PKA_STRONGEST_BASIC> -2.9336433659138894 > <JCHEM_POLAR_SURFACE_AREA> 114.68000000000002 > <JCHEM_REFRACTIVITY> 171.59460000000007 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.32e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (1'R,2R,4S,4'R,5S,6S,8'R,10'Z,13'R,14'Z,16'E,20'R,21'R,24'S)-4,21',24'-trihydroxy-5,11',13',22'-tetramethyl-6-[(2E)-4-methylpent-2-en-2-yl]-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025606 (Nemadectin alpha)RDKit 3D 96100 0 0 0 0 0 0 0 0999 V2000 -4.9020 -6.6232 3.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3455 -5.2363 3.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5637 -4.9238 2.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0028 -3.5410 2.1333 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0842 -3.2259 0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9894 -3.5816 -0.0992 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0166 -2.4725 0.2673 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9829 -2.0283 -1.1082 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5412 -1.6000 -1.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4249 -0.0824 -1.2606 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0156 0.4286 -1.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0351 -0.2108 -0.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2054 -0.0274 0.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3518 -0.7214 1.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3601 0.9075 1.6628 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4639 0.2342 2.7379 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2598 -0.1622 3.9872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6180 1.2055 3.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9510 1.0522 3.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7224 -0.0891 2.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7605 -1.3004 3.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0352 -1.7253 4.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7484 -2.8772 5.0421 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0305 -2.8607 4.3690 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7453 -4.2174 4.4745 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5191 -4.7653 5.7732 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7135 -2.4226 2.9388 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8924 -1.9249 2.3113 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1982 0.5177 -2.3102 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5705 0.1057 -2.3947 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9704 -0.8756 -1.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8075 -0.5114 -3.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6106 0.5262 -4.8862 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2248 0.8406 -5.0290 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4509 1.7850 -4.6172 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1792 2.8693 -5.6635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2067 2.2894 -3.1798 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1182 3.4456 -2.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5943 3.1422 -2.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5864 4.6452 -2.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3115 5.9106 -2.0557 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0575 6.2207 -0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8496 7.0737 -2.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4272 1.2395 -2.2313 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9937 -6.5871 3.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5041 -7.0869 4.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6504 -7.2767 2.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2949 -5.6977 1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9379 -3.6122 2.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2295 -2.8731 -1.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2794 -1.8905 -2.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1456 -2.1173 -0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8141 0.2624 -0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0336 1.5190 -1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3381 0.2768 -2.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7131 -0.8898 -1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1182 -1.0504 0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9990 -1.6083 2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8443 -0.0478 2.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7222 1.5125 1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0302 1.6357 2.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0078 -0.6655 2.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6001 -0.4009 4.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8705 -1.0494 3.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9232 0.6462 4.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2488 2.1693 3.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5646 1.9068 3.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4142 0.1231 1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0360 -0.9538 5.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0146 -2.0494 4.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6535 -2.1210 4.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8247 -4.0533 4.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6156 -4.4799 6.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3558 -2.6686 1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0573 -0.3238 -0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9844 -1.2600 -1.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1175 -1.3460 -3.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8345 -0.8921 -3.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9203 0.0862 -5.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8567 0.9737 -4.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5016 1.4771 -4.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1673 3.2769 -5.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8864 3.6993 -5.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2881 2.4654 -6.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1636 2.6192 -3.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9989 3.1183 -3.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7846 2.1711 -2.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1696 3.8711 -2.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5002 4.7457 -2.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3910 5.8090 -2.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4110 5.4033 0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5871 7.1312 -0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9910 6.3700 -0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3870 7.9921 -2.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0408 6.8636 -3.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7774 7.2683 -2.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 21 22 1 0 8 31 1 0 31 30 1 0 22 23 1 0 24 23 1 0 27 21 1 0 27 24 1 0 30 29 1 1 37 35 1 0 10 11 1 0 35 33 1 0 11 12 1 0 10 9 1 0 27 4 1 0 24 25 1 0 25 2 1 0 2 3 2 0 3 4 1 0 12 13 2 0 4 5 1 0 5 7 1 0 13 15 1 0 5 6 2 0 8 7 1 0 32 30 1 0 37 38 1 0 15 16 1 0 25 26 1 0 32 33 1 0 33 34 1 0 16 17 1 0 35 36 1 0 30 44 1 0 38 39 1 0 16 18 1 0 38 40 2 0 44 37 1 0 40 41 1 0 18 19 2 0 41 42 1 0 10 29 1 0 41 43 1 0 19 20 1 0 13 14 1 0 9 8 1 0 2 1 1 0 20 21 2 0 27 28 1 6 32 77 1 0 32 78 1 0 37 85 1 6 35 81 1 1 33 79 1 6 10 53 1 1 9 51 1 0 9 52 1 0 8 50 1 6 31 75 1 0 31 76 1 0 11 54 1 0 11 55 1 0 12 56 1 0 15 60 1 0 15 61 1 0 16 62 1 6 17 63 1 0 17 64 1 0 17 65 1 0 18 66 1 0 19 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 24 71 1 1 25 72 1 1 3 48 1 0 4 49 1 1 26 73 1 0 34 80 1 0 36 82 1 0 36 83 1 0 36 84 1 0 39 86 1 0 39 87 1 0 39 88 1 0 40 89 1 0 41 90 1 1 42 91 1 0 42 92 1 0 42 93 1 0 43 94 1 0 43 95 1 0 43 96 1 0 14 57 1 0 14 58 1 0 14 59 1 0 1 45 1 0 1 46 1 0 1 47 1 0 28 74 1 0 M END PDB for NP0025606 (Nemadectin alpha)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -4.902 -6.623 3.613 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.346 -5.236 3.437 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.564 -4.924 2.388 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.003 -3.541 2.133 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.084 -3.226 0.646 0.00 0.00 C+0 HETATM 6 O UNK 0 -3.989 -3.582 -0.099 0.00 0.00 O+0 HETATM 7 O UNK 0 -2.017 -2.473 0.267 0.00 0.00 O+0 HETATM 8 C UNK 0 -1.983 -2.028 -1.108 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.541 -1.600 -1.386 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.425 -0.082 -1.261 0.00 0.00 C+0 HETATM 11 C UNK 0 1.016 0.429 -1.415 0.00 0.00 C+0 HETATM 12 C UNK 0 2.035 -0.211 -0.513 0.00 0.00 C+0 HETATM 13 C UNK 0 2.205 -0.027 0.813 0.00 0.00 C+0 HETATM 14 C UNK 0 3.352 -0.721 1.503 0.00 0.00 C+0 HETATM 15 C UNK 0 1.360 0.908 1.663 0.00 0.00 C+0 HETATM 16 C UNK 0 0.464 0.234 2.738 0.00 0.00 C+0 HETATM 17 C UNK 0 1.260 -0.162 3.987 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.618 1.206 3.167 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.951 1.052 3.138 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.722 -0.089 2.708 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.761 -1.300 3.289 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.035 -1.725 4.536 0.00 0.00 C+0 HETATM 23 O UNK 0 -2.748 -2.877 5.042 0.00 0.00 O+0 HETATM 24 C UNK 0 -4.030 -2.861 4.369 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.745 -4.217 4.474 0.00 0.00 C+0 HETATM 26 O UNK 0 -4.519 -4.765 5.773 0.00 0.00 O+0 HETATM 27 C UNK 0 -3.713 -2.423 2.939 0.00 0.00 C+0 HETATM 28 O UNK 0 -4.892 -1.925 2.311 0.00 0.00 O+0 HETATM 29 O UNK 0 -1.198 0.518 -2.310 0.00 0.00 O+0 HETATM 30 C UNK 0 -2.571 0.106 -2.395 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.970 -0.876 -1.287 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.808 -0.511 -3.782 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.611 0.526 -4.886 0.00 0.00 C+0 HETATM 34 O UNK 0 -1.225 0.841 -5.029 0.00 0.00 O+0 HETATM 35 C UNK 0 -3.451 1.785 -4.617 0.00 0.00 C+0 HETATM 36 C UNK 0 -3.179 2.869 -5.664 0.00 0.00 C+0 HETATM 37 C UNK 0 -3.207 2.289 -3.180 0.00 0.00 C+0 HETATM 38 C UNK 0 -4.118 3.446 -2.772 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.594 3.142 -2.741 0.00 0.00 C+0 HETATM 40 C UNK 0 -3.586 4.645 -2.451 0.00 0.00 C+0 HETATM 41 C UNK 0 -4.311 5.911 -2.056 0.00 0.00 C+0 HETATM 42 C UNK 0 -4.058 6.221 -0.581 0.00 0.00 C+0 HETATM 43 C UNK 0 -3.850 7.074 -2.936 0.00 0.00 C+0 HETATM 44 O UNK 0 -3.427 1.240 -2.231 0.00 0.00 O+0 HETATM 45 H UNK 0 -5.994 -6.587 3.687 0.00 0.00 H+0 HETATM 46 H UNK 0 -4.504 -7.087 4.521 0.00 0.00 H+0 HETATM 47 H UNK 0 -4.650 -7.277 2.771 0.00 0.00 H+0 HETATM 48 H UNK 0 -3.295 -5.698 1.669 0.00 0.00 H+0 HETATM 49 H UNK 0 -1.938 -3.612 2.397 0.00 0.00 H+0 HETATM 50 H UNK 0 -2.229 -2.873 -1.763 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.279 -1.891 -2.411 0.00 0.00 H+0 HETATM 52 H UNK 0 0.146 -2.117 -0.708 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.814 0.262 -0.295 0.00 0.00 H+0 HETATM 54 H UNK 0 1.034 1.519 -1.290 0.00 0.00 H+0 HETATM 55 H UNK 0 1.338 0.277 -2.455 0.00 0.00 H+0 HETATM 56 H UNK 0 2.713 -0.890 -1.031 0.00 0.00 H+0 HETATM 57 H UNK 0 4.118 -1.050 0.792 0.00 0.00 H+0 HETATM 58 H UNK 0 2.999 -1.608 2.035 0.00 0.00 H+0 HETATM 59 H UNK 0 3.844 -0.048 2.211 0.00 0.00 H+0 HETATM 60 H UNK 0 0.722 1.513 1.007 0.00 0.00 H+0 HETATM 61 H UNK 0 2.030 1.636 2.141 0.00 0.00 H+0 HETATM 62 H UNK 0 0.008 -0.666 2.308 0.00 0.00 H+0 HETATM 63 H UNK 0 0.600 -0.401 4.828 0.00 0.00 H+0 HETATM 64 H UNK 0 1.871 -1.049 3.808 0.00 0.00 H+0 HETATM 65 H UNK 0 1.923 0.646 4.315 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.249 2.169 3.521 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.565 1.907 3.427 0.00 0.00 H+0 HETATM 68 H UNK 0 -3.414 0.123 1.893 0.00 0.00 H+0 HETATM 69 H UNK 0 -2.036 -0.954 5.311 0.00 0.00 H+0 HETATM 70 H UNK 0 -1.015 -2.049 4.321 0.00 0.00 H+0 HETATM 71 H UNK 0 -4.654 -2.121 4.895 0.00 0.00 H+0 HETATM 72 H UNK 0 -5.825 -4.053 4.368 0.00 0.00 H+0 HETATM 73 H UNK 0 -3.616 -4.480 6.017 0.00 0.00 H+0 HETATM 74 H UNK 0 -5.356 -2.669 1.881 0.00 0.00 H+0 HETATM 75 H UNK 0 -3.057 -0.324 -0.342 0.00 0.00 H+0 HETATM 76 H UNK 0 -3.984 -1.260 -1.457 0.00 0.00 H+0 HETATM 77 H UNK 0 -2.118 -1.346 -3.949 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.834 -0.892 -3.846 0.00 0.00 H+0 HETATM 79 H UNK 0 -2.920 0.086 -5.841 0.00 0.00 H+0 HETATM 80 H UNK 0 -0.857 0.974 -4.131 0.00 0.00 H+0 HETATM 81 H UNK 0 -4.502 1.477 -4.708 0.00 0.00 H+0 HETATM 82 H UNK 0 -2.167 3.277 -5.568 0.00 0.00 H+0 HETATM 83 H UNK 0 -3.886 3.699 -5.566 0.00 0.00 H+0 HETATM 84 H UNK 0 -3.288 2.465 -6.676 0.00 0.00 H+0 HETATM 85 H UNK 0 -2.164 2.619 -3.087 0.00 0.00 H+0 HETATM 86 H UNK 0 -5.999 3.118 -3.757 0.00 0.00 H+0 HETATM 87 H UNK 0 -5.785 2.171 -2.272 0.00 0.00 H+0 HETATM 88 H UNK 0 -6.170 3.871 -2.165 0.00 0.00 H+0 HETATM 89 H UNK 0 -2.500 4.746 -2.478 0.00 0.00 H+0 HETATM 90 H UNK 0 -5.391 5.809 -2.202 0.00 0.00 H+0 HETATM 91 H UNK 0 -4.411 5.403 0.057 0.00 0.00 H+0 HETATM 92 H UNK 0 -4.587 7.131 -0.280 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.991 6.370 -0.378 0.00 0.00 H+0 HETATM 94 H UNK 0 -4.387 7.992 -2.676 0.00 0.00 H+0 HETATM 95 H UNK 0 -4.041 6.864 -3.994 0.00 0.00 H+0 HETATM 96 H UNK 0 -2.777 7.268 -2.819 0.00 0.00 H+0 CONECT 1 2 45 46 47 CONECT 2 25 3 1 CONECT 3 2 4 48 CONECT 4 27 3 5 49 CONECT 5 4 7 6 CONECT 6 5 CONECT 7 5 8 CONECT 8 31 7 9 50 CONECT 9 10 8 51 52 CONECT 10 11 9 29 53 CONECT 11 10 12 54 55 CONECT 12 11 13 56 CONECT 13 12 15 14 CONECT 14 13 57 58 59 CONECT 15 13 16 60 61 CONECT 16 15 17 18 62 CONECT 17 16 63 64 65 CONECT 18 16 19 66 CONECT 19 18 20 67 CONECT 20 19 21 68 CONECT 21 22 27 20 CONECT 22 21 23 69 70 CONECT 23 22 24 CONECT 24 23 27 25 71 CONECT 25 24 2 26 72 CONECT 26 25 73 CONECT 27 21 24 4 28 CONECT 28 27 74 CONECT 29 30 10 CONECT 30 31 29 32 44 CONECT 31 8 30 75 76 CONECT 32 30 33 77 78 CONECT 33 35 32 34 79 CONECT 34 33 80 CONECT 35 37 33 36 81 CONECT 36 35 82 83 84 CONECT 37 35 38 44 85 CONECT 38 37 39 40 CONECT 39 38 86 87 88 CONECT 40 38 41 89 CONECT 41 40 42 43 90 CONECT 42 41 91 92 93 CONECT 43 41 94 95 96 CONECT 44 30 37 CONECT 45 1 CONECT 46 1 CONECT 47 1 CONECT 48 3 CONECT 49 4 CONECT 50 8 CONECT 51 9 CONECT 52 9 CONECT 53 10 CONECT 54 11 CONECT 55 11 CONECT 56 12 CONECT 57 14 CONECT 58 14 CONECT 59 14 CONECT 60 15 CONECT 61 15 CONECT 62 16 CONECT 63 17 CONECT 64 17 CONECT 65 17 CONECT 66 18 CONECT 67 19 CONECT 68 20 CONECT 69 22 CONECT 70 22 CONECT 71 24 CONECT 72 25 CONECT 73 26 CONECT 74 28 CONECT 75 31 CONECT 76 31 CONECT 77 32 CONECT 78 32 CONECT 79 33 CONECT 80 34 CONECT 81 35 CONECT 82 36 CONECT 83 36 CONECT 84 36 CONECT 85 37 CONECT 86 39 CONECT 87 39 CONECT 88 39 CONECT 89 40 CONECT 90 41 CONECT 91 42 CONECT 92 42 CONECT 93 42 CONECT 94 43 CONECT 95 43 CONECT 96 43 MASTER 0 0 0 0 0 0 0 0 96 0 200 0 END SMILES for NP0025606 (Nemadectin alpha)[H]O[C@]1([H])C(=C([H])[C@@]2([H])C(=O)O[C@]3([H])C([H])([H])[C@]([H])(O[C@]4(O[C@]([H])(C(=C(/[H])C([H])(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C4([H])[H])C3([H])[H])C([H])([H])\C([H])=C(C([H])([H])[H])/C([H])([H])[C@]([H])(\C([H])=C(\[H])/C(/[H])=C3\C([H])([H])O[C@@]1([H])[C@]23O[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0025606 (Nemadectin alpha)InChI=1S/C36H52O8/c1-20(2)13-24(6)32-25(7)30(37)18-35(44-32)17-28-16-27(43-35)12-11-22(4)14-21(3)9-8-10-26-19-41-33-31(38)23(5)15-29(34(39)42-28)36(26,33)40/h8-11,13,15,20-21,25,27-33,37-38,40H,12,14,16-19H2,1-7H3/b9-8-,22-11-,24-13+,26-10+/t21-,25-,27+,28+,29-,30-,31+,32+,33+,35-,36+/m0/s1 3D Structure for NP0025606 (Nemadectin alpha) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C36H52O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 612.8040 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 612.36622 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1'R,2R,4S,4'R,5S,6S,8'R,10'Z,13'R,14'Z,16'E,20'R,21'R,24'S)-4,21',24'-trihydroxy-5,11',13',22'-tetramethyl-6-[(2E)-4-methylpent-2-en-2-yl]-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1'R,2R,4S,4'R,5S,6S,8'R,10'Z,13'R,14'Z,16'E,20'R,21'R,24'S)-4,21',24'-trihydroxy-5,11',13',22'-tetramethyl-6-[(2E)-4-methylpent-2-en-2-yl]-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@]1([H])C(=C([H])[C@@]2([H])C(=O)O[C@]3([H])C([H])([H])[C@]([H])(O[C@]4(O[C@]([H])(C(=C(/[H])C([H])(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C4([H])[H])C3([H])[H])C([H])([H])\C([H])=C(C([H])([H])[H])/C([H])([H])[C@]([H])(\C([H])=C(\[H])/C(/[H])=C3\C([H])([H])O[C@@]1([H])[C@]23O[H])C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C36H52O8/c1-20(2)13-24(6)32-25(7)30(37)18-35(44-32)17-28-16-27(43-35)12-11-22(4)14-21(3)9-8-10-26-19-41-33-31(38)23(5)15-29(34(39)42-28)36(26,33)40/h8-11,13,15,20-21,25,27-33,37-38,40H,12,14,16-19H2,1-7H3/b9-8-,22-11-,24-13+,26-10+/t21-,25-,27+,28+,29-,30-,31+,32+,33+,35-,36+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | YNFMRVVYUVPIAN-MMDUKQRMSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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