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Showing metabocard for beta-Endorphin (1-31) (HMDB0247007)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-11 00:01:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-26 22:56:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0247007 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | beta-Endorphin (1-31) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | beta-Endorphin (1-31) belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Based on a literature review a significant number of articles have been published on beta-Endorphin (1-31). This compound has been identified in human blood as reported by (PMID: 31557052 ). Beta-endorphin (1-31) is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically beta-Endorphin (1-31) is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0247007 (beta-Endorphin (1-31))Mrv1652309112102012D 242246 0 0 0 0 999 V2000 76.3117 -34.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 76.3117 -33.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 75.5972 -32.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 74.8827 -33.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 75.5972 -32.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 74.8827 -31.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 74.8827 -30.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 74.1682 -32.0611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 73.4538 -31.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 73.4538 -30.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 74.1682 -30.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 72.7393 -30.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 72.7393 -29.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 72.7393 -32.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 72.7393 -32.8861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 72.0248 -31.6486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 71.3104 -32.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 71.3104 -32.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 72.0248 -33.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 72.0248 -34.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 72.7393 -34.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 72.7393 -35.3611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 70.5959 -31.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 70.5959 -30.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 69.8814 -32.0611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 69.1669 -31.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 69.1669 -30.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 68.4525 -30.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 67.7380 -30.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 68.4525 -29.5861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 68.4525 -32.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 68.4525 -32.8861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 67.7380 -31.6486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 67.0235 -32.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 67.0235 -32.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 66.3091 -31.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 66.3091 -30.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 65.5946 -32.0611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 64.8801 -31.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.8801 -30.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.1657 -30.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 63.4120 -30.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.8599 -30.1336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 63.2724 -29.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.0794 -29.5906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 64.1657 -32.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.1657 -32.8861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 63.4512 -31.6486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 62.7367 -32.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.7367 -32.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 63.4512 -33.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 63.4512 -34.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.1657 -34.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.1657 -35.3611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 62.0222 -31.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.0222 -30.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 61.3078 -32.0611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 60.5933 -31.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.5933 -30.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.8788 -30.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.8788 -29.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.1644 -29.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.1644 -28.3486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 59.8788 -32.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.8788 -32.8861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 59.1644 -31.6486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 58.4499 -32.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.7354 -31.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.7354 -30.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 57.0209 -32.0611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 56.3065 -31.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.5920 -32.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.8775 -31.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.1631 -32.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.4486 -31.6486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 54.1631 -32.8861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 56.3065 -30.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.5920 -30.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 57.0209 -30.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 76.3117 -31.6486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 77.0261 -32.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 77.0261 -32.8861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 77.7406 -31.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 77.7406 -30.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 78.4551 -32.0611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 79.1695 -31.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 79.1695 -30.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 79.8840 -32.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 79.8840 -32.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 79.1695 -33.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 79.1695 -34.1236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 78.4551 -32.8861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 80.5985 -31.6486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 81.3130 -32.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 81.3130 -32.8861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 82.0274 -31.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 82.0274 -30.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 81.3130 -30.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 81.3130 -29.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 80.5985 -29.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 80.5985 -28.3486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 82.7419 -32.0611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 83.4564 -31.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 83.4564 -30.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 84.1708 -32.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 84.1708 -32.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 83.4564 -33.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 83.4564 -34.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 82.7419 -34.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 82.0274 -34.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 82.0274 -33.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 82.7419 -32.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 84.8853 -31.6486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 85.5998 -32.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 85.5998 -32.8861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 86.3143 -31.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 86.3143 -30.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 85.5998 -30.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 84.8853 -30.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 85.5998 -29.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 87.0287 -32.0611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 87.7432 -31.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 87.7432 -30.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 88.4577 -32.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 88.4577 -32.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 87.7432 -33.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 89.1721 -33.2986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 89.1721 -31.6486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 89.8866 -32.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 89.8866 -32.8861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 90.6011 -31.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 90.6011 -30.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 91.3155 -30.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 89.8866 -30.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 91.3155 -32.0611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 92.0300 -31.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 92.0300 -30.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 92.7445 -32.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 92.7445 -32.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 92.0300 -33.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 92.0300 -34.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 91.3155 -32.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 93.4590 -31.6486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 94.1734 -32.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 94.1734 -32.8861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 94.8879 -31.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 94.9741 -30.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 95.7811 -30.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 96.1936 -31.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 95.6416 -31.9842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 95.8131 -32.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 95.2000 -33.3432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 96.5977 -33.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 97.2108 -32.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 97.0393 -31.6871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 97.9954 -32.7490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 96.7693 -33.8530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 97.5539 -34.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 98.1670 -33.5560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 97.7254 -34.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 97.1123 -35.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 96.3277 -35.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 95.7146 -35.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 95.8861 -36.5711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 94.9300 -35.5091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 98.5100 -35.1699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 98.6816 -35.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 98.0685 -36.5289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 99.4662 -36.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 100.0793 -35.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 99.9077 -34.8728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 99.6377 -37.0388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 100.4223 -37.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 101.0354 -36.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 100.5939 -38.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 99.9808 -38.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 100.1523 -39.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 99.5392 -40.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 99.7107 -40.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 99.0976 -41.3707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 101.3785 -38.3556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 101.5500 -39.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 100.9369 -39.7146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 102.3346 -39.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 102.9477 -38.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 102.7762 -38.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 103.3893 -37.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 104.1739 -37.7614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 103.2178 -36.6995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 102.5061 -40.2245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 103.2908 -40.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 103.9039 -39.9274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 103.4623 -41.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 102.8492 -41.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 102.0646 -41.5835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 104.2469 -41.5414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 104.4184 -42.3483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 103.8054 -42.9004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 105.2031 -42.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 105.8162 -42.0512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 106.6008 -42.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 105.6446 -41.2443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 105.3746 -43.4102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 106.1592 -43.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 106.7723 -43.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 106.3307 -44.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 105.7176 -45.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 104.9330 -44.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 104.3199 -45.3213 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 103.5353 -45.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 107.1154 -44.7271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 107.2869 -45.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 106.6738 -46.0861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 108.0715 -45.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 108.6846 -45.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 108.5131 -44.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 107.7285 -44.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 107.5569 -43.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 108.1700 -42.8161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 108.9546 -43.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 109.1262 -43.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 108.2430 -46.5960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 109.0277 -46.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 109.6408 -46.2989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 109.1992 -47.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 109.9838 -47.9128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 110.1553 -48.7198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 109.5422 -49.2718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 110.9400 -48.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 111.1115 -49.7817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 111.8961 -50.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 112.5092 -49.4846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 112.0676 -50.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 112.8523 -51.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 113.0238 -51.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 113.8084 -52.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 113.9799 -52.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 113.3668 -53.5195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 112.5822 -53.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 112.4107 -52.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 113.5384 -54.3264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 111.4545 -51.3957 0.0000 N 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 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 26 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 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 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 41 45 1 0 0 0 0 39 46 1 0 0 0 0 46 47 2 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RDKit 3D
beta-Endorphin (1-31)
492496 0 0 0 0 0 0 0 0999 V2000
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M END
3D SDF for HMDB0247007 (beta-Endorphin (1-31))
Mrv1652309112102012D
242246 0 0 0 0 999 V2000
76.3117 -34.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76.3117 -33.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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107.7285 -44.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
107.5569 -43.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
108.1700 -42.8161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
108.9546 -43.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
109.1262 -43.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
108.2430 -46.5960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
109.0277 -46.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
109.6408 -46.2989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
109.1992 -47.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
109.9838 -47.9128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
110.1553 -48.7198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
109.5422 -49.2718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
110.9400 -48.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
111.1115 -49.7817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
111.8961 -50.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
112.5092 -49.4846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
112.0676 -50.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
112.8523 -51.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
113.0238 -51.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
113.8084 -52.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
113.9799 -52.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
113.3668 -53.5195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
112.5822 -53.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
112.4107 -52.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
113.5384 -54.3264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
111.4545 -51.3957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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233242 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0247007
> <DATABASE_NAME>
hmdb
> <SMILES>
CCC(C)C(NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C(CCCCN)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCC(O)=O)NC(=O)C(CO)NC(=O)C(NC(=O)C(CCSC)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)C(C)O)C(C)C)C(C)O)C(=O)NC(C(C)CC)C(=O)NC(CCCCN)C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(CC1=CN=CN1)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCC(N)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C155H250N42O44S/c1-17-82(9)123(150(235)182-99(44-29-34-61-160)134(219)186-109(70-116(164)206)139(224)171-84(11)128(213)183-108(69-92-72-166-78-170-92)144(229)178-96(41-26-31-58-157)132(217)175-95(40-25-30-57-156)131(216)169-75-120(210)173-103(155(240)241)51-54-115(163)205)193-151(236)124(83(10)18-2)192-129(214)85(12)172-140(225)110(71-117(165)207)185-133(218)97(42-27-32-59-158)177-143(228)107(68-90-38-23-20-24-39-90)184-141(226)104(64-79(3)4)188-152(237)126(87(14)201)195-149(234)122(81(7)8)191-145(230)105(65-80(5)6)187-148(233)113-45-35-62-197(113)154(239)127(88(15)202)196-137(222)100(50-53-114(162)204)179-146(231)111(76-198)189-135(220)98(43-28-33-60-159)176-136(221)101(52-55-121(211)212)180-147(232)112(77-199)190-153(238)125(86(13)200)194-138(223)102(56-63-242-16)181-142(227)106(67-89-36-21-19-22-37-89)174-119(209)74-167-118(208)73-168-130(215)94(161)66-91-46-48-93(203)49-47-91/h19-24,36-39,46-49,72,78-88,94-113,122-127,198-203H,17-18,25-35,40-45,50-71,73-77,156-161H2,1-16H3,(H2,162,204)(H2,163,205)(H2,164,206)(H2,165,207)(H,166,170)(H,167,208)(H,168,215)(H,169,216)(H,171,224)(H,172,225)(H,173,210)(H,174,209)(H,175,217)(H,176,221)(H,177,228)(H,178,229)(H,179,231)(H,180,232)(H,181,227)(H,182,235)(H,183,213)(H,184,226)(H,185,218)(H,186,219)(H,187,233)(H,188,237)(H,189,220)(H,190,238)(H,191,230)(H,192,214)(H,193,236)(H,194,223)(H,195,234)(H,196,222)(H,211,212)(H,240,241)
> <INCHI_KEY>
HQALISCIMNBRAE-UHFFFAOYSA-N
> <FORMULA>
C155H250N42O44S
> <MOLECULAR_WEIGHT>
3438.02
> <EXACT_MASS>
3435.833680672
> <JCHEM_ACCEPTOR_COUNT>
51
> <JCHEM_ATOM_COUNT>
492
> <JCHEM_AVERAGE_POLARIZABILITY>
359.65886819427544
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
48
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[2-(6-amino-2-{6-amino-2-[2-(2-{2-[6-amino-2-(2-{2-[2-(2-{6-amino-2-[2-(2-{2-[2-(2-{[1-(2-{2-[2-(6-amino-2-{2-[2-(2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-(methylsulfanyl)butanamido}-3-hydroxybutanamido)-3-hydroxypropanamido]-4-carboxybutanamido}hexanamido)-3-hydroxypropanamido]-4-carbamoylbutanamido}-3-hydroxybutanoyl)pyrrolidin-2-yl]formamido}-4-methylpentanamido)-3-methylbutanamido]-3-hydroxybutanamido}-4-methylpentanamido)-3-phenylpropanamido]hexanamido}-3-carbamoylpropanamido)propanamido]-3-methylpentanamido}-3-methylpentanamido)hexanamido]-3-carbamoylpropanamido}propanamido)-3-(1H-imidazol-5-yl)propanamido]hexanamido}hexanamido)acetamido]-4-carbamoylbutanoic acid
> <ALOGPS_LOGP>
-1.46
> <JCHEM_LOGP>
-22.904156284857784
> <ALOGPS_LOGS>
-4.71
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
5
> <JCHEM_PKA>
3.7107919840679586
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0515928909926697
> <JCHEM_PKA_STRONGEST_BASIC>
10.904725908615507
> <JCHEM_POLAR_SURFACE_AREA>
1417.3499999999995
> <JCHEM_REFRACTIVITY>
866.9177000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
118
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.77e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(6-amino-2-{6-amino-2-[2-(2-{2-[6-amino-2-(2-{2-[2-(2-{6-amino-2-[2-(2-{2-[2-(2-{[1-(2-{2-[2-(6-amino-2-{2-[2-(2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-(methylsulfanyl)butanamido}-3-hydroxybutanamido)-3-hydroxypropanamido]-4-carboxybutanamido}hexanamido)-3-hydroxypropanamido]-4-carbamoylbutanamido}-3-hydroxybutanoyl)pyrrolidin-2-yl]formamido}-4-methylpentanamido)-3-methylbutanamido]-3-hydroxybutanamido}-4-methylpentanamido)-3-phenylpropanamido]hexanamido}-3-carbamoylpropanamido)propanamido]-3-methylpentanamido}-3-methylpentanamido)hexanamido]-3-carbamoylpropanamido}propanamido)-3-(3H-imidazol-4-yl)propanamido]hexanamido}hexanamido)acetamido]-4-carbamoylbutanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0247007 (beta-Endorphin (1-31))HMDB0247007
RDKit 3D
beta-Endorphin (1-31)
492496 0 0 0 0 0 0 0 0999 V2000
2.1971 2.8925 -2.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6356 3.0458 -1.5892 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1412 1.7948 -1.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2070 0.5793 -1.8559 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3779 1.9835 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5100 2.5360 -0.7061 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9246 2.5901 -2.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2814 2.1547 -2.9810 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2581 3.2188 -2.4036 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0080 3.5419 -1.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1321 4.1875 -3.3992 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7949 4.1018 -4.7569 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5033 3.0129 -5.3003 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7725 5.3314 -5.6113 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1982 5.5233 -6.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7201 4.4259 -6.9168 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0833 4.4660 -7.3155 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0445 3.4537 -7.2806 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9327 5.2732 -6.7632 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0795 6.3827 -7.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1225 7.3818 -6.3534 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1667 6.4186 -8.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8348 6.5438 -9.6093 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7893 5.4477 -9.8947 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4376 5.4700 -11.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2574 6.6696 -11.5705 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5729 7.9225 -11.5835 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2825 7.6185 -8.1152 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9645 7.5311 -7.6859 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4902 6.4131 -7.4150 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0331 8.7102 -7.5138 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7981 9.9424 -7.7621 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0968 11.2215 -7.6535 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4888 11.7080 -8.8056 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8173 12.9120 -8.8271 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7600 13.6431 -7.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3617 13.1609 -6.5091 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0283 11.9606 -6.4960 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3081 8.6347 -6.2872 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3480 7.6915 -5.8694 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0435 6.7418 -6.6035 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3310 7.7835 -4.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5129 8.3353 -3.4379 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6966 7.5766 -3.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3665 8.3671 -1.8813 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7640 7.2676 -3.9978 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8147 6.4634 -4.1318 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1079 6.1553 -3.6755 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0451 6.9905 -3.5901 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3388 4.7477 -3.2659 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6649 4.4943 -2.7129 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3871 3.3429 -2.9624 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8881 2.4639 -3.7490 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6993 3.0068 -2.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7807 1.5784 -2.1292 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7454 0.6631 -2.5857 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6774 1.0363 -3.2936 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5630 -0.7840 -2.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3800 -0.8345 -0.6965 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1934 -2.2243 -0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9601 -2.8855 -0.6961 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0567 -2.1714 1.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5281 -1.6848 -2.6698 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7770 -2.0605 -4.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1034 -1.5141 -4.9016 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8062 -3.0839 -4.4009 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1052 -2.6919 -3.6785 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6983 -1.7689 -4.7382 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5010 -2.6416 -5.9528 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0812 -3.1044 -5.7946 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.3136 -3.3435 -6.9445 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9682 -2.8914 -8.0341 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0255 -3.9274 -7.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2761 -2.9039 -7.9621 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5697 -2.9532 -9.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5005 -4.0040 -9.8156 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8491 -1.7044 -9.6416 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9886 -0.7078 -8.5168 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3956 0.6359 -8.6169 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8361 1.3558 -7.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5539 2.6996 -7.0853 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4696 0.7089 -6.4578 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5217 -2.0150 -10.0379 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5666 -1.1714 -10.5616 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7869 0.0216 -10.8074 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1523 -1.6317 -10.8397 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6983 -1.3608 -12.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3725 -2.2070 -13.1055 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3802 -0.6816 -9.9511 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4370 -1.2319 -8.9603 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6294 -2.4588 -8.8942 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for HMDB0247007 (beta-Endorphin (1-31))HEADER PROTEIN 11-SEP-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 11-SEP-21 0 HETATM 1 C UNK 0 142.448 -63.697 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 142.448 -62.157 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 141.115 -61.387 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 139.781 -62.157 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 141.115 -59.847 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 139.781 -59.077 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 139.781 -57.537 0.000 0.00 0.00 O+0 HETATM 8 N UNK 0 138.447 -59.847 0.000 0.00 0.00 N+0 HETATM 9 C UNK 0 137.114 -59.077 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 137.114 -57.537 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 138.447 -56.767 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 135.780 -56.767 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 135.780 -55.227 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 135.780 -59.847 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 135.780 -61.387 0.000 0.00 0.00 O+0 HETATM 16 N UNK 0 134.446 -59.077 0.000 0.00 0.00 N+0 HETATM 17 C UNK 0 133.113 -59.847 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 133.113 -61.387 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 134.446 -62.157 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 134.446 -63.697 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 135.780 -64.467 0.000 0.00 0.00 C+0 HETATM 22 N UNK 0 135.780 -66.007 0.000 0.00 0.00 N+0 HETATM 23 C UNK 0 131.779 -59.077 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 131.779 -57.537 0.000 0.00 0.00 O+0 HETATM 25 N UNK 0 130.445 -59.847 0.000 0.00 0.00 N+0 HETATM 26 C UNK 0 129.112 -59.077 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 129.112 -57.537 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 127.778 -56.767 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 126.444 -57.537 0.000 0.00 0.00 O+0 HETATM 30 N UNK 0 127.778 -55.227 0.000 0.00 0.00 N+0 HETATM 31 C UNK 0 127.778 -59.847 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 127.778 -61.387 0.000 0.00 0.00 O+0 HETATM 33 N UNK 0 126.444 -59.077 0.000 0.00 0.00 N+0 HETATM 34 C UNK 0 125.111 -59.847 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 125.111 -61.387 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 123.777 -59.077 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 123.777 -57.537 0.000 0.00 0.00 O+0 HETATM 38 N UNK 0 122.443 -59.847 0.000 0.00 0.00 N+0 HETATM 39 C UNK 0 121.110 -59.077 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 121.110 -57.537 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 119.776 -56.767 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 118.369 -57.394 0.000 0.00 0.00 C+0 HETATM 43 N UNK 0 117.339 -56.249 0.000 0.00 0.00 N+0 HETATM 44 C UNK 0 118.109 -54.916 0.000 0.00 0.00 C+0 HETATM 45 N UNK 0 119.615 -55.236 0.000 0.00 0.00 N+0 HETATM 46 C UNK 0 119.776 -59.847 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 119.776 -61.387 0.000 0.00 0.00 O+0 HETATM 48 N UNK 0 118.442 -59.077 0.000 0.00 0.00 N+0 HETATM 49 C UNK 0 117.109 -59.847 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 117.109 -61.387 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 118.442 -62.157 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 118.442 -63.697 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 119.776 -64.467 0.000 0.00 0.00 C+0 HETATM 54 N UNK 0 119.776 -66.007 0.000 0.00 0.00 N+0 HETATM 55 C UNK 0 115.775 -59.077 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 115.775 -57.537 0.000 0.00 0.00 O+0 HETATM 57 N UNK 0 114.441 -59.847 0.000 0.00 0.00 N+0 HETATM 58 C UNK 0 113.107 -59.077 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 113.107 -57.537 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 111.774 -56.767 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 111.774 -55.227 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 110.440 -54.457 0.000 0.00 0.00 C+0 HETATM 63 N UNK 0 110.440 -52.917 0.000 0.00 0.00 N+0 HETATM 64 C UNK 0 111.774 -59.847 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 111.774 -61.387 0.000 0.00 0.00 O+0 HETATM 66 N UNK 0 110.440 -59.077 0.000 0.00 0.00 N+0 HETATM 67 C UNK 0 109.106 -59.847 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 107.773 -59.077 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 107.773 -57.537 0.000 0.00 0.00 O+0 HETATM 70 N UNK 0 106.439 -59.847 0.000 0.00 0.00 N+0 HETATM 71 C UNK 0 105.105 -59.077 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 103.772 -59.847 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 102.438 -59.077 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 101.104 -59.847 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 99.771 -59.077 0.000 0.00 0.00 O+0 HETATM 76 N UNK 0 101.104 -61.387 0.000 0.00 0.00 N+0 HETATM 77 C UNK 0 105.105 -57.537 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 103.772 -56.767 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 106.439 -56.767 0.000 0.00 0.00 O+0 HETATM 80 N UNK 0 142.448 -59.077 0.000 0.00 0.00 N+0 HETATM 81 C UNK 0 143.782 -59.847 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 143.782 -61.387 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 145.116 -59.077 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 145.116 -57.537 0.000 0.00 0.00 C+0 HETATM 85 N UNK 0 146.449 -59.847 0.000 0.00 0.00 N+0 HETATM 86 C UNK 0 147.783 -59.077 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 147.783 -57.537 0.000 0.00 0.00 O+0 HETATM 88 C UNK 0 149.117 -59.847 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 149.117 -61.387 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 147.783 -62.157 0.000 0.00 0.00 C+0 HETATM 91 O UNK 0 147.783 -63.697 0.000 0.00 0.00 O+0 HETATM 92 N UNK 0 146.449 -61.387 0.000 0.00 0.00 N+0 HETATM 93 N UNK 0 150.451 -59.077 0.000 0.00 0.00 N+0 HETATM 94 C UNK 0 151.784 -59.847 0.000 0.00 0.00 C+0 HETATM 95 O UNK 0 151.784 -61.387 0.000 0.00 0.00 O+0 HETATM 96 C UNK 0 153.118 -59.077 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 153.118 -57.537 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 151.784 -56.767 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 151.784 -55.227 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 150.451 -54.457 0.000 0.00 0.00 C+0 HETATM 101 N UNK 0 150.451 -52.917 0.000 0.00 0.00 N+0 HETATM 102 N UNK 0 154.452 -59.847 0.000 0.00 0.00 N+0 HETATM 103 C UNK 0 155.785 -59.077 0.000 0.00 0.00 C+0 HETATM 104 O UNK 0 155.785 -57.537 0.000 0.00 0.00 O+0 HETATM 105 C UNK 0 157.119 -59.847 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 157.119 -61.387 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 155.785 -62.157 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 155.785 -63.697 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 154.452 -64.467 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 153.118 -63.697 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 153.118 -62.157 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 154.452 -61.387 0.000 0.00 0.00 C+0 HETATM 113 N UNK 0 158.453 -59.077 0.000 0.00 0.00 N+0 HETATM 114 C UNK 0 159.786 -59.847 0.000 0.00 0.00 C+0 HETATM 115 O UNK 0 159.786 -61.387 0.000 0.00 0.00 O+0 HETATM 116 C UNK 0 161.120 -59.077 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 161.120 -57.537 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 159.786 -56.767 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 158.453 -57.537 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 159.786 -55.227 0.000 0.00 0.00 C+0 HETATM 121 N UNK 0 162.454 -59.847 0.000 0.00 0.00 N+0 HETATM 122 C UNK 0 163.787 -59.077 0.000 0.00 0.00 C+0 HETATM 123 O UNK 0 163.787 -57.537 0.000 0.00 0.00 O+0 HETATM 124 C UNK 0 165.121 -59.847 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 165.121 -61.387 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 163.787 -62.157 0.000 0.00 0.00 C+0 HETATM 127 O UNK 0 166.455 -62.157 0.000 0.00 0.00 O+0 HETATM 128 N UNK 0 166.455 -59.077 0.000 0.00 0.00 N+0 HETATM 129 C UNK 0 167.788 -59.847 0.000 0.00 0.00 C+0 HETATM 130 O UNK 0 167.788 -61.387 0.000 0.00 0.00 O+0 HETATM 131 C UNK 0 169.122 -59.077 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 169.122 -57.537 0.000 0.00 0.00 C+0 HETATM 133 C UNK 0 170.456 -56.767 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 167.788 -56.767 0.000 0.00 0.00 C+0 HETATM 135 N UNK 0 170.456 -59.847 0.000 0.00 0.00 N+0 HETATM 136 C UNK 0 171.789 -59.077 0.000 0.00 0.00 C+0 HETATM 137 O UNK 0 171.789 -57.537 0.000 0.00 0.00 O+0 HETATM 138 C UNK 0 173.123 -59.847 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 173.123 -61.387 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 171.789 -62.157 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 171.789 -63.697 0.000 0.00 0.00 C+0 HETATM 142 C UNK 0 170.456 -61.387 0.000 0.00 0.00 C+0 HETATM 143 N UNK 0 174.457 -59.077 0.000 0.00 0.00 N+0 HETATM 144 C UNK 0 175.790 -59.847 0.000 0.00 0.00 C+0 HETATM 145 O UNK 0 175.790 -61.387 0.000 0.00 0.00 O+0 HETATM 146 C UNK 0 177.124 -59.077 0.000 0.00 0.00 C+0 HETATM 147 C UNK 0 177.285 -57.546 0.000 0.00 0.00 C+0 HETATM 148 C UNK 0 178.791 -57.226 0.000 0.00 0.00 C+0 HETATM 149 C UNK 0 179.561 -58.559 0.000 0.00 0.00 C+0 HETATM 150 N UNK 0 178.531 -59.704 0.000 0.00 0.00 N+0 HETATM 151 C UNK 0 178.851 -61.210 0.000 0.00 0.00 C+0 HETATM 152 O UNK 0 177.707 -62.241 0.000 0.00 0.00 O+0 HETATM 153 C UNK 0 180.316 -61.686 0.000 0.00 0.00 C+0 HETATM 154 C UNK 0 181.460 -60.656 0.000 0.00 0.00 C+0 HETATM 155 C UNK 0 181.140 -59.149 0.000 0.00 0.00 C+0 HETATM 156 O UNK 0 182.925 -61.131 0.000 0.00 0.00 O+0 HETATM 157 N UNK 0 180.636 -63.192 0.000 0.00 0.00 N+0 HETATM 158 C UNK 0 182.101 -63.668 0.000 0.00 0.00 C+0 HETATM 159 O UNK 0 183.245 -62.638 0.000 0.00 0.00 O+0 HETATM 160 C UNK 0 182.421 -65.175 0.000 0.00 0.00 C+0 HETATM 161 C UNK 0 181.276 -66.205 0.000 0.00 0.00 C+0 HETATM 162 C UNK 0 179.812 -65.729 0.000 0.00 0.00 C+0 HETATM 163 C UNK 0 178.667 -66.760 0.000 0.00 0.00 C+0 HETATM 164 O UNK 0 178.987 -68.266 0.000 0.00 0.00 O+0 HETATM 165 N UNK 0 177.203 -66.284 0.000 0.00 0.00 N+0 HETATM 166 N UNK 0 183.885 -65.650 0.000 0.00 0.00 N+0 HETATM 167 C UNK 0 184.206 -67.157 0.000 0.00 0.00 C+0 HETATM 168 O UNK 0 183.061 -68.187 0.000 0.00 0.00 O+0 HETATM 169 C UNK 0 185.670 -67.633 0.000 0.00 0.00 C+0 HETATM 170 C UNK 0 186.815 -66.602 0.000 0.00 0.00 C+0 HETATM 171 O UNK 0 186.494 -65.096 0.000 0.00 0.00 O+0 HETATM 172 N UNK 0 185.990 -69.139 0.000 0.00 0.00 N+0 HETATM 173 C UNK 0 187.455 -69.615 0.000 0.00 0.00 C+0 HETATM 174 O UNK 0 188.599 -68.584 0.000 0.00 0.00 O+0 HETATM 175 C UNK 0 187.775 -71.121 0.000 0.00 0.00 C+0 HETATM 176 C UNK 0 186.631 -72.152 0.000 0.00 0.00 C+0 HETATM 177 C UNK 0 186.951 -73.658 0.000 0.00 0.00 C+0 HETATM 178 C UNK 0 185.806 -74.689 0.000 0.00 0.00 C+0 HETATM 179 C UNK 0 186.127 -76.195 0.000 0.00 0.00 C+0 HETATM 180 N UNK 0 184.982 -77.225 0.000 0.00 0.00 N+0 HETATM 181 N UNK 0 189.240 -71.597 0.000 0.00 0.00 N+0 HETATM 182 C UNK 0 189.560 -73.104 0.000 0.00 0.00 C+0 HETATM 183 O UNK 0 188.416 -74.134 0.000 0.00 0.00 O+0 HETATM 184 C UNK 0 191.025 -73.579 0.000 0.00 0.00 C+0 HETATM 185 C UNK 0 192.169 -72.549 0.000 0.00 0.00 C+0 HETATM 186 C UNK 0 191.849 -71.043 0.000 0.00 0.00 C+0 HETATM 187 C UNK 0 192.993 -70.012 0.000 0.00 0.00 C+0 HETATM 188 O UNK 0 194.458 -70.488 0.000 0.00 0.00 O+0 HETATM 189 O UNK 0 192.673 -68.506 0.000 0.00 0.00 O+0 HETATM 190 N UNK 0 191.345 -75.086 0.000 0.00 0.00 N+0 HETATM 191 C UNK 0 192.809 -75.562 0.000 0.00 0.00 C+0 HETATM 192 O UNK 0 193.954 -74.531 0.000 0.00 0.00 O+0 HETATM 193 C UNK 0 193.130 -77.068 0.000 0.00 0.00 C+0 HETATM 194 C UNK 0 191.985 -78.098 0.000 0.00 0.00 C+0 HETATM 195 O UNK 0 190.521 -77.623 0.000 0.00 0.00 O+0 HETATM 196 N UNK 0 194.594 -77.544 0.000 0.00 0.00 N+0 HETATM 197 C UNK 0 194.914 -79.050 0.000 0.00 0.00 C+0 HETATM 198 O UNK 0 193.770 -80.081 0.000 0.00 0.00 O+0 HETATM 199 C UNK 0 196.379 -79.526 0.000 0.00 0.00 C+0 HETATM 200 C UNK 0 197.524 -78.496 0.000 0.00 0.00 C+0 HETATM 201 C UNK 0 198.988 -78.972 0.000 0.00 0.00 C+0 HETATM 202 O UNK 0 197.203 -76.989 0.000 0.00 0.00 O+0 HETATM 203 N UNK 0 196.699 -81.032 0.000 0.00 0.00 N+0 HETATM 204 C UNK 0 198.164 -81.508 0.000 0.00 0.00 C+0 HETATM 205 O UNK 0 199.308 -80.478 0.000 0.00 0.00 O+0 HETATM 206 C UNK 0 198.484 -83.015 0.000 0.00 0.00 C+0 HETATM 207 C UNK 0 197.340 -84.045 0.000 0.00 0.00 C+0 HETATM 208 C UNK 0 195.875 -83.569 0.000 0.00 0.00 C+0 HETATM 209 S UNK 0 194.731 -84.600 0.000 0.00 0.00 S+0 HETATM 210 C UNK 0 193.266 -84.124 0.000 0.00 0.00 C+0 HETATM 211 N UNK 0 199.949 -83.491 0.000 0.00 0.00 N+0 HETATM 212 C UNK 0 200.269 -84.997 0.000 0.00 0.00 C+0 HETATM 213 O UNK 0 199.124 -86.027 0.000 0.00 0.00 O+0 HETATM 214 C UNK 0 201.733 -85.473 0.000 0.00 0.00 C+0 HETATM 215 C UNK 0 202.878 -84.442 0.000 0.00 0.00 C+0 HETATM 216 C UNK 0 202.558 -82.936 0.000 0.00 0.00 C+0 HETATM 217 C UNK 0 201.093 -82.460 0.000 0.00 0.00 C+0 HETATM 218 C UNK 0 200.773 -80.954 0.000 0.00 0.00 C+0 HETATM 219 C UNK 0 201.917 -79.923 0.000 0.00 0.00 C+0 HETATM 220 C UNK 0 203.382 -80.399 0.000 0.00 0.00 C+0 HETATM 221 C UNK 0 203.702 -81.906 0.000 0.00 0.00 C+0 HETATM 222 N UNK 0 202.054 -86.979 0.000 0.00 0.00 N+0 HETATM 223 C UNK 0 203.518 -87.455 0.000 0.00 0.00 C+0 HETATM 224 O UNK 0 204.663 -86.425 0.000 0.00 0.00 O+0 HETATM 225 C UNK 0 203.838 -88.961 0.000 0.00 0.00 C+0 HETATM 226 N UNK 0 205.303 -89.437 0.000 0.00 0.00 N+0 HETATM 227 C UNK 0 205.623 -90.944 0.000 0.00 0.00 C+0 HETATM 228 O UNK 0 204.479 -91.974 0.000 0.00 0.00 O+0 HETATM 229 C UNK 0 207.088 -91.420 0.000 0.00 0.00 C+0 HETATM 230 N UNK 0 207.408 -92.926 0.000 0.00 0.00 N+0 HETATM 231 C UNK 0 208.873 -93.402 0.000 0.00 0.00 C+0 HETATM 232 O UNK 0 210.017 -92.371 0.000 0.00 0.00 O+0 HETATM 233 C UNK 0 209.193 -94.908 0.000 0.00 0.00 C+0 HETATM 234 C UNK 0 210.658 -95.384 0.000 0.00 0.00 C+0 HETATM 235 C UNK 0 210.978 -96.890 0.000 0.00 0.00 C+0 HETATM 236 C UNK 0 212.442 -97.366 0.000 0.00 0.00 C+0 HETATM 237 C UNK 0 212.763 -98.873 0.000 0.00 0.00 C+0 HETATM 238 C UNK 0 211.618 -99.903 0.000 0.00 0.00 C+0 HETATM 239 C UNK 0 210.153 -99.427 0.000 0.00 0.00 C+0 HETATM 240 C UNK 0 209.833 -97.921 0.000 0.00 0.00 C+0 HETATM 241 O UNK 0 211.938-101.409 0.000 0.00 0.00 O+0 HETATM 242 N UNK 0 208.048 -95.939 0.000 0.00 0.00 N+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 80 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 CONECT 9 8 10 14 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 CONECT 13 12 CONECT 14 9 15 16 CONECT 15 14 CONECT 16 14 17 CONECT 17 16 18 23 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 22 CONECT 22 21 CONECT 23 17 24 25 CONECT 24 23 CONECT 25 23 26 CONECT 26 25 27 31 CONECT 27 26 28 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 CONECT 31 26 32 33 CONECT 32 31 CONECT 33 31 34 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 38 CONECT 37 36 CONECT 38 36 39 CONECT 39 38 40 46 CONECT 40 39 41 CONECT 41 40 42 45 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 45 CONECT 45 44 41 CONECT 46 39 47 48 CONECT 47 46 CONECT 48 46 49 CONECT 49 48 50 55 CONECT 50 49 51 CONECT 51 50 52 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 CONECT 55 49 56 57 CONECT 56 55 CONECT 57 55 58 CONECT 58 57 59 64 CONECT 59 58 60 CONECT 60 59 61 CONECT 61 60 62 CONECT 62 61 63 CONECT 63 62 CONECT 64 58 65 66 CONECT 65 64 CONECT 66 64 67 CONECT 67 66 68 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 CONECT 71 70 72 77 CONECT 72 71 73 CONECT 73 72 74 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 CONECT 77 71 78 79 CONECT 78 77 CONECT 79 77 CONECT 80 5 81 CONECT 81 80 82 83 CONECT 82 81 CONECT 83 81 84 85 CONECT 84 83 CONECT 85 83 86 CONECT 86 85 87 88 CONECT 87 86 CONECT 88 86 89 93 CONECT 89 88 90 CONECT 90 89 91 92 CONECT 91 90 CONECT 92 90 CONECT 93 88 94 CONECT 94 93 95 96 CONECT 95 94 CONECT 96 94 97 102 CONECT 97 96 98 CONECT 98 97 99 CONECT 99 98 100 CONECT 100 99 101 CONECT 101 100 CONECT 102 96 103 CONECT 103 102 104 105 CONECT 104 103 CONECT 105 103 106 113 CONECT 106 105 107 CONECT 107 106 108 112 CONECT 108 107 109 CONECT 109 108 110 CONECT 110 109 111 CONECT 111 110 112 CONECT 112 111 107 CONECT 113 105 114 CONECT 114 113 115 116 CONECT 115 114 CONECT 116 114 117 121 CONECT 117 116 118 CONECT 118 117 119 120 CONECT 119 118 CONECT 120 118 CONECT 121 116 122 CONECT 122 121 123 124 CONECT 123 122 CONECT 124 122 125 128 CONECT 125 124 126 127 CONECT 126 125 CONECT 127 125 CONECT 128 124 129 CONECT 129 128 130 131 CONECT 130 129 CONECT 131 129 132 135 CONECT 132 131 133 134 CONECT 133 132 CONECT 134 132 CONECT 135 131 136 CONECT 136 135 137 138 CONECT 137 136 CONECT 138 136 139 143 CONECT 139 138 140 CONECT 140 139 141 142 CONECT 141 140 CONECT 142 140 CONECT 143 138 144 CONECT 144 143 145 146 CONECT 145 144 CONECT 146 144 147 150 CONECT 147 146 148 CONECT 148 147 149 CONECT 149 148 150 CONECT 150 149 146 151 CONECT 151 150 152 153 CONECT 152 151 CONECT 153 151 154 157 CONECT 154 153 155 156 CONECT 155 154 CONECT 156 154 CONECT 157 153 158 CONECT 158 157 159 160 CONECT 159 158 CONECT 160 158 161 166 CONECT 161 160 162 CONECT 162 161 163 CONECT 163 162 164 165 CONECT 164 163 CONECT 165 163 CONECT 166 160 167 CONECT 167 166 168 169 CONECT 168 167 CONECT 169 167 170 172 CONECT 170 169 171 CONECT 171 170 CONECT 172 169 173 CONECT 173 172 174 175 CONECT 174 173 CONECT 175 173 176 181 CONECT 176 175 177 CONECT 177 176 178 CONECT 178 177 179 CONECT 179 178 180 CONECT 180 179 CONECT 181 175 182 CONECT 182 181 183 184 CONECT 183 182 CONECT 184 182 185 190 CONECT 185 184 186 CONECT 186 185 187 CONECT 187 186 188 189 CONECT 188 187 CONECT 189 187 CONECT 190 184 191 CONECT 191 190 192 193 CONECT 192 191 CONECT 193 191 194 196 CONECT 194 193 195 CONECT 195 194 CONECT 196 193 197 CONECT 197 196 198 199 CONECT 198 197 CONECT 199 197 200 203 CONECT 200 199 201 202 CONECT 201 200 CONECT 202 200 CONECT 203 199 204 CONECT 204 203 205 206 CONECT 205 204 CONECT 206 204 207 211 CONECT 207 206 208 CONECT 208 207 209 CONECT 209 208 210 CONECT 210 209 CONECT 211 206 212 CONECT 212 211 213 214 CONECT 213 212 CONECT 214 212 215 222 CONECT 215 214 216 CONECT 216 215 217 221 CONECT 217 216 218 CONECT 218 217 219 CONECT 219 218 220 CONECT 220 219 221 CONECT 221 220 216 CONECT 222 214 223 CONECT 223 222 224 225 CONECT 224 223 CONECT 225 223 226 CONECT 226 225 227 CONECT 227 226 228 229 CONECT 228 227 CONECT 229 227 230 CONECT 230 229 231 CONECT 231 230 232 233 CONECT 232 231 CONECT 233 231 234 242 CONECT 234 233 235 CONECT 235 234 236 240 CONECT 236 235 237 CONECT 237 236 238 CONECT 238 237 239 241 CONECT 239 238 240 CONECT 240 239 235 CONECT 241 238 CONECT 242 233 MASTER 0 0 0 0 0 0 0 0 242 0 492 0 END 3D PDB for HMDB0247007 (beta-Endorphin (1-31))COMPND HMDB0247007 HETATM 1 C1 UNL 1 2.197 2.893 -2.075 1.00 0.00 C HETATM 2 C2 UNL 1 3.636 3.046 -1.589 1.00 0.00 C HETATM 3 C3 UNL 1 4.141 1.795 -1.006 1.00 0.00 C HETATM 4 C4 UNL 1 4.207 0.579 -1.856 1.00 0.00 C HETATM 5 C5 UNL 1 5.378 1.983 -0.093 1.00 0.00 C HETATM 6 N1 UNL 1 6.510 2.536 -0.706 1.00 0.00 N HETATM 7 C6 UNL 1 6.925 2.590 -2.019 1.00 0.00 C HETATM 8 O1 UNL 1 6.281 2.155 -2.981 1.00 0.00 O HETATM 9 C7 UNL 1 8.258 3.219 -2.404 1.00 0.00 C HETATM 10 C8 UNL 1 9.008 3.542 -1.173 1.00 0.00 C HETATM 11 N2 UNL 1 8.132 4.187 -3.399 1.00 0.00 N HETATM 12 C9 UNL 1 7.795 4.102 -4.757 1.00 0.00 C HETATM 13 O2 UNL 1 7.503 3.013 -5.300 1.00 0.00 O HETATM 14 C10 UNL 1 7.772 5.331 -5.611 1.00 0.00 C HETATM 15 C11 UNL 1 9.198 5.523 -6.109 1.00 0.00 C HETATM 16 C12 UNL 1 9.720 4.426 -6.917 1.00 0.00 C HETATM 17 N3 UNL 1 11.083 4.466 -7.316 1.00 0.00 N HETATM 18 O3 UNL 1 9.045 3.454 -7.281 1.00 0.00 O HETATM 19 N4 UNL 1 6.933 5.273 -6.763 1.00 0.00 N HETATM 20 C13 UNL 1 6.080 6.383 -7.110 1.00 0.00 C HETATM 21 O4 UNL 1 6.123 7.382 -6.353 1.00 0.00 O HETATM 22 C14 UNL 1 5.167 6.419 -8.275 1.00 0.00 C HETATM 23 C15 UNL 1 5.835 6.544 -9.609 1.00 0.00 C HETATM 24 C16 UNL 1 6.789 5.448 -9.895 1.00 0.00 C HETATM 25 C17 UNL 1 7.438 5.470 -11.244 1.00 0.00 C HETATM 26 C18 UNL 1 8.257 6.670 -11.571 1.00 0.00 C HETATM 27 N5 UNL 1 7.573 7.922 -11.583 1.00 0.00 N HETATM 28 N6 UNL 1 4.283 7.618 -8.115 1.00 0.00 N HETATM 29 C19 UNL 1 2.965 7.531 -7.686 1.00 0.00 C HETATM 30 O5 UNL 1 2.490 6.413 -7.415 1.00 0.00 O HETATM 31 C20 UNL 1 2.033 8.710 -7.514 1.00 0.00 C HETATM 32 C21 UNL 1 2.798 9.942 -7.762 1.00 0.00 C HETATM 33 C22 UNL 1 2.097 11.222 -7.654 1.00 0.00 C HETATM 34 C23 UNL 1 1.489 11.708 -8.806 1.00 0.00 C HETATM 35 C24 UNL 1 0.817 12.912 -8.827 1.00 0.00 C HETATM 36 C25 UNL 1 0.760 13.643 -7.650 1.00 0.00 C HETATM 37 C26 UNL 1 1.362 13.161 -6.509 1.00 0.00 C HETATM 38 C27 UNL 1 2.028 11.961 -6.496 1.00 0.00 C HETATM 39 N7 UNL 1 1.308 8.635 -6.287 1.00 0.00 N HETATM 40 C28 UNL 1 0.348 7.691 -5.869 1.00 0.00 C HETATM 41 O6 UNL 1 0.044 6.742 -6.603 1.00 0.00 O HETATM 42 C29 UNL 1 -0.331 7.783 -4.558 1.00 0.00 C HETATM 43 C30 UNL 1 0.513 8.335 -3.438 1.00 0.00 C HETATM 44 C31 UNL 1 1.697 7.577 -3.020 1.00 0.00 C HETATM 45 C32 UNL 1 2.367 8.367 -1.881 1.00 0.00 C HETATM 46 C33 UNL 1 2.764 7.268 -3.998 1.00 0.00 C HETATM 47 N8 UNL 1 -0.815 6.463 -4.132 1.00 0.00 N HETATM 48 C34 UNL 1 -2.108 6.155 -3.676 1.00 0.00 C HETATM 49 O7 UNL 1 -3.045 6.990 -3.590 1.00 0.00 O HETATM 50 C35 UNL 1 -2.339 4.748 -3.266 1.00 0.00 C HETATM 51 N9 UNL 1 -3.665 4.494 -2.713 1.00 0.00 N HETATM 52 C36 UNL 1 -4.387 3.343 -2.962 1.00 0.00 C HETATM 53 O8 UNL 1 -3.888 2.464 -3.749 1.00 0.00 O HETATM 54 C37 UNL 1 -5.699 3.007 -2.394 1.00 0.00 C HETATM 55 N10 UNL 1 -5.781 1.578 -2.129 1.00 0.00 N HETATM 56 C38 UNL 1 -6.745 0.663 -2.586 1.00 0.00 C HETATM 57 O9 UNL 1 -7.677 1.036 -3.294 1.00 0.00 O HETATM 58 C39 UNL 1 -6.563 -0.784 -2.167 1.00 0.00 C HETATM 59 C40 UNL 1 -6.380 -0.835 -0.697 1.00 0.00 C HETATM 60 C41 UNL 1 -6.193 -2.224 -0.127 1.00 0.00 C HETATM 61 C42 UNL 1 -4.960 -2.886 -0.696 1.00 0.00 C HETATM 62 C43 UNL 1 -6.057 -2.171 1.376 1.00 0.00 C HETATM 63 N11 UNL 1 -7.528 -1.685 -2.670 1.00 0.00 N HETATM 64 C44 UNL 1 -7.777 -2.060 -4.005 1.00 0.00 C HETATM 65 O10 UNL 1 -7.103 -1.514 -4.902 1.00 0.00 O HETATM 66 C45 UNL 1 -8.806 -3.084 -4.401 1.00 0.00 C HETATM 67 C46 UNL 1 -10.105 -2.692 -3.678 1.00 0.00 C HETATM 68 C47 UNL 1 -10.698 -1.769 -4.738 1.00 0.00 C HETATM 69 C48 UNL 1 -10.501 -2.642 -5.953 1.00 0.00 C HETATM 70 N12 UNL 1 -9.081 -3.104 -5.795 1.00 0.00 N HETATM 71 C49 UNL 1 -8.314 -3.343 -6.945 1.00 0.00 C HETATM 72 O11 UNL 1 -8.968 -2.891 -8.034 1.00 0.00 O HETATM 73 C50 UNL 1 -7.026 -3.927 -7.228 1.00 0.00 C HETATM 74 N13 UNL 1 -6.276 -2.904 -7.962 1.00 0.00 N HETATM 75 C51 UNL 1 -5.570 -2.953 -9.149 1.00 0.00 C HETATM 76 O12 UNL 1 -5.500 -4.004 -9.816 1.00 0.00 O HETATM 77 C52 UNL 1 -4.849 -1.704 -9.642 1.00 0.00 C HETATM 78 C53 UNL 1 -4.989 -0.708 -8.517 1.00 0.00 C HETATM 79 C54 UNL 1 -4.396 0.636 -8.617 1.00 0.00 C HETATM 80 C55 UNL 1 -4.836 1.356 -7.323 1.00 0.00 C HETATM 81 N14 UNL 1 -4.554 2.700 -7.085 1.00 0.00 N HETATM 82 O13 UNL 1 -5.470 0.709 -6.458 1.00 0.00 O HETATM 83 N15 UNL 1 -3.522 -2.015 -10.038 1.00 0.00 N HETATM 84 C56 UNL 1 -2.567 -1.171 -10.562 1.00 0.00 C HETATM 85 O14 UNL 1 -2.787 0.022 -10.807 1.00 0.00 O HETATM 86 C57 UNL 1 -1.152 -1.632 -10.840 1.00 0.00 C HETATM 87 C58 UNL 1 -0.698 -1.361 -12.224 1.00 0.00 C HETATM 88 O15 UNL 1 -1.373 -2.207 -13.106 1.00 0.00 O HETATM 89 N16 UNL 1 -0.380 -0.682 -9.951 1.00 0.00 N HETATM 90 C59 UNL 1 0.437 -1.232 -8.960 1.00 0.00 C HETATM 91 O16 UNL 1 0.629 -2.459 -8.894 1.00 0.00 O HETATM 92 C60 UNL 1 1.080 -0.359 -7.910 1.00 0.00 C HETATM 93 C61 UNL 1 1.692 0.827 -8.468 1.00 0.00 C HETATM 94 C62 UNL 1 2.192 1.849 -7.481 1.00 0.00 C HETATM 95 C63 UNL 1 3.142 1.316 -6.502 1.00 0.00 C HETATM 96 C64 UNL 1 3.635 2.386 -5.520 1.00 0.00 C HETATM 97 N17 UNL 1 4.291 3.478 -6.198 1.00 0.00 N HETATM 98 N18 UNL 1 1.910 -1.226 -7.084 1.00 0.00 N HETATM 99 C65 UNL 1 1.269 -2.202 -6.330 1.00 0.00 C HETATM 100 O17 UNL 1 0.013 -2.378 -6.381 1.00 0.00 O HETATM 101 C66 UNL 1 1.983 -3.152 -5.387 1.00 0.00 C HETATM 102 C67 UNL 1 3.401 -2.795 -5.314 1.00 0.00 C HETATM 103 C68 UNL 1 4.219 -3.662 -4.397 1.00 0.00 C HETATM 104 C69 UNL 1 3.777 -3.622 -2.983 1.00 0.00 C HETATM 105 O18 UNL 1 2.843 -2.918 -2.558 1.00 0.00 O HETATM 106 O19 UNL 1 4.453 -4.425 -2.068 1.00 0.00 O HETATM 107 N19 UNL 1 1.634 -4.484 -5.722 1.00 0.00 N HETATM 108 C70 UNL 1 0.527 -5.279 -5.466 1.00 0.00 C HETATM 109 O20 UNL 1 -0.447 -4.857 -4.816 1.00 0.00 O HETATM 110 C71 UNL 1 0.509 -6.673 -5.993 1.00 0.00 C HETATM 111 C72 UNL 1 0.846 -6.707 -7.476 1.00 0.00 C HETATM 112 O21 UNL 1 -0.122 -6.081 -8.249 1.00 0.00 O HETATM 113 N20 UNL 1 -0.743 -7.350 -5.825 1.00 0.00 N HETATM 114 C73 UNL 1 -0.923 -8.546 -5.098 1.00 0.00 C HETATM 115 O22 UNL 1 0.164 -8.993 -4.555 1.00 0.00 O HETATM 116 C74 UNL 1 -2.178 -9.272 -4.924 1.00 0.00 C HETATM 117 N21 UNL 1 -2.379 -9.836 -3.619 1.00 0.00 N HETATM 118 C75 UNL 1 -3.058 -10.973 -3.232 1.00 0.00 C HETATM 119 O23 UNL 1 -3.644 -11.697 -4.084 1.00 0.00 O HETATM 120 C76 UNL 1 -3.143 -11.398 -1.827 1.00 0.00 C HETATM 121 C77 UNL 1 -2.090 -12.384 -1.418 1.00 0.00 C HETATM 122 C78 UNL 1 -2.060 -13.659 -2.177 1.00 0.00 C HETATM 123 S1 UNL 1 -3.578 -14.619 -2.054 1.00 0.00 S HETATM 124 C79 UNL 1 -3.444 -16.171 -2.970 1.00 0.00 C HETATM 125 N22 UNL 1 -4.515 -11.816 -1.452 1.00 0.00 N HETATM 126 C80 UNL 1 -4.993 -11.520 -0.173 1.00 0.00 C HETATM 127 O24 UNL 1 -4.132 -10.917 0.619 1.00 0.00 O HETATM 128 C81 UNL 1 -6.270 -11.753 0.451 1.00 0.00 C HETATM 129 C82 UNL 1 -7.366 -12.456 -0.206 1.00 0.00 C HETATM 130 C83 UNL 1 -7.253 -13.840 -0.610 1.00 0.00 C HETATM 131 C84 UNL 1 -7.467 -14.828 0.360 1.00 0.00 C HETATM 132 C85 UNL 1 -7.423 -16.170 0.062 1.00 0.00 C HETATM 133 C86 UNL 1 -7.166 -16.589 -1.213 1.00 0.00 C HETATM 134 C87 UNL 1 -6.955 -15.620 -2.173 1.00 0.00 C HETATM 135 C88 UNL 1 -6.998 -14.254 -1.877 1.00 0.00 C HETATM 136 N23 UNL 1 -6.072 -12.223 1.836 1.00 0.00 N HETATM 137 C89 UNL 1 -6.054 -11.349 2.954 1.00 0.00 C HETATM 138 O25 UNL 1 -6.195 -10.127 2.809 1.00 0.00 O HETATM 139 C90 UNL 1 -5.864 -11.912 4.313 1.00 0.00 C HETATM 140 N24 UNL 1 -5.784 -11.005 5.390 1.00 0.00 N HETATM 141 C91 UNL 1 -6.752 -10.037 5.784 1.00 0.00 C HETATM 142 O26 UNL 1 -7.800 -9.936 5.111 1.00 0.00 O HETATM 143 C92 UNL 1 -6.548 -9.168 6.956 1.00 0.00 C HETATM 144 N25 UNL 1 -7.609 -8.220 7.191 1.00 0.00 N HETATM 145 C93 UNL 1 -7.476 -7.400 8.340 1.00 0.00 C HETATM 146 O27 UNL 1 -6.460 -7.532 9.120 1.00 0.00 O HETATM 147 C94 UNL 1 -8.437 -6.356 8.751 1.00 0.00 C HETATM 148 N26 UNL 1 -8.220 -5.991 10.162 1.00 0.00 N HETATM 149 C95 UNL 1 -8.191 -5.059 7.982 1.00 0.00 C HETATM 150 C96 UNL 1 -9.123 -3.989 8.401 1.00 0.00 C HETATM 151 C97 UNL 1 -8.759 -3.152 9.463 1.00 0.00 C HETATM 152 C98 UNL 1 -9.571 -2.128 9.908 1.00 0.00 C HETATM 153 C99 UNL 1 -10.796 -1.920 9.273 1.00 0.00 C HETATM 154 O28 UNL 1 -11.602 -0.892 9.720 1.00 0.00 O HETATM 155 CA0 UNL 1 -11.183 -2.719 8.232 1.00 0.00 C HETATM 156 CA1 UNL 1 -10.337 -3.739 7.816 1.00 0.00 C HETATM 157 CA2 UNL 1 -3.397 -8.573 -5.473 1.00 0.00 C HETATM 158 CA3 UNL 1 -4.481 -9.523 -5.944 1.00 0.00 C HETATM 159 O29 UNL 1 -3.889 -7.574 -4.698 1.00 0.00 O HETATM 160 CA4 UNL 1 -6.262 -4.489 -6.109 1.00 0.00 C HETATM 161 CA5 UNL 1 -4.949 -5.131 -6.606 1.00 0.00 C HETATM 162 O30 UNL 1 -6.977 -5.505 -5.490 1.00 0.00 O HETATM 163 CA6 UNL 1 -6.063 3.740 -1.135 1.00 0.00 C HETATM 164 CA7 UNL 1 -5.077 3.521 -0.011 1.00 0.00 C HETATM 165 CA8 UNL 1 -6.326 5.195 -1.282 1.00 0.00 C HETATM 166 CA9 UNL 1 -1.286 4.381 -2.209 1.00 0.00 C HETATM 167 CB0 UNL 1 -1.423 2.947 -1.773 1.00 0.00 C HETATM 168 O31 UNL 1 -1.446 5.167 -1.074 1.00 0.00 O HETATM 169 CB1 UNL 1 4.839 2.889 0.982 1.00 0.00 C HETATM 170 O32 UNL 1 5.312 4.040 1.063 1.00 0.00 O HETATM 171 N27 UNL 1 3.843 2.431 1.836 1.00 0.00 N HETATM 172 CB2 UNL 1 3.252 3.325 2.848 1.00 0.00 C HETATM 173 CB3 UNL 1 1.942 2.830 3.205 1.00 0.00 C HETATM 174 O33 UNL 1 1.550 1.722 2.700 1.00 0.00 O HETATM 175 N28 UNL 1 1.020 3.449 4.062 1.00 0.00 N HETATM 176 CB4 UNL 1 -0.307 2.870 4.363 1.00 0.00 C HETATM 177 CB5 UNL 1 -1.371 3.847 4.069 1.00 0.00 C HETATM 178 CB6 UNL 1 -2.762 3.390 4.380 1.00 0.00 C HETATM 179 CB7 UNL 1 -3.821 4.422 3.956 1.00 0.00 C HETATM 180 CB8 UNL 1 -3.553 5.698 4.702 1.00 0.00 C HETATM 181 N29 UNL 1 -4.561 6.673 4.326 1.00 0.00 N HETATM 182 CB9 UNL 1 -0.282 2.181 5.642 1.00 0.00 C HETATM 183 O34 UNL 1 0.813 2.286 6.306 1.00 0.00 O HETATM 184 N30 UNL 1 -1.292 1.406 6.260 1.00 0.00 N HETATM 185 CC0 UNL 1 -1.001 0.804 7.528 1.00 0.00 C HETATM 186 CC1 UNL 1 -1.202 -0.708 7.540 1.00 0.00 C HETATM 187 CC2 UNL 1 -2.572 -1.102 7.225 1.00 0.00 C HETATM 188 N31 UNL 1 -2.959 -2.455 7.113 1.00 0.00 N HETATM 189 O35 UNL 1 -3.481 -0.235 7.040 1.00 0.00 O HETATM 190 CC3 UNL 1 -1.680 1.437 8.706 1.00 0.00 C HETATM 191 O36 UNL 1 -2.600 2.240 8.548 1.00 0.00 O HETATM 192 N32 UNL 1 -1.200 1.074 9.966 1.00 0.00 N HETATM 193 CC4 UNL 1 -1.572 1.477 11.276 1.00 0.00 C HETATM 194 CC5 UNL 1 -1.115 0.618 12.387 1.00 0.00 C HETATM 195 CC6 UNL 1 -0.863 2.851 11.471 1.00 0.00 C HETATM 196 O37 UNL 1 -1.602 3.804 11.730 1.00 0.00 O HETATM 197 N33 UNL 1 0.516 2.826 11.309 1.00 0.00 N HETATM 198 CC7 UNL 1 1.497 3.880 11.415 1.00 0.00 C HETATM 199 CC8 UNL 1 0.908 5.241 10.949 1.00 0.00 C HETATM 200 CC9 UNL 1 0.515 5.277 9.556 1.00 0.00 C HETATM 201 CD0 UNL 1 1.396 5.637 8.515 1.00 0.00 C HETATM 202 N34 UNL 1 0.747 5.606 7.347 1.00 0.00 N HETATM 203 CD1 UNL 1 -0.514 5.241 7.612 1.00 0.00 C HETATM 204 N35 UNL 1 -0.641 5.043 8.958 1.00 0.00 N HETATM 205 CD2 UNL 1 2.604 3.552 10.480 1.00 0.00 C HETATM 206 O38 UNL 1 2.235 3.143 9.299 1.00 0.00 O HETATM 207 N36 UNL 1 3.949 3.650 10.796 1.00 0.00 N HETATM 208 CD3 UNL 1 4.921 3.312 9.789 1.00 0.00 C HETATM 209 CD4 UNL 1 6.120 4.134 9.791 1.00 0.00 C HETATM 210 CD5 UNL 1 6.965 4.172 11.019 1.00 0.00 C HETATM 211 CD6 UNL 1 8.150 5.088 10.702 1.00 0.00 C HETATM 212 CD7 UNL 1 7.730 6.489 10.342 1.00 0.00 C HETATM 213 N37 UNL 1 8.971 7.246 10.083 1.00 0.00 N HETATM 214 CD8 UNL 1 4.995 1.898 9.418 1.00 0.00 C HETATM 215 O39 UNL 1 3.917 1.221 9.199 1.00 0.00 O HETATM 216 N38 UNL 1 6.190 1.192 9.270 1.00 0.00 N HETATM 217 CD9 UNL 1 6.130 -0.245 8.819 1.00 0.00 C HETATM 218 CE0 UNL 1 5.739 -1.172 9.875 1.00 0.00 C HETATM 219 CE1 UNL 1 5.393 -2.545 9.482 1.00 0.00 C HETATM 220 CE2 UNL 1 6.233 -3.511 8.815 1.00 0.00 C HETATM 221 CE3 UNL 1 5.373 -4.776 8.566 1.00 0.00 C HETATM 222 N39 UNL 1 4.874 -5.348 9.778 1.00 0.00 N HETATM 223 CE4 UNL 1 7.433 -0.411 8.181 1.00 0.00 C HETATM 224 O40 UNL 1 7.731 0.501 7.273 1.00 0.00 O HETATM 225 N40 UNL 1 8.446 -1.348 8.349 1.00 0.00 N HETATM 226 CE5 UNL 1 9.676 -1.295 7.551 1.00 0.00 C HETATM 227 CE6 UNL 1 9.410 -1.410 6.102 1.00 0.00 C HETATM 228 O41 UNL 1 8.246 -1.538 5.695 1.00 0.00 O HETATM 229 N41 UNL 1 10.493 -1.371 5.207 1.00 0.00 N HETATM 230 CE7 UNL 1 10.204 -1.483 3.754 1.00 0.00 C HETATM 231 CE8 UNL 1 10.974 -2.630 3.190 1.00 0.00 C HETATM 232 CE9 UNL 1 10.737 -2.827 1.725 1.00 0.00 C HETATM 233 CF0 UNL 1 11.518 -4.024 1.245 1.00 0.00 C HETATM 234 N42 UNL 1 11.474 -4.462 -0.100 1.00 0.00 N HETATM 235 O42 UNL 1 12.217 -4.630 2.081 1.00 0.00 O HETATM 236 CF1 UNL 1 10.630 -0.212 3.144 1.00 0.00 C HETATM 237 O43 UNL 1 11.182 0.675 3.820 1.00 0.00 O HETATM 238 O44 UNL 1 10.427 0.035 1.804 1.00 0.00 O HETATM 239 CF2 UNL 1 4.290 3.478 3.911 1.00 0.00 C HETATM 240 CF3 UNL 1 3.835 4.364 5.013 1.00 0.00 C HETATM 241 CF4 UNL 1 4.926 2.191 4.368 1.00 0.00 C HETATM 242 CF5 UNL 1 5.977 2.483 5.433 1.00 0.00 C HETATM 243 H1 UNL 1 1.535 3.063 -1.201 1.00 0.00 H HETATM 244 H2 UNL 1 1.984 1.904 -2.489 1.00 0.00 H HETATM 245 H3 UNL 1 1.981 3.702 -2.810 1.00 0.00 H HETATM 246 H4 UNL 1 3.574 3.795 -0.741 1.00 0.00 H HETATM 247 H5 UNL 1 4.179 3.540 -2.376 1.00 0.00 H HETATM 248 H6 UNL 1 3.340 1.520 -0.204 1.00 0.00 H HETATM 249 H7 UNL 1 3.472 -0.211 -1.461 1.00 0.00 H HETATM 250 H8 UNL 1 5.180 0.023 -1.816 1.00 0.00 H HETATM 251 H9 UNL 1 3.952 0.784 -2.914 1.00 0.00 H HETATM 252 H10 UNL 1 5.564 0.948 0.243 1.00 0.00 H HETATM 253 H11 UNL 1 7.182 3.021 0.009 1.00 0.00 H HETATM 254 H12 UNL 1 8.757 2.283 -2.890 1.00 0.00 H HETATM 255 H13 UNL 1 8.639 4.373 -0.574 1.00 0.00 H HETATM 256 H14 UNL 1 10.097 3.692 -1.463 1.00 0.00 H HETATM 257 H15 UNL 1 9.077 2.644 -0.487 1.00 0.00 H HETATM 258 H16 UNL 1 8.322 5.209 -3.065 1.00 0.00 H HETATM 259 H17 UNL 1 7.513 6.246 -5.049 1.00 0.00 H HETATM 260 H18 UNL 1 9.895 5.662 -5.244 1.00 0.00 H HETATM 261 H19 UNL 1 9.199 6.505 -6.625 1.00 0.00 H HETATM 262 H20 UNL 1 11.816 4.366 -6.589 1.00 0.00 H HETATM 263 H21 UNL 1 11.406 4.587 -8.288 1.00 0.00 H HETATM 264 H22 UNL 1 6.911 4.432 -7.342 1.00 0.00 H HETATM 265 H23 UNL 1 4.492 5.560 -8.260 1.00 0.00 H HETATM 266 H24 UNL 1 6.326 7.542 -9.719 1.00 0.00 H HETATM 267 H25 UNL 1 5.021 6.512 -10.372 1.00 0.00 H HETATM 268 H26 UNL 1 7.647 5.572 -9.163 1.00 0.00 H HETATM 269 H27 UNL 1 6.399 4.442 -9.682 1.00 0.00 H HETATM 270 H28 UNL 1 8.138 4.581 -11.317 1.00 0.00 H HETATM 271 H29 UNL 1 6.715 5.298 -12.082 1.00 0.00 H HETATM 272 H30 UNL 1 8.732 6.572 -12.595 1.00 0.00 H HETATM 273 H31 UNL 1 9.160 6.762 -10.898 1.00 0.00 H HETATM 274 H32 UNL 1 8.135 8.667 -11.122 1.00 0.00 H HETATM 275 H33 UNL 1 7.195 8.203 -12.516 1.00 0.00 H HETATM 276 H34 UNL 1 4.741 8.513 -8.343 1.00 0.00 H HETATM 277 H35 UNL 1 1.265 8.556 -8.340 1.00 0.00 H HETATM 278 H36 UNL 1 3.339 9.878 -8.759 1.00 0.00 H HETATM 279 H37 UNL 1 3.665 10.005 -7.030 1.00 0.00 H HETATM 280 H38 UNL 1 1.541 11.120 -9.731 1.00 0.00 H HETATM 281 H39 UNL 1 0.353 13.276 -9.730 1.00 0.00 H HETATM 282 H40 UNL 1 0.233 14.587 -7.666 1.00 0.00 H HETATM 283 H41 UNL 1 1.313 13.745 -5.584 1.00 0.00 H HETATM 284 H42 UNL 1 2.508 11.581 -5.585 1.00 0.00 H HETATM 285 H43 UNL 1 1.553 9.430 -5.594 1.00 0.00 H HETATM 286 H44 UNL 1 -1.213 8.456 -4.673 1.00 0.00 H HETATM 287 H45 UNL 1 -0.177 8.404 -2.541 1.00 0.00 H HETATM 288 H46 UNL 1 0.783 9.404 -3.622 1.00 0.00 H HETATM 289 H47 UNL 1 1.424 6.590 -2.535 1.00 0.00 H HETATM 290 H48 UNL 1 1.610 8.770 -1.175 1.00 0.00 H HETATM 291 H49 UNL 1 3.132 7.786 -1.372 1.00 0.00 H HETATM 292 H50 UNL 1 2.875 9.258 -2.349 1.00 0.00 H HETATM 293 H51 UNL 1 2.356 6.614 -4.774 1.00 0.00 H HETATM 294 H52 UNL 1 3.214 8.184 -4.408 1.00 0.00 H HETATM 295 H53 UNL 1 3.583 6.744 -3.422 1.00 0.00 H HETATM 296 H54 UNL 1 -0.061 5.718 -4.208 1.00 0.00 H HETATM 297 H55 UNL 1 -2.164 4.078 -4.094 1.00 0.00 H HETATM 298 H56 UNL 1 -4.017 5.268 -2.114 1.00 0.00 H HETATM 299 H57 UNL 1 -6.523 3.212 -3.141 1.00 0.00 H HETATM 300 H58 UNL 1 -4.999 1.220 -1.521 1.00 0.00 H HETATM 301 H59 UNL 1 -5.594 -1.028 -2.727 1.00 0.00 H HETATM 302 H60 UNL 1 -5.498 -0.256 -0.325 1.00 0.00 H HETATM 303 H61 UNL 1 -7.252 -0.359 -0.208 1.00 0.00 H HETATM 304 H62 UNL 1 -7.057 -2.880 -0.342 1.00 0.00 H HETATM 305 H63 UNL 1 -4.356 -2.175 -1.291 1.00 0.00 H HETATM 306 H64 UNL 1 -5.202 -3.787 -1.277 1.00 0.00 H HETATM 307 H65 UNL 1 -4.274 -3.228 0.134 1.00 0.00 H HETATM 308 H66 UNL 1 -5.749 -1.126 1.629 1.00 0.00 H HETATM 309 H67 UNL 1 -5.222 -2.809 1.730 1.00 0.00 H HETATM 310 H68 UNL 1 -7.013 -2.409 1.893 1.00 0.00 H HETATM 311 H69 UNL 1 -8.160 -2.162 -1.934 1.00 0.00 H HETATM 312 H70 UNL 1 -8.512 -4.024 -3.932 1.00 0.00 H HETATM 313 H71 UNL 1 -10.765 -3.584 -3.647 1.00 0.00 H HETATM 314 H72 UNL 1 -9.959 -2.195 -2.732 1.00 0.00 H HETATM 315 H73 UNL 1 -11.737 -1.524 -4.545 1.00 0.00 H HETATM 316 H74 UNL 1 -10.018 -0.893 -4.805 1.00 0.00 H HETATM 317 H75 UNL 1 -10.619 -2.026 -6.842 1.00 0.00 H HETATM 318 H76 UNL 1 -11.176 -3.516 -5.947 1.00 0.00 H HETATM 319 H77 UNL 1 -7.209 -4.789 -7.976 1.00 0.00 H HETATM 320 H78 UNL 1 -6.299 -1.956 -7.444 1.00 0.00 H HETATM 321 H79 UNL 1 -5.408 -1.276 -10.472 1.00 0.00 H HETATM 322 H80 UNL 1 -4.690 -1.128 -7.531 1.00 0.00 H HETATM 323 H81 UNL 1 -6.113 -0.526 -8.452 1.00 0.00 H HETATM 324 H82 UNL 1 -3.289 0.570 -8.423 1.00 0.00 H HETATM 325 H83 UNL 1 -4.710 1.302 -9.399 1.00 0.00 H HETATM 326 H84 UNL 1 -3.718 3.066 -6.567 1.00 0.00 H HETATM 327 H85 UNL 1 -5.225 3.432 -7.447 1.00 0.00 H HETATM 328 H86 UNL 1 -3.224 -3.044 -9.912 1.00 0.00 H HETATM 329 H87 UNL 1 -1.030 -2.650 -10.548 1.00 0.00 H HETATM 330 H88 UNL 1 0.384 -1.679 -12.262 1.00 0.00 H HETATM 331 H89 UNL 1 -0.779 -0.291 -12.523 1.00 0.00 H HETATM 332 H90 UNL 1 -0.766 -2.905 -13.475 1.00 0.00 H HETATM 333 H91 UNL 1 -0.523 0.301 -10.154 1.00 0.00 H HETATM 334 H92 UNL 1 0.217 -0.079 -7.203 1.00 0.00 H HETATM 335 H93 UNL 1 2.524 0.514 -9.157 1.00 0.00 H HETATM 336 H94 UNL 1 1.008 1.402 -9.171 1.00 0.00 H HETATM 337 H95 UNL 1 1.314 2.295 -6.928 1.00 0.00 H HETATM 338 H96 UNL 1 2.668 2.722 -8.037 1.00 0.00 H HETATM 339 H97 UNL 1 2.618 0.563 -5.836 1.00 0.00 H HETATM 340 H98 UNL 1 4.018 0.881 -6.938 1.00 0.00 H HETATM 341 H99 UNL 1 2.802 2.779 -4.920 1.00 0.00 H HETATM 342 HA0 UNL 1 4.426 1.871 -4.938 1.00 0.00 H HETATM 343 HA1 UNL 1 3.535 4.195 -6.387 1.00 0.00 H HETATM 344 HA2 UNL 1 4.925 3.952 -5.488 1.00 0.00 H HETATM 345 HA3 UNL 1 2.935 -1.179 -7.075 1.00 0.00 H HETATM 346 HA4 UNL 1 1.481 -2.877 -4.387 1.00 0.00 H HETATM 347 HA5 UNL 1 3.913 -2.822 -6.319 1.00 0.00 H HETATM 348 HA6 UNL 1 3.565 -1.740 -4.944 1.00 0.00 H HETATM 349 HA7 UNL 1 4.353 -4.706 -4.769 1.00 0.00 H HETATM 350 HA8 UNL 1 5.265 -3.236 -4.416 1.00 0.00 H HETATM 351 HA9 UNL 1 3.995 -5.075 -1.454 1.00 0.00 H HETATM 352 HB0 UNL 1 2.425 -4.976 -6.304 1.00 0.00 H HETATM 353 HB1 UNL 1 1.319 -7.249 -5.477 1.00 0.00 H HETATM 354 HB2 UNL 1 1.871 -6.352 -7.678 1.00 0.00 H HETATM 355 HB3 UNL 1 0.840 -7.779 -7.783 1.00 0.00 H HETATM 356 HB4 UNL 1 -0.284 -5.170 -7.919 1.00 0.00 H HETATM 357 HB5 UNL 1 -1.571 -6.898 -6.276 1.00 0.00 H HETATM 358 HB6 UNL 1 -2.118 -10.203 -5.605 1.00 0.00 H HETATM 359 HB7 UNL 1 -1.920 -9.267 -2.830 1.00 0.00 H HETATM 360 HB8 UNL 1 -2.951 -10.511 -1.125 1.00 0.00 H HETATM 361 HB9 UNL 1 -2.272 -12.629 -0.340 1.00 0.00 H HETATM 362 HC0 UNL 1 -1.111 -11.841 -1.461 1.00 0.00 H HETATM 363 HC1 UNL 1 -1.763 -13.530 -3.243 1.00 0.00 H HETATM 364 HC2 UNL 1 -1.236 -14.287 -1.725 1.00 0.00 H HETATM 365 HC3 UNL 1 -3.421 -16.040 -4.051 1.00 0.00 H HETATM 366 HC4 UNL 1 -4.358 -16.787 -2.729 1.00 0.00 H HETATM 367 HC5 UNL 1 -2.574 -16.791 -2.604 1.00 0.00 H HETATM 368 HC6 UNL 1 -5.032 -12.300 -2.187 1.00 0.00 H HETATM 369 HC7 UNL 1 -6.673 -10.669 0.643 1.00 0.00 H HETATM 370 HC8 UNL 1 -8.299 -12.310 0.446 1.00 0.00 H HETATM 371 HC9 UNL 1 -7.660 -11.805 -1.113 1.00 0.00 H HETATM 372 HD0 UNL 1 -7.692 -14.587 1.383 1.00 0.00 H HETATM 373 HD1 UNL 1 -7.588 -16.949 0.815 1.00 0.00 H HETATM 374 HD2 UNL 1 -7.124 -17.660 -1.472 1.00 0.00 H HETATM 375 HD3 UNL 1 -6.750 -15.950 -3.179 1.00 0.00 H HETATM 376 HD4 UNL 1 -6.835 -13.592 -2.714 1.00 0.00 H HETATM 377 HD5 UNL 1 -5.927 -13.239 2.019 1.00 0.00 H HETATM 378 HD6 UNL 1 -6.672 -12.649 4.553 1.00 0.00 H HETATM 379 HD7 UNL 1 -4.910 -12.515 4.274 1.00 0.00 H HETATM 380 HD8 UNL 1 -4.907 -10.999 6.030 1.00 0.00 H HETATM 381 HD9 UNL 1 -6.548 -9.842 7.867 1.00 0.00 H HETATM 382 HE0 UNL 1 -5.547 -8.689 6.959 1.00 0.00 H HETATM 383 HE1 UNL 1 -8.428 -8.115 6.585 1.00 0.00 H HETATM 384 HE2 UNL 1 -9.464 -6.715 8.662 1.00 0.00 H HETATM 385 HE3 UNL 1 -8.038 -6.846 10.748 1.00 0.00 H HETATM 386 HE4 UNL 1 -9.152 -5.629 10.481 1.00 0.00 H HETATM 387 HE5 UNL 1 -7.123 -4.760 8.076 1.00 0.00 H HETATM 388 HE6 UNL 1 -8.369 -5.274 6.913 1.00 0.00 H HETATM 389 HE7 UNL 1 -7.821 -3.292 9.961 1.00 0.00 H HETATM 390 HE8 UNL 1 -9.222 -1.520 10.733 1.00 0.00 H HETATM 391 HE9 UNL 1 -11.355 -0.284 10.486 1.00 0.00 H HETATM 392 HF0 UNL 1 -12.120 -2.597 7.712 1.00 0.00 H HETATM 393 HF1 UNL 1 -10.667 -4.345 7.001 1.00 0.00 H HETATM 394 HF2 UNL 1 -3.037 -8.092 -6.442 1.00 0.00 H HETATM 395 HF3 UNL 1 -5.239 -9.729 -5.164 1.00 0.00 H HETATM 396 HF4 UNL 1 -5.060 -8.987 -6.758 1.00 0.00 H HETATM 397 HF5 UNL 1 -4.084 -10.422 -6.440 1.00 0.00 H HETATM 398 HF6 UNL 1 -4.877 -7.480 -4.806 1.00 0.00 H HETATM 399 HF7 UNL 1 -5.947 -3.761 -5.354 1.00 0.00 H HETATM 400 HF8 UNL 1 -4.282 -5.218 -5.736 1.00 0.00 H HETATM 401 HF9 UNL 1 -5.077 -6.078 -7.090 1.00 0.00 H HETATM 402 HG0 UNL 1 -4.449 -4.333 -7.240 1.00 0.00 H HETATM 403 HG1 UNL 1 -6.632 -5.698 -4.557 1.00 0.00 H HETATM 404 HG2 UNL 1 -7.027 3.255 -0.735 1.00 0.00 H HETATM 405 HG3 UNL 1 -4.225 4.252 -0.023 1.00 0.00 H HETATM 406 HG4 UNL 1 -4.609 2.521 -0.060 1.00 0.00 H HETATM 407 HG5 UNL 1 -5.595 3.647 0.988 1.00 0.00 H HETATM 408 HG6 UNL 1 -6.283 5.582 -2.323 1.00 0.00 H HETATM 409 HG7 UNL 1 -7.408 5.388 -0.988 1.00 0.00 H HETATM 410 HG8 UNL 1 -5.759 5.819 -0.553 1.00 0.00 H HETATM 411 HG9 UNL 1 -0.283 4.535 -2.610 1.00 0.00 H HETATM 412 HH0 UNL 1 -0.772 2.788 -0.878 1.00 0.00 H HETATM 413 HH1 UNL 1 -1.160 2.270 -2.599 1.00 0.00 H HETATM 414 HH2 UNL 1 -2.494 2.794 -1.477 1.00 0.00 H HETATM 415 HH3 UNL 1 -0.902 4.862 -0.325 1.00 0.00 H HETATM 416 HH4 UNL 1 3.491 1.464 1.798 1.00 0.00 H HETATM 417 HH5 UNL 1 3.163 4.365 2.404 1.00 0.00 H HETATM 418 HH6 UNL 1 1.209 4.337 4.514 1.00 0.00 H HETATM 419 HH7 UNL 1 -0.395 2.048 3.572 1.00 0.00 H HETATM 420 HH8 UNL 1 -1.350 4.015 2.947 1.00 0.00 H HETATM 421 HH9 UNL 1 -1.115 4.811 4.574 1.00 0.00 H HETATM 422 HI0 UNL 1 -2.888 3.376 5.509 1.00 0.00 H HETATM 423 HI1 UNL 1 -3.010 2.438 3.907 1.00 0.00 H HETATM 424 HI2 UNL 1 -3.786 4.562 2.855 1.00 0.00 H HETATM 425 HI3 UNL 1 -4.799 4.004 4.218 1.00 0.00 H HETATM 426 HI4 UNL 1 -2.573 6.135 4.450 1.00 0.00 H HETATM 427 HI5 UNL 1 -3.634 5.537 5.794 1.00 0.00 H HETATM 428 HI6 UNL 1 -5.003 7.081 5.173 1.00 0.00 H HETATM 429 HI7 UNL 1 -4.129 7.425 3.783 1.00 0.00 H HETATM 430 HI8 UNL 1 -2.211 1.239 5.832 1.00 0.00 H HETATM 431 HI9 UNL 1 0.107 0.930 7.744 1.00 0.00 H HETATM 432 HJ0 UNL 1 -0.946 -1.059 8.573 1.00 0.00 H HETATM 433 HJ1 UNL 1 -0.479 -1.168 6.837 1.00 0.00 H HETATM 434 HJ2 UNL 1 -3.532 -2.802 6.299 1.00 0.00 H HETATM 435 HJ3 UNL 1 -2.704 -3.183 7.818 1.00 0.00 H HETATM 436 HJ4 UNL 1 -0.367 0.339 10.002 1.00 0.00 H HETATM 437 HJ5 UNL 1 -2.654 1.717 11.356 1.00 0.00 H HETATM 438 HJ6 UNL 1 -1.361 -0.475 12.271 1.00 0.00 H HETATM 439 HJ7 UNL 1 -0.003 0.763 12.511 1.00 0.00 H HETATM 440 HJ8 UNL 1 -1.578 1.020 13.340 1.00 0.00 H HETATM 441 HJ9 UNL 1 0.934 1.844 11.066 1.00 0.00 H HETATM 442 HK0 UNL 1 1.796 4.042 12.426 1.00 0.00 H HETATM 443 HK1 UNL 1 1.691 6.014 11.212 1.00 0.00 H HETATM 444 HK2 UNL 1 0.066 5.430 11.660 1.00 0.00 H HETATM 445 HK3 UNL 1 2.420 5.887 8.668 1.00 0.00 H HETATM 446 HK4 UNL 1 -1.290 5.128 6.880 1.00 0.00 H HETATM 447 HK5 UNL 1 -1.568 4.758 9.333 1.00 0.00 H HETATM 448 HK6 UNL 1 4.264 3.957 11.725 1.00 0.00 H HETATM 449 HK7 UNL 1 4.339 3.721 8.807 1.00 0.00 H HETATM 450 HK8 UNL 1 6.796 3.862 8.941 1.00 0.00 H HETATM 451 HK9 UNL 1 5.770 5.214 9.639 1.00 0.00 H HETATM 452 HL0 UNL 1 7.350 3.186 11.260 1.00 0.00 H HETATM 453 HL1 UNL 1 6.410 4.648 11.868 1.00 0.00 H HETATM 454 HL2 UNL 1 8.701 4.701 9.806 1.00 0.00 H HETATM 455 HL3 UNL 1 8.888 5.062 11.520 1.00 0.00 H HETATM 456 HL4 UNL 1 7.226 6.476 9.345 1.00 0.00 H HETATM 457 HL5 UNL 1 7.118 6.989 11.101 1.00 0.00 H HETATM 458 HL6 UNL 1 9.453 6.857 9.247 1.00 0.00 H HETATM 459 HL7 UNL 1 8.753 8.260 9.943 1.00 0.00 H HETATM 460 HL8 UNL 1 7.095 1.623 9.459 1.00 0.00 H HETATM 461 HL9 UNL 1 5.297 -0.235 8.071 1.00 0.00 H HETATM 462 HM0 UNL 1 4.817 -0.715 10.385 1.00 0.00 H HETATM 463 HM1 UNL 1 6.474 -1.196 10.740 1.00 0.00 H HETATM 464 HM2 UNL 1 4.969 -3.081 10.429 1.00 0.00 H HETATM 465 HM3 UNL 1 4.436 -2.452 8.814 1.00 0.00 H HETATM 466 HM4 UNL 1 6.523 -3.202 7.793 1.00 0.00 H HETATM 467 HM5 UNL 1 7.102 -3.877 9.418 1.00 0.00 H HETATM 468 HM6 UNL 1 5.973 -5.526 8.023 1.00 0.00 H HETATM 469 HM7 UNL 1 4.556 -4.472 7.909 1.00 0.00 H HETATM 470 HM8 UNL 1 5.154 -6.360 9.866 1.00 0.00 H HETATM 471 HM9 UNL 1 3.825 -5.370 9.733 1.00 0.00 H HETATM 472 HN0 UNL 1 8.422 -2.086 9.058 1.00 0.00 H HETATM 473 HN1 UNL 1 10.336 -2.119 7.830 1.00 0.00 H HETATM 474 HN2 UNL 1 10.223 -0.338 7.792 1.00 0.00 H HETATM 475 HN3 UNL 1 11.490 -1.265 5.463 1.00 0.00 H HETATM 476 HN4 UNL 1 9.131 -1.593 3.596 1.00 0.00 H HETATM 477 HN5 UNL 1 12.089 -2.471 3.296 1.00 0.00 H HETATM 478 HN6 UNL 1 10.789 -3.569 3.769 1.00 0.00 H HETATM 479 HN7 UNL 1 11.202 -1.953 1.180 1.00 0.00 H HETATM 480 HN8 UNL 1 9.655 -2.925 1.479 1.00 0.00 H HETATM 481 HN9 UNL 1 12.319 -4.302 -0.688 1.00 0.00 H HETATM 482 HO0 UNL 1 10.641 -4.935 -0.541 1.00 0.00 H HETATM 483 HO1 UNL 1 10.539 0.967 1.420 1.00 0.00 H HETATM 484 HO2 UNL 1 5.139 4.057 3.401 1.00 0.00 H HETATM 485 HO3 UNL 1 3.139 3.902 5.723 1.00 0.00 H HETATM 486 HO4 UNL 1 3.322 5.253 4.558 1.00 0.00 H HETATM 487 HO5 UNL 1 4.707 4.839 5.553 1.00 0.00 H HETATM 488 HO6 UNL 1 5.451 1.755 3.489 1.00 0.00 H HETATM 489 HO7 UNL 1 4.164 1.493 4.697 1.00 0.00 H HETATM 490 HO8 UNL 1 6.950 1.986 5.145 1.00 0.00 H HETATM 491 HO9 UNL 1 5.627 2.213 6.429 1.00 0.00 H HETATM 492 HP0 UNL 1 6.252 3.571 5.453 1.00 0.00 H CONECT 1 2 243 244 245 CONECT 2 3 246 247 CONECT 3 4 5 248 CONECT 4 249 250 251 CONECT 5 6 169 252 CONECT 6 7 253 CONECT 7 8 8 9 CONECT 9 10 11 254 CONECT 10 255 256 257 CONECT 11 12 258 CONECT 12 13 13 14 CONECT 14 15 19 259 CONECT 15 16 260 261 CONECT 16 17 18 18 CONECT 17 262 263 CONECT 19 20 264 CONECT 20 21 21 22 CONECT 22 23 28 265 CONECT 23 24 266 267 CONECT 24 25 268 269 CONECT 25 26 270 271 CONECT 26 27 272 273 CONECT 27 274 275 CONECT 28 29 276 CONECT 29 30 30 31 CONECT 31 32 39 277 CONECT 32 33 278 279 CONECT 33 34 34 38 CONECT 34 35 280 CONECT 35 36 36 281 CONECT 36 37 282 CONECT 37 38 38 283 CONECT 38 284 CONECT 39 40 285 CONECT 40 41 41 42 CONECT 42 43 47 286 CONECT 43 44 287 288 CONECT 44 45 46 289 CONECT 45 290 291 292 CONECT 46 293 294 295 CONECT 47 48 296 CONECT 48 49 49 50 CONECT 50 51 166 297 CONECT 51 52 298 CONECT 52 53 53 54 CONECT 54 55 163 299 CONECT 55 56 300 CONECT 56 57 57 58 CONECT 58 59 63 301 CONECT 59 60 302 303 CONECT 60 61 62 304 CONECT 61 305 306 307 CONECT 62 308 309 310 CONECT 63 64 311 CONECT 64 65 65 66 CONECT 66 67 70 312 CONECT 67 68 313 314 CONECT 68 69 315 316 CONECT 69 70 317 318 CONECT 70 71 CONECT 71 72 72 73 CONECT 73 74 160 319 CONECT 74 75 320 CONECT 75 76 76 77 CONECT 77 78 83 321 CONECT 78 79 322 323 CONECT 79 80 324 325 CONECT 80 81 82 82 CONECT 81 326 327 CONECT 83 84 328 CONECT 84 85 85 86 CONECT 86 87 89 329 CONECT 87 88 330 331 CONECT 88 332 CONECT 89 90 333 CONECT 90 91 91 92 CONECT 92 93 98 334 CONECT 93 94 335 336 CONECT 94 95 337 338 CONECT 95 96 339 340 CONECT 96 97 341 342 CONECT 97 343 344 CONECT 98 99 345 CONECT 99 100 100 101 CONECT 101 102 107 346 CONECT 102 103 347 348 CONECT 103 104 349 350 CONECT 104 105 105 106 CONECT 106 351 CONECT 107 108 352 CONECT 108 109 109 110 CONECT 110 111 113 353 CONECT 111 112 354 355 CONECT 112 356 CONECT 113 114 357 CONECT 114 115 115 116 CONECT 116 117 157 358 CONECT 117 118 359 CONECT 118 119 119 120 CONECT 120 121 125 360 CONECT 121 122 361 362 CONECT 122 123 363 364 CONECT 123 124 CONECT 124 365 366 367 CONECT 125 126 368 CONECT 126 127 127 128 CONECT 128 129 136 369 CONECT 129 130 370 371 CONECT 130 131 131 135 CONECT 131 132 372 CONECT 132 133 133 373 CONECT 133 134 374 CONECT 134 135 135 375 CONECT 135 376 CONECT 136 137 377 CONECT 137 138 138 139 CONECT 139 140 378 379 CONECT 140 141 380 CONECT 141 142 142 143 CONECT 143 144 381 382 CONECT 144 145 383 CONECT 145 146 146 147 CONECT 147 148 149 384 CONECT 148 385 386 CONECT 149 150 387 388 CONECT 150 151 151 156 CONECT 151 152 389 CONECT 152 153 153 390 CONECT 153 154 155 CONECT 154 391 CONECT 155 156 156 392 CONECT 156 393 CONECT 157 158 159 394 CONECT 158 395 396 397 CONECT 159 398 CONECT 160 161 162 399 CONECT 161 400 401 402 CONECT 162 403 CONECT 163 164 165 404 CONECT 164 405 406 407 CONECT 165 408 409 410 CONECT 166 167 168 411 CONECT 167 412 413 414 CONECT 168 415 CONECT 169 170 170 171 CONECT 171 172 416 CONECT 172 173 239 417 CONECT 173 174 174 175 CONECT 175 176 418 CONECT 176 177 182 419 CONECT 177 178 420 421 CONECT 178 179 422 423 CONECT 179 180 424 425 CONECT 180 181 426 427 CONECT 181 428 429 CONECT 182 183 183 184 CONECT 184 185 430 CONECT 185 186 190 431 CONECT 186 187 432 433 CONECT 187 188 189 189 CONECT 188 434 435 CONECT 190 191 191 192 CONECT 192 193 436 CONECT 193 194 195 437 CONECT 194 438 439 440 CONECT 195 196 196 197 CONECT 197 198 441 CONECT 198 199 205 442 CONECT 199 200 443 444 CONECT 200 201 201 204 CONECT 201 202 445 CONECT 202 203 203 CONECT 203 204 446 CONECT 204 447 CONECT 205 206 206 207 CONECT 207 208 448 CONECT 208 209 214 449 CONECT 209 210 450 451 CONECT 210 211 452 453 CONECT 211 212 454 455 CONECT 212 213 456 457 CONECT 213 458 459 CONECT 214 215 215 216 CONECT 216 217 460 CONECT 217 218 223 461 CONECT 218 219 462 463 CONECT 219 220 464 465 CONECT 220 221 466 467 CONECT 221 222 468 469 CONECT 222 470 471 CONECT 223 224 224 225 CONECT 225 226 472 CONECT 226 227 473 474 CONECT 227 228 228 229 CONECT 229 230 475 CONECT 230 231 236 476 CONECT 231 232 477 478 CONECT 232 233 479 480 CONECT 233 234 235 235 CONECT 234 481 482 CONECT 236 237 237 238 CONECT 238 483 CONECT 239 240 241 484 CONECT 240 485 486 487 CONECT 241 242 488 489 CONECT 242 490 491 492 END SMILES for HMDB0247007 (beta-Endorphin (1-31))CCC(C)C(NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C(CCCCN)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCC(O)=O)NC(=O)C(CO)NC(=O)C(NC(=O)C(CCSC)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)C(C)O)C(C)C)C(C)O)C(=O)NC(C(C)CC)C(=O)NC(CCCCN)C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(CC1=CN=CN1)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCC(N)=O)C(O)=O INCHI for HMDB0247007 (beta-Endorphin (1-31))InChI=1S/C155H250N42O44S/c1-17-82(9)123(150(235)182-99(44-29-34-61-160)134(219)186-109(70-116(164)206)139(224)171-84(11)128(213)183-108(69-92-72-166-78-170-92)144(229)178-96(41-26-31-58-157)132(217)175-95(40-25-30-57-156)131(216)169-75-120(210)173-103(155(240)241)51-54-115(163)205)193-151(236)124(83(10)18-2)192-129(214)85(12)172-140(225)110(71-117(165)207)185-133(218)97(42-27-32-59-158)177-143(228)107(68-90-38-23-20-24-39-90)184-141(226)104(64-79(3)4)188-152(237)126(87(14)201)195-149(234)122(81(7)8)191-145(230)105(65-80(5)6)187-148(233)113-45-35-62-197(113)154(239)127(88(15)202)196-137(222)100(50-53-114(162)204)179-146(231)111(76-198)189-135(220)98(43-28-33-60-159)176-136(221)101(52-55-121(211)212)180-147(232)112(77-199)190-153(238)125(86(13)200)194-138(223)102(56-63-242-16)181-142(227)106(67-89-36-21-19-22-37-89)174-119(209)74-167-118(208)73-168-130(215)94(161)66-91-46-48-93(203)49-47-91/h19-24,36-39,46-49,72,78-88,94-113,122-127,198-203H,17-18,25-35,40-45,50-71,73-77,156-161H2,1-16H3,(H2,162,204)(H2,163,205)(H2,164,206)(H2,165,207)(H,166,170)(H,167,208)(H,168,215)(H,169,216)(H,171,224)(H,172,225)(H,173,210)(H,174,209)(H,175,217)(H,176,221)(H,177,228)(H,178,229)(H,179,231)(H,180,232)(H,181,227)(H,182,235)(H,183,213)(H,184,226)(H,185,218)(H,186,219)(H,187,233)(H,188,237)(H,189,220)(H,190,238)(H,191,230)(H,192,214)(H,193,236)(H,194,223)(H,195,234)(H,196,222)(H,211,212)(H,240,241) 3D Structure for HMDB0247007 (beta-Endorphin (1-31)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C155H250N42O44S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 3438.02 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 3435.833680672 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[2-(6-amino-2-{6-amino-2-[2-(2-{2-[6-amino-2-(2-{2-[2-(2-{6-amino-2-[2-(2-{2-[2-(2-{[1-(2-{2-[2-(6-amino-2-{2-[2-(2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-(methylsulfanyl)butanamido}-3-hydroxybutanamido)-3-hydroxypropanamido]-4-carboxybutanamido}hexanamido)-3-hydroxypropanamido]-4-carbamoylbutanamido}-3-hydroxybutanoyl)pyrrolidin-2-yl]formamido}-4-methylpentanamido)-3-methylbutanamido]-3-hydroxybutanamido}-4-methylpentanamido)-3-phenylpropanamido]hexanamido}-3-carbamoylpropanamido)propanamido]-3-methylpentanamido}-3-methylpentanamido)hexanamido]-3-carbamoylpropanamido}propanamido)-3-(1H-imidazol-5-yl)propanamido]hexanamido}hexanamido)acetamido]-4-carbamoylbutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-[2-(6-amino-2-{6-amino-2-[2-(2-{2-[6-amino-2-(2-{2-[2-(2-{6-amino-2-[2-(2-{2-[2-(2-{[1-(2-{2-[2-(6-amino-2-{2-[2-(2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-(methylsulfanyl)butanamido}-3-hydroxybutanamido)-3-hydroxypropanamido]-4-carboxybutanamido}hexanamido)-3-hydroxypropanamido]-4-carbamoylbutanamido}-3-hydroxybutanoyl)pyrrolidin-2-yl]formamido}-4-methylpentanamido)-3-methylbutanamido]-3-hydroxybutanamido}-4-methylpentanamido)-3-phenylpropanamido]hexanamido}-3-carbamoylpropanamido)propanamido]-3-methylpentanamido}-3-methylpentanamido)hexanamido]-3-carbamoylpropanamido}propanamido)-3-(3H-imidazol-4-yl)propanamido]hexanamido}hexanamido)acetamido]-4-carbamoylbutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)C(NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C(CCCCN)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCC(O)=O)NC(=O)C(CO)NC(=O)C(NC(=O)C(CCSC)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(N)CC1=CC=C(O)C=C1)C(C)O)C(C)O)C(C)C)C(C)O)C(=O)NC(C(C)CC)C(=O)NC(CCCCN)C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(CC1=CN=CN1)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCC(N)=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C155H250N42O44S/c1-17-82(9)123(150(235)182-99(44-29-34-61-160)134(219)186-109(70-116(164)206)139(224)171-84(11)128(213)183-108(69-92-72-166-78-170-92)144(229)178-96(41-26-31-58-157)132(217)175-95(40-25-30-57-156)131(216)169-75-120(210)173-103(155(240)241)51-54-115(163)205)193-151(236)124(83(10)18-2)192-129(214)85(12)172-140(225)110(71-117(165)207)185-133(218)97(42-27-32-59-158)177-143(228)107(68-90-38-23-20-24-39-90)184-141(226)104(64-79(3)4)188-152(237)126(87(14)201)195-149(234)122(81(7)8)191-145(230)105(65-80(5)6)187-148(233)113-45-35-62-197(113)154(239)127(88(15)202)196-137(222)100(50-53-114(162)204)179-146(231)111(76-198)189-135(220)98(43-28-33-60-159)176-136(221)101(52-55-121(211)212)180-147(232)112(77-199)190-153(238)125(86(13)200)194-138(223)102(56-63-242-16)181-142(227)106(67-89-36-21-19-22-37-89)174-119(209)74-167-118(208)73-168-130(215)94(161)66-91-46-48-93(203)49-47-91/h19-24,36-39,46-49,72,78-88,94-113,122-127,198-203H,17-18,25-35,40-45,50-71,73-77,156-161H2,1-16H3,(H2,162,204)(H2,163,205)(H2,164,206)(H2,165,207)(H,166,170)(H,167,208)(H,168,215)(H,169,216)(H,171,224)(H,172,225)(H,173,210)(H,174,209)(H,175,217)(H,176,221)(H,177,228)(H,178,229)(H,179,231)(H,180,232)(H,181,227)(H,182,235)(H,183,213)(H,184,226)(H,185,218)(H,186,219)(H,187,233)(H,188,237)(H,189,220)(H,190,238)(H,191,230)(H,192,214)(H,193,236)(H,194,223)(H,195,234)(H,196,222)(H,211,212)(H,240,241) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HQALISCIMNBRAE-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic Polymers | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations |
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| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 15161516 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 20547048 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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