Showing NP-Card for CSTI IV (NP0085570)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-29 06:04:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-29 06:04:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0085570 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | CSTI IV | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | CSTI IV is found in Cucumis sativus . Based on a literature review very few articles have been published on (4S)-4-{[(2S)-2-{[(2R)-2-{[(2S)-2-{[(2R)-2-{[2-({[(2S)-1-[(2S)-2-{[(2R)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-6-amino-2-{[(2R)-2-{[(2S)-6-amino-2-{[(2S)-2-{[(2S)-2-{[(2S,3S)-2-{[(2S)-2-({[(2S)-1-[(2R)-2-{[(2R)-2-{[(2S)-2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-3-sulfanylpropanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-5-carbamimidamido-1-hydroxypentylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxyhexylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-1-hydroxyhexylidene]amino}-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-3-carboxy-1-hydroxypropylidene]amino}-1,3-dihydroxypropylidene]amino}-3-carboxy-1-hydroxypropylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-4-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxyethylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-4-{[(1S)-1-{[(1S,2S)-1-{[(1R)-3-carboxy-1-{[(1S)-1-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-sulfanylethyl]-C-hydroxycarbonimidoyl}-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}propyl]-C-hydroxycarbonimidoyl}-2-methylbutyl]-C-hydroxycarbonimidoyl}-2-(1H-imidazol-5-yl)ethyl]-C-hydroxycarbonimidoyl}butanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0085570 (CSTI IV)Mrv1652304292208042D 231235 0 0 1 0 999 V2000 45.3531 14.2930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.5806 14.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.4450 13.1897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 45.0820 12.6655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44.9465 11.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.5834 11.3274 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 45.4479 10.5136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46.0849 9.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.9493 9.1755 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 45.1768 8.8860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46.5863 8.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.4507 7.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.0877 7.3132 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 46.9522 6.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.8574 10.2788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46.3560 11.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.9930 11.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.7655 11.3821 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 48.4025 10.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.1739 11.5622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.6725 12.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.0355 13.4245 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 43.9436 14.5278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43.1450 14.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.7012 15.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.2255 15.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.9933 15.3513 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 44.6888 15.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.4209 15.4147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46.1163 15.8585 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 46.0797 16.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.3477 17.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.3111 17.8873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.5790 18.2677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44.5424 19.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.8103 19.4723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 45.2379 19.5357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46.8484 15.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.5439 15.9219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.2760 15.5415 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 48.3126 14.7173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 49.0446 14.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.6171 14.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.6537 13.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.9714 15.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.7035 15.6049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 50.3990 16.0487 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 50.3624 16.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.0578 17.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.7899 16.9363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.0212 18.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.1310 15.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.8265 16.1121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 52.5586 15.7317 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 52.5952 14.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.3272 14.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.3638 13.7029 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 54.0959 13.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.2540 16.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.9861 15.7951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 54.6816 16.2389 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 54.6450 17.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.3404 17.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.3038 18.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.9993 18.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.9627 19.5991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 55.4136 15.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.1091 16.3023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 56.8412 15.9219 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 56.8778 15.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.6098 14.7173 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 57.5366 16.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.2687 15.9853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 58.9642 16.4291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 58.9276 17.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.6230 17.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.5864 18.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.2819 18.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.2453 19.7893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 59.6962 16.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.3917 16.4925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 61.1238 16.1121 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 61.1604 15.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.8924 14.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.6305 15.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 63.2092 14.6882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 62.8288 13.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.0150 14.0917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 61.8192 16.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.5513 16.1755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 63.2468 16.6193 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 63.2102 17.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 63.9056 17.8873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.6377 17.5069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 63.8690 18.7115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 63.9788 16.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.6743 16.6827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 65.4064 16.3023 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 65.4430 15.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 66.1750 15.0977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 66.1018 16.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 66.8339 16.3657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 67.5294 16.8095 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 67.4928 17.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 68.1882 18.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 68.9203 17.6971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 68.1516 18.9017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 68.2614 16.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 68.9569 16.8729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 69.6890 16.4925 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 69.7256 15.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 70.4576 15.2879 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 70.3844 16.9363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 71.1165 16.5559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 71.8120 16.9997 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 71.7754 17.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 72.4708 18.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 73.2867 18.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 72.4342 19.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 72.5440 16.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 73.2395 17.0631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 74.0073 16.7613 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 74.2145 15.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 75.0097 15.7429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 75.2168 14.9443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 76.0120 14.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 76.2191 13.9259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 77.0143 13.7060 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 77.6023 14.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 78.3975 14.0648 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 77.2215 12.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 78.0166 12.6875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 78.2238 11.8890 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 77.6358 11.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 77.8429 10.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 76.8406 11.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 79.0189 11.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 79.2261 10.8705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 80.0213 10.6506 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 80.6093 11.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 81.4044 11.0095 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 80.2284 9.8521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 81.0236 9.6322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 81.2307 8.8336 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 80.6427 8.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 80.8499 7.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 81.6451 7.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 80.2619 6.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 82.0259 8.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 82.2331 7.8152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 83.0282 7.5953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 83.6162 8.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 84.4114 7.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 84.9994 8.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 85.7945 8.3129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 84.7922 9.3314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 83.2354 6.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 84.0306 6.5769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 84.2377 5.7783 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 83.6497 5.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 83.8569 4.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 84.6247 4.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 84.5749 3.2758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 83.7764 3.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 83.3326 3.7641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 85.0329 5.5584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 85.2400 4.7599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 86.0352 4.5400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 86.6232 5.1187 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 86.4160 5.9172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 87.4184 4.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 88.0064 5.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 86.2424 3.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 87.0375 3.5215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 87.2447 2.7230 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 86.6567 2.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 86.8638 1.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 86.2758 0.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 86.4830 -0.0315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 85.4807 0.9869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 88.0398 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 88.2470 1.7045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 89.0422 1.4847 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 89.2493 0.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 88.6613 0.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 88.8685 -0.6912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 88.2805 -1.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 87.4853 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 86.8973 -1.6287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 87.2782 -0.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 87.8662 0.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 89.6302 2.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 89.4230 2.8619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 90.0110 3.4406 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 90.8062 3.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 91.3942 3.7994 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 89.8038 4.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 90.3918 4.8179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 90.1847 5.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 90.7727 6.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 90.5655 6.9937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 91.5678 5.9753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 89.0087 4.4591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 90.4253 1.8435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 88.6278 3.0818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 85.6544 3.1627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 85.6209 6.1371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 82.6474 6.2181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 82.6139 9.1925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 79.6404 9.2734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 79.6069 12.2478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 76.6335 12.3287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 76.6000 15.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 73.6265 15.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 74.5316 17.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 74.0878 18.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 73.2893 17.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 72.5806 15.7951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 70.3478 17.7605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 68.2980 15.6049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 66.0652 17.5703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 64.0154 15.4147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 61.7826 17.3801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 59.7328 15.2245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 57.5000 17.1899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 55.4502 15.0343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.2174 16.9997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.1676 14.8441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.9348 16.8095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46.8850 14.6539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.6522 16.6193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 1 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 1 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 6 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 8 15 2 0 0 0 0 6 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 5 20 2 0 0 0 0 3 21 1 0 0 0 0 21 22 1 0 0 0 0 2 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 27 1 0 0 0 0 27 28 1 1 0 0 0 28 29 1 0 0 0 0 30 29 1 1 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 30 38 1 0 0 0 0 38 39 1 0 0 0 0 40 39 1 6 0 0 0 40 41 1 0 0 0 0 41 42 1 1 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 40 45 1 0 0 0 0 45 46 1 0 0 0 0 47 46 1 1 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 47 52 1 0 0 0 0 52 53 1 0 0 0 0 54 53 1 6 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 54 59 1 0 0 0 0 59 60 1 0 0 0 0 61 60 1 1 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 61 67 1 0 0 0 0 67 68 1 0 0 0 0 69 68 1 6 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 69 72 1 0 0 0 0 72 73 1 0 0 0 0 74 73 1 1 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 74 80 1 0 0 0 0 80 81 1 0 0 0 0 82 81 1 6 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 2 0 0 0 0 85 86 1 0 0 0 0 86 87 2 0 0 0 0 87 88 1 0 0 0 0 84 88 1 0 0 0 0 82 89 1 0 0 0 0 89 90 1 0 0 0 0 91 90 1 1 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 93 95 2 0 0 0 0 91 96 1 0 0 0 0 96 97 1 0 0 0 0 98 97 1 6 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 98101 1 0 0 0 0 101102 1 0 0 0 0 103102 1 1 0 0 0 103104 1 0 0 0 0 104105 1 0 0 0 0 105106 1 0 0 0 0 105107 2 0 0 0 0 103108 1 0 0 0 0 108109 1 0 0 0 0 110109 1 6 0 0 0 110111 1 0 0 0 0 111112 1 0 0 0 0 110113 1 0 0 0 0 113114 1 0 0 0 0 115114 1 1 0 0 0 115116 1 0 0 0 0 116117 1 0 0 0 0 117118 1 0 0 0 0 117119 1 0 0 0 0 115120 1 0 0 0 0 120121 1 0 0 0 0 121122 1 0 0 0 0 122123 1 1 0 0 0 123124 1 0 0 0 0 124125 1 0 0 0 0 125126 1 0 0 0 0 126127 1 0 0 0 0 128127 1 1 0 0 0 128129 1 0 0 0 0 129130 1 0 0 0 0 128131 1 0 0 0 0 131132 1 0 0 0 0 133132 1 6 0 0 0 133134 1 0 0 0 0 134135 1 0 0 0 0 134136 1 0 0 0 0 133137 1 0 0 0 0 137138 1 0 0 0 0 139138 1 1 0 0 0 139140 1 0 0 0 0 140141 1 0 0 0 0 139142 1 0 0 0 0 142143 1 0 0 0 0 144143 1 6 0 0 0 144145 1 0 0 0 0 145146 1 0 0 0 0 146147 1 0 0 0 0 146148 1 0 0 0 0 144149 1 0 0 0 0 149150 1 0 0 0 0 151150 1 1 0 0 0 151152 1 0 0 0 0 152153 1 0 0 0 0 153154 1 0 0 0 0 154155 1 0 0 0 0 154156 2 0 0 0 0 151157 1 0 0 0 0 157158 1 0 0 0 0 159158 1 6 0 0 0 159160 1 0 0 0 0 160161 1 0 0 0 0 161162 2 0 0 0 0 162163 1 0 0 0 0 163164 2 0 0 0 0 164165 1 0 0 0 0 161165 1 0 0 0 0 159166 1 0 0 0 0 166167 1 0 0 0 0 168167 1 1 0 0 0 168169 1 0 0 0 0 169170 1 1 0 0 0 169171 1 0 0 0 0 171172 1 0 0 0 0 168173 1 0 0 0 0 173174 1 0 0 0 0 175174 1 1 0 0 0 175176 1 0 0 0 0 176177 1 0 0 0 0 177178 1 0 0 0 0 178179 1 0 0 0 0 178180 2 0 0 0 0 175181 1 0 0 0 0 181182 1 0 0 0 0 183182 1 6 0 0 0 183184 1 0 0 0 0 184185 1 0 0 0 0 185186 2 0 0 0 0 186187 1 0 0 0 0 187188 2 0 0 0 0 188189 1 0 0 0 0 188190 1 0 0 0 0 190191 2 0 0 0 0 185191 1 0 0 0 0 183192 1 0 0 0 0 192193 1 0 0 0 0 194193 1 6 0 0 0 194195 1 0 0 0 0 195196 1 0 0 0 0 194197 1 0 0 0 0 197198 1 0 0 0 0 198199 1 0 0 0 0 199200 1 0 0 0 0 200201 1 0 0 0 0 200202 2 0 0 0 0 197203 2 0 0 0 0 192204 2 0 0 0 0 181205 2 0 0 0 0 173206 2 0 0 0 0 166207 2 0 0 0 0 157208 2 0 0 0 0 149209 2 0 0 0 0 142210 2 0 0 0 0 137211 2 0 0 0 0 131212 2 0 0 0 0 126213 2 0 0 0 0 123214 2 0 0 0 0 122215 1 0 0 0 0 215216 1 0 0 0 0 216217 1 0 0 0 0 121217 1 0 0 0 0 120218 2 0 0 0 0 113219 2 0 0 0 0 108220 2 0 0 0 0 101221 2 0 0 0 0 96222 2 0 0 0 0 89223 2 0 0 0 0 80224 2 0 0 0 0 72225 2 0 0 0 0 67226 2 0 0 0 0 59227 2 0 0 0 0 52228 2 0 0 0 0 45229 2 0 0 0 0 38230 2 0 0 0 0 28231 2 0 0 0 0 M END 3D SDF for NP0085570 (CSTI IV)
Mrv1652304292208042D
231235 0 0 1 0 999 V2000
45.3531 14.2930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44.5806 14.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.4450 13.1897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
45.0820 12.6655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44.9465 11.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.5834 11.3274 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
45.4479 10.5136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46.0849 9.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.9493 9.1755 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
45.1768 8.8860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46.5863 8.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46.4507 7.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.0877 7.3132 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
46.9522 6.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46.8574 10.2788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46.3560 11.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46.9930 11.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.7655 11.3821 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
48.4025 10.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.1739 11.5622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43.6725 12.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.0355 13.4245 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
43.9436 14.5278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43.1450 14.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.7012 15.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.2255 15.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.9933 15.3513 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
44.6888 15.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.4209 15.4147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46.1163 15.8585 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
46.0797 16.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.3477 17.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.3111 17.8873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.5790 18.2677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44.5424 19.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.8103 19.4723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45.2379 19.5357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46.8484 15.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.5439 15.9219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48.2760 15.5415 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
48.3126 14.7173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
49.0446 14.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.6171 14.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.6537 13.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48.9714 15.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49.7035 15.6049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50.3990 16.0487 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
50.3624 16.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51.0578 17.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51.7899 16.9363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51.0212 18.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51.1310 15.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51.8265 16.1121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52.5586 15.7317 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
52.5952 14.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53.3272 14.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53.3638 13.7029 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
54.0959 13.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53.2540 16.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53.9861 15.7951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54.6816 16.2389 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
54.6450 17.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55.3404 17.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55.3038 18.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55.9993 18.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55.9627 19.5991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55.4136 15.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56.1091 16.3023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56.8412 15.9219 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
56.8778 15.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57.6098 14.7173 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
57.5366 16.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58.2687 15.9853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58.9642 16.4291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
58.9276 17.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59.6230 17.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59.5864 18.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60.2819 18.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60.2453 19.7893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59.6962 16.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60.3917 16.4925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
61.1238 16.1121 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
61.1604 15.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61.8924 14.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62.6305 15.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63.2092 14.6882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62.8288 13.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62.0150 14.0917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
61.8192 16.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62.5513 16.1755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63.2468 16.6193 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
63.2102 17.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63.9056 17.8873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
64.6377 17.5069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
63.8690 18.7115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
63.9788 16.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
64.6743 16.6827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65.4064 16.3023 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
65.4430 15.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66.1750 15.0977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
66.1018 16.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66.8339 16.3657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67.5294 16.8095 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
67.4928 17.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68.1882 18.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68.9203 17.6971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68.1516 18.9017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68.2614 16.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68.9569 16.8729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69.6890 16.4925 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
69.7256 15.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70.4576 15.2879 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
70.3844 16.9363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71.1165 16.5559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71.8120 16.9997 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
71.7754 17.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72.4708 18.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73.2867 18.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72.4342 19.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72.5440 16.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73.2395 17.0631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74.0073 16.7613 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
74.2145 15.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75.0097 15.7429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75.2168 14.9443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76.0120 14.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76.2191 13.9259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77.0143 13.7060 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
77.6023 14.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
78.3975 14.0648 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
77.2215 12.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
78.0166 12.6875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
78.2238 11.8890 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
77.6358 11.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77.8429 10.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76.8406 11.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
79.0189 11.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
79.2261 10.8705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
80.0213 10.6506 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
80.6093 11.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
81.4044 11.0095 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
80.2284 9.8521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
81.0236 9.6322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
81.2307 8.8336 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
80.6427 8.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
80.8499 7.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
81.6451 7.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
80.2619 6.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
82.0259 8.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
82.2331 7.8152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
83.0282 7.5953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
83.6162 8.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
84.4114 7.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
84.9994 8.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
85.7945 8.3129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
84.7922 9.3314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
83.2354 6.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
84.0306 6.5769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
84.2377 5.7783 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
83.6497 5.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
83.8569 4.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
84.6247 4.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
84.5749 3.2758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
83.7764 3.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
83.3326 3.7641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
85.0329 5.5584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
85.2400 4.7599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
86.0352 4.5400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
86.6232 5.1187 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
86.4160 5.9172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
87.4184 4.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
88.0064 5.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
86.2424 3.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
87.0375 3.5215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
87.2447 2.7230 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
86.6567 2.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
86.8638 1.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
86.2758 0.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
86.4830 -0.0315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
85.4807 0.9869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
88.0398 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
88.2470 1.7045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
89.0422 1.4847 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
89.2493 0.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
88.6613 0.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
88.8685 -0.6912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
88.2805 -1.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
87.4853 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
86.8973 -1.6287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
87.2782 -0.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
87.8662 0.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
89.6302 2.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
89.4230 2.8619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
90.0110 3.4406 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
90.8062 3.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
91.3942 3.7994 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
89.8038 4.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
90.3918 4.8179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
90.1847 5.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
90.7727 6.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
90.5655 6.9937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
91.5678 5.9753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
89.0087 4.4591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
90.4253 1.8435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
88.6278 3.0818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
85.6544 3.1627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
85.6209 6.1371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
82.6474 6.2181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
82.6139 9.1925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
79.6404 9.2734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
79.6069 12.2478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
76.6335 12.3287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
76.6000 15.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73.6265 15.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74.5316 17.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74.0878 18.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73.2893 17.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72.5806 15.7951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70.3478 17.7605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68.2980 15.6049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
66.0652 17.5703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
64.0154 15.4147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
61.7826 17.3801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59.7328 15.2245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57.5000 17.1899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55.4502 15.0343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53.2174 16.9997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51.1676 14.8441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48.9348 16.8095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46.8850 14.6539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44.6522 16.6193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 1 1 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 1 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 6 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
8 15 2 0 0 0 0
6 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
5 20 2 0 0 0 0
3 21 1 0 0 0 0
21 22 1 0 0 0 0
2 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
23 27 1 0 0 0 0
27 28 1 1 0 0 0
28 29 1 0 0 0 0
30 29 1 1 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 2 0 0 0 0
30 38 1 0 0 0 0
38 39 1 0 0 0 0
40 39 1 6 0 0 0
40 41 1 0 0 0 0
41 42 1 1 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
40 45 1 0 0 0 0
45 46 1 0 0 0 0
47 46 1 1 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
47 52 1 0 0 0 0
52 53 1 0 0 0 0
54 53 1 6 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
54 59 1 0 0 0 0
59 60 1 0 0 0 0
61 60 1 1 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
61 67 1 0 0 0 0
67 68 1 0 0 0 0
69 68 1 6 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
69 72 1 0 0 0 0
72 73 1 0 0 0 0
74 73 1 1 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
74 80 1 0 0 0 0
80 81 1 0 0 0 0
82 81 1 6 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 2 0 0 0 0
85 86 1 0 0 0 0
86 87 2 0 0 0 0
87 88 1 0 0 0 0
84 88 1 0 0 0 0
82 89 1 0 0 0 0
89 90 1 0 0 0 0
91 90 1 1 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
93 95 2 0 0 0 0
91 96 1 0 0 0 0
96 97 1 0 0 0 0
98 97 1 6 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
98101 1 0 0 0 0
101102 1 0 0 0 0
103102 1 1 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
105106 1 0 0 0 0
105107 2 0 0 0 0
103108 1 0 0 0 0
108109 1 0 0 0 0
110109 1 6 0 0 0
110111 1 0 0 0 0
111112 1 0 0 0 0
110113 1 0 0 0 0
113114 1 0 0 0 0
115114 1 1 0 0 0
115116 1 0 0 0 0
116117 1 0 0 0 0
117118 1 0 0 0 0
117119 1 0 0 0 0
115120 1 0 0 0 0
120121 1 0 0 0 0
121122 1 0 0 0 0
122123 1 1 0 0 0
123124 1 0 0 0 0
124125 1 0 0 0 0
125126 1 0 0 0 0
126127 1 0 0 0 0
128127 1 1 0 0 0
128129 1 0 0 0 0
129130 1 0 0 0 0
128131 1 0 0 0 0
131132 1 0 0 0 0
133132 1 6 0 0 0
133134 1 0 0 0 0
134135 1 0 0 0 0
134136 1 0 0 0 0
133137 1 0 0 0 0
137138 1 0 0 0 0
139138 1 1 0 0 0
139140 1 0 0 0 0
140141 1 0 0 0 0
139142 1 0 0 0 0
142143 1 0 0 0 0
144143 1 6 0 0 0
144145 1 0 0 0 0
145146 1 0 0 0 0
146147 1 0 0 0 0
146148 1 0 0 0 0
144149 1 0 0 0 0
149150 1 0 0 0 0
151150 1 1 0 0 0
151152 1 0 0 0 0
152153 1 0 0 0 0
153154 1 0 0 0 0
154155 1 0 0 0 0
154156 2 0 0 0 0
151157 1 0 0 0 0
157158 1 0 0 0 0
159158 1 6 0 0 0
159160 1 0 0 0 0
160161 1 0 0 0 0
161162 2 0 0 0 0
162163 1 0 0 0 0
163164 2 0 0 0 0
164165 1 0 0 0 0
161165 1 0 0 0 0
159166 1 0 0 0 0
166167 1 0 0 0 0
168167 1 1 0 0 0
168169 1 0 0 0 0
169170 1 1 0 0 0
169171 1 0 0 0 0
171172 1 0 0 0 0
168173 1 0 0 0 0
173174 1 0 0 0 0
175174 1 1 0 0 0
175176 1 0 0 0 0
176177 1 0 0 0 0
177178 1 0 0 0 0
178179 1 0 0 0 0
178180 2 0 0 0 0
175181 1 0 0 0 0
181182 1 0 0 0 0
183182 1 6 0 0 0
183184 1 0 0 0 0
184185 1 0 0 0 0
185186 2 0 0 0 0
186187 1 0 0 0 0
187188 2 0 0 0 0
188189 1 0 0 0 0
188190 1 0 0 0 0
190191 2 0 0 0 0
185191 1 0 0 0 0
183192 1 0 0 0 0
192193 1 0 0 0 0
194193 1 6 0 0 0
194195 1 0 0 0 0
195196 1 0 0 0 0
194197 1 0 0 0 0
197198 1 0 0 0 0
198199 1 0 0 0 0
199200 1 0 0 0 0
200201 1 0 0 0 0
200202 2 0 0 0 0
197203 2 0 0 0 0
192204 2 0 0 0 0
181205 2 0 0 0 0
173206 2 0 0 0 0
166207 2 0 0 0 0
157208 2 0 0 0 0
149209 2 0 0 0 0
142210 2 0 0 0 0
137211 2 0 0 0 0
131212 2 0 0 0 0
126213 2 0 0 0 0
123214 2 0 0 0 0
122215 1 0 0 0 0
215216 1 0 0 0 0
216217 1 0 0 0 0
121217 1 0 0 0 0
120218 2 0 0 0 0
113219 2 0 0 0 0
108220 2 0 0 0 0
101221 2 0 0 0 0
96222 2 0 0 0 0
89223 2 0 0 0 0
80224 2 0 0 0 0
72225 2 0 0 0 0
67226 2 0 0 0 0
59227 2 0 0 0 0
52228 2 0 0 0 0
45229 2 0 0 0 0
38230 2 0 0 0 0
28231 2 0 0 0 0
M END
> <DATABASE_ID>
NP0085570
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)CCSC)[C@@H](C)CC)C(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CS)C(=O)NCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C142H231N39O41S9/c1-16-74(11)112(138(219)162-85(35-37-107(187)188)119(200)164-90(52-76-30-32-79(183)33-31-76)125(206)172-97(62-223)115(196)152-60-110(193)194)179-129(210)92(54-78-58-149-69-154-78)166-118(199)84(34-36-106(185)186)159-123(204)88(49-70(3)4)163-132(213)101(66-227)175-137(218)111(73(9)10)177-134(215)98(63-224)155-105(184)59-151-135(216)103-28-23-44-180(103)140(221)95(51-72(7)8)170-133(214)100(65-226)174-128(209)94(56-109(191)192)168-130(211)96(61-182)171-127(208)93(55-108(189)190)167-126(207)91(53-77-57-148-68-153-77)165-116(197)81(25-18-20-41-143)158-131(212)99(64-225)173-117(198)82(26-19-21-42-144)157-120(201)87(40-48-231-15)160-124(205)89(50-71(5)6)169-139(220)113(75(12)17-2)178-122(203)83(27-22-43-150-142(146)147)161-136(217)104-29-24-45-181(104)141(222)102(67-228)176-121(202)86(39-47-230-14)156-114(195)80(145)38-46-229-13/h30-33,57-58,68-75,80-104,111-113,182-183,223-228H,16-29,34-56,59-67,143-145H2,1-15H3,(H,148,153)(H,149,154)(H,151,216)(H,152,196)(H,155,184)(H,156,195)(H,157,201)(H,158,212)(H,159,204)(H,160,205)(H,161,217)(H,162,219)(H,163,213)(H,164,200)(H,165,197)(H,166,199)(H,167,207)(H,168,211)(H,169,220)(H,170,214)(H,171,208)(H,172,206)(H,173,198)(H,174,209)(H,175,218)(H,176,202)(H,177,215)(H,178,203)(H,179,210)(H,185,186)(H,187,188)(H,189,190)(H,191,192)(H,193,194)(H4,146,147,150)/t74-,75-,80-,81-,82-,83-,84-,85+,86+,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,111-,112-,113-/m0/s1
> <INCHI_KEY>
KJOUANCBXVMQML-NXDITYDZSA-N
> <FORMULA>
C142H231N39O41S9
> <MOLECULAR_WEIGHT>
3429.18
> <EXACT_MASS>
3426.46760858
> <JCHEM_ACCEPTOR_COUNT>
49
> <JCHEM_ATOM_COUNT>
462
> <JCHEM_AVERAGE_POLARIZABILITY>
350.64963939206336
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
48
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4S)-4-[(2S)-2-[(2R)-2-[(2S)-2-[(2R)-2-(2-{[(2S)-1-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2R)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-{[(2S)-1-[(2R)-2-[(2R)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-4-(methylsulfanyl)butanamido]-3-sulfanylpropanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido]-3-methylpentanamido]-4-methylpentanamido]-4-(methylsulfanyl)butanamido]hexanamido]-3-sulfanylpropanamido]hexanamido]-3-(1H-imidazol-5-yl)propanamido]-3-carboxypropanamido]-3-hydroxypropanamido]-3-carboxypropanamido]-3-sulfanylpropanamido]-4-methylpentanoyl]pyrrolidin-2-yl]formamido}acetamido)-3-sulfanylpropanamido]-3-methylbutanamido]-3-sulfanylpropanamido]-4-methylpentanamido]-4-{[(1S)-1-{[(1S,2S)-1-{[(1R)-3-carboxy-1-{[(1S)-1-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-sulfanylethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}propyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}butanoic acid
> <ALOGPS_LOGP>
-0.43
> <JCHEM_LOGP>
-18.360883101883843
> <ALOGPS_LOGS>
-5.54
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
3.133791802854589
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.731267553042095
> <JCHEM_PKA_STRONGEST_BASIC>
11.883369130284803
> <JCHEM_POLAR_SURFACE_AREA>
1250.5999999999995
> <JCHEM_REFRACTIVITY>
868.3146000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
112
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.87e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-[(2S)-2-[(2R)-2-[(2S)-2-[(2R)-2-(2-{[(2S)-1-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2R)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-{[(2S)-1-[(2R)-2-[(2R)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-4-(methylsulfanyl)butanamido]-3-sulfanylpropanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido]-3-methylpentanamido]-4-methylpentanamido]-4-(methylsulfanyl)butanamido]hexanamido]-3-sulfanylpropanamido]hexanamido]-3-(3H-imidazol-4-yl)propanamido]-3-carboxypropanamido]-3-hydroxypropanamido]-3-carboxypropanamido]-3-sulfanylpropanamido]-4-methylpentanoyl]pyrrolidin-2-yl]formamido}acetamido)-3-sulfanylpropanamido]-3-methylbutanamido]-3-sulfanylpropanamido]-4-methylpentanamido]-4-{[(1S)-1-{[(1S,2S)-1-{[(1R)-3-carboxy-1-{[(1S)-1-{[(1R)-1-(carboxymethylcarbamoyl)-2-sulfanylethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}propyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-(3H-imidazol-4-yl)ethyl]carbamoyl}butanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0085570 (CSTI IV)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-APR-22 0 HETATM 1 O UNK 0 84.659 26.680 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 83.217 26.140 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 82.964 24.621 0.000 0.00 0.00 C+0 HETATM 4 N UNK 0 84.153 23.642 0.000 0.00 0.00 N+0 HETATM 5 C UNK 0 83.900 22.123 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 85.089 21.144 0.000 0.00 0.00 C+0 HETATM 7 N UNK 0 84.836 19.625 0.000 0.00 0.00 N+0 HETATM 8 C UNK 0 86.025 18.647 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 85.772 17.128 0.000 0.00 0.00 C+0 HETATM 10 N UNK 0 84.330 16.587 0.000 0.00 0.00 N+0 HETATM 11 C UNK 0 86.961 16.149 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 86.708 14.630 0.000 0.00 0.00 C+0 HETATM 13 S UNK 0 87.897 13.651 0.000 0.00 0.00 S+0 HETATM 14 C UNK 0 87.644 12.132 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 87.467 19.187 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 86.531 21.685 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 87.720 20.706 0.000 0.00 0.00 C+0 HETATM 18 S UNK 0 89.162 21.247 0.000 0.00 0.00 S+0 HETATM 19 C UNK 0 90.351 20.268 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 82.458 21.583 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 81.522 24.080 0.000 0.00 0.00 C+0 HETATM 22 S UNK 0 80.333 25.059 0.000 0.00 0.00 S+0 HETATM 23 N UNK 0 82.028 27.119 0.000 0.00 0.00 N+0 HETATM 24 C UNK 0 80.537 26.732 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 79.709 28.030 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 80.688 29.219 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 82.121 28.656 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 83.419 29.484 0.000 0.00 0.00 C+0 HETATM 29 N UNK 0 84.786 28.774 0.000 0.00 0.00 N+0 HETATM 30 C UNK 0 86.084 29.603 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 86.016 31.141 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 84.649 31.851 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 84.581 33.390 0.000 0.00 0.00 C+0 HETATM 34 N UNK 0 83.214 34.100 0.000 0.00 0.00 N+0 HETATM 35 C UNK 0 83.146 35.638 0.000 0.00 0.00 C+0 HETATM 36 N UNK 0 81.779 36.348 0.000 0.00 0.00 N+0 HETATM 37 N UNK 0 84.444 36.467 0.000 0.00 0.00 N+0 HETATM 38 C UNK 0 87.450 28.892 0.000 0.00 0.00 C+0 HETATM 39 N UNK 0 88.749 29.721 0.000 0.00 0.00 N+0 HETATM 40 C UNK 0 90.115 29.011 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 90.183 27.472 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 91.550 26.762 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 88.885 26.644 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 88.954 25.105 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 91.413 29.839 0.000 0.00 0.00 C+0 HETATM 46 N UNK 0 92.780 29.129 0.000 0.00 0.00 N+0 HETATM 47 C UNK 0 94.078 29.958 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 94.010 31.496 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 95.308 32.324 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 96.674 31.614 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 95.240 33.863 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 95.445 29.248 0.000 0.00 0.00 C+0 HETATM 53 N UNK 0 96.743 30.076 0.000 0.00 0.00 N+0 HETATM 54 C UNK 0 98.109 29.366 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 98.178 27.827 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 99.544 27.117 0.000 0.00 0.00 C+0 HETATM 57 S UNK 0 99.612 25.579 0.000 0.00 0.00 S+0 HETATM 58 C UNK 0 100.979 24.869 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 99.408 30.194 0.000 0.00 0.00 C+0 HETATM 60 N UNK 0 100.774 29.484 0.000 0.00 0.00 N+0 HETATM 61 C UNK 0 102.072 30.313 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 102.004 31.851 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 103.302 32.680 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 103.234 34.218 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 104.532 35.046 0.000 0.00 0.00 C+0 HETATM 66 N UNK 0 104.464 36.585 0.000 0.00 0.00 N+0 HETATM 67 C UNK 0 103.439 29.603 0.000 0.00 0.00 C+0 HETATM 68 N UNK 0 104.737 30.431 0.000 0.00 0.00 N+0 HETATM 69 C UNK 0 106.104 29.721 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 106.172 28.182 0.000 0.00 0.00 C+0 HETATM 71 S UNK 0 107.538 27.472 0.000 0.00 0.00 S+0 HETATM 72 C UNK 0 107.402 30.549 0.000 0.00 0.00 C+0 HETATM 73 N UNK 0 108.768 29.839 0.000 0.00 0.00 N+0 HETATM 74 C UNK 0 110.066 30.668 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 109.998 32.206 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 111.296 33.035 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 111.228 34.573 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 112.526 35.401 0.000 0.00 0.00 C+0 HETATM 79 N UNK 0 112.458 36.940 0.000 0.00 0.00 N+0 HETATM 80 C UNK 0 111.433 29.958 0.000 0.00 0.00 C+0 HETATM 81 N UNK 0 112.731 30.786 0.000 0.00 0.00 N+0 HETATM 82 C UNK 0 114.098 30.076 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 114.166 28.537 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 115.533 27.827 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 116.910 28.516 0.000 0.00 0.00 C+0 HETATM 86 N UNK 0 117.990 27.418 0.000 0.00 0.00 N+0 HETATM 87 C UNK 0 117.280 26.051 0.000 0.00 0.00 C+0 HETATM 88 N UNK 0 115.761 26.304 0.000 0.00 0.00 N+0 HETATM 89 C UNK 0 115.396 30.904 0.000 0.00 0.00 C+0 HETATM 90 N UNK 0 116.762 30.194 0.000 0.00 0.00 N+0 HETATM 91 C UNK 0 118.061 31.023 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 117.992 32.561 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 119.291 33.390 0.000 0.00 0.00 C+0 HETATM 94 O UNK 0 120.657 32.680 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 119.222 34.928 0.000 0.00 0.00 O+0 HETATM 96 C UNK 0 119.427 30.313 0.000 0.00 0.00 C+0 HETATM 97 N UNK 0 120.725 31.141 0.000 0.00 0.00 N+0 HETATM 98 C UNK 0 122.092 30.431 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 122.160 28.892 0.000 0.00 0.00 C+0 HETATM 100 O UNK 0 123.527 28.182 0.000 0.00 0.00 O+0 HETATM 101 C UNK 0 123.390 31.259 0.000 0.00 0.00 C+0 HETATM 102 N UNK 0 124.757 30.549 0.000 0.00 0.00 N+0 HETATM 103 C UNK 0 126.055 31.378 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 125.987 32.916 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 127.285 33.745 0.000 0.00 0.00 C+0 HETATM 106 O UNK 0 128.651 33.035 0.000 0.00 0.00 O+0 HETATM 107 O UNK 0 127.216 35.283 0.000 0.00 0.00 O+0 HETATM 108 C UNK 0 127.421 30.668 0.000 0.00 0.00 C+0 HETATM 109 N UNK 0 128.720 31.496 0.000 0.00 0.00 N+0 HETATM 110 C UNK 0 130.086 30.786 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 130.154 29.248 0.000 0.00 0.00 C+0 HETATM 112 S UNK 0 131.521 28.537 0.000 0.00 0.00 S+0 HETATM 113 C UNK 0 131.384 31.614 0.000 0.00 0.00 C+0 HETATM 114 N UNK 0 132.751 30.904 0.000 0.00 0.00 N+0 HETATM 115 C UNK 0 134.049 31.733 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 133.981 33.271 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 135.279 34.100 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 136.802 34.328 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 135.211 35.638 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 135.416 31.023 0.000 0.00 0.00 C+0 HETATM 121 N UNK 0 136.714 31.851 0.000 0.00 0.00 N+0 HETATM 122 C UNK 0 138.147 31.288 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 138.534 29.797 0.000 0.00 0.00 C+0 HETATM 124 N UNK 0 140.018 29.387 0.000 0.00 0.00 N+0 HETATM 125 C UNK 0 140.405 27.896 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 141.889 27.486 0.000 0.00 0.00 C+0 HETATM 127 N UNK 0 142.276 25.995 0.000 0.00 0.00 N+0 HETATM 128 C UNK 0 143.760 25.584 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 144.858 26.665 0.000 0.00 0.00 C+0 HETATM 130 S UNK 0 146.342 26.254 0.000 0.00 0.00 S+0 HETATM 131 C UNK 0 144.147 24.094 0.000 0.00 0.00 C+0 HETATM 132 N UNK 0 145.631 23.683 0.000 0.00 0.00 N+0 HETATM 133 C UNK 0 146.018 22.193 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 144.920 21.113 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 145.307 19.622 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 143.436 21.523 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 147.502 21.782 0.000 0.00 0.00 C+0 HETATM 138 N UNK 0 147.889 20.292 0.000 0.00 0.00 N+0 HETATM 139 C UNK 0 149.373 19.881 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 150.471 20.961 0.000 0.00 0.00 C+0 HETATM 141 S UNK 0 151.955 20.551 0.000 0.00 0.00 S+0 HETATM 142 C UNK 0 149.760 18.391 0.000 0.00 0.00 C+0 HETATM 143 N UNK 0 151.244 17.980 0.000 0.00 0.00 N+0 HETATM 144 C UNK 0 151.631 16.489 0.000 0.00 0.00 C+0 HETATM 145 C UNK 0 150.533 15.409 0.000 0.00 0.00 C+0 HETATM 146 C UNK 0 150.920 13.919 0.000 0.00 0.00 C+0 HETATM 147 C UNK 0 152.404 13.508 0.000 0.00 0.00 C+0 HETATM 148 C UNK 0 149.822 12.838 0.000 0.00 0.00 C+0 HETATM 149 C UNK 0 153.115 16.079 0.000 0.00 0.00 C+0 HETATM 150 N UNK 0 153.502 14.588 0.000 0.00 0.00 N+0 HETATM 151 C UNK 0 154.986 14.178 0.000 0.00 0.00 C+0 HETATM 152 C UNK 0 156.084 15.258 0.000 0.00 0.00 C+0 HETATM 153 C UNK 0 157.568 14.848 0.000 0.00 0.00 C+0 HETATM 154 C UNK 0 158.666 15.928 0.000 0.00 0.00 C+0 HETATM 155 O UNK 0 160.150 15.518 0.000 0.00 0.00 O+0 HETATM 156 O UNK 0 158.279 17.419 0.000 0.00 0.00 O+0 HETATM 157 C UNK 0 155.373 12.687 0.000 0.00 0.00 C+0 HETATM 158 N UNK 0 156.857 12.277 0.000 0.00 0.00 N+0 HETATM 159 C UNK 0 157.244 10.786 0.000 0.00 0.00 C+0 HETATM 160 C UNK 0 156.146 9.706 0.000 0.00 0.00 C+0 HETATM 161 C UNK 0 156.533 8.215 0.000 0.00 0.00 C+0 HETATM 162 C UNK 0 157.966 7.652 0.000 0.00 0.00 C+0 HETATM 163 N UNK 0 157.873 6.115 0.000 0.00 0.00 N+0 HETATM 164 C UNK 0 156.383 5.728 0.000 0.00 0.00 C+0 HETATM 165 N UNK 0 155.554 7.026 0.000 0.00 0.00 N+0 HETATM 166 C UNK 0 158.728 10.376 0.000 0.00 0.00 C+0 HETATM 167 N UNK 0 159.115 8.885 0.000 0.00 0.00 N+0 HETATM 168 C UNK 0 160.599 8.475 0.000 0.00 0.00 C+0 HETATM 169 C UNK 0 161.697 9.555 0.000 0.00 0.00 C+0 HETATM 170 C UNK 0 161.310 11.046 0.000 0.00 0.00 C+0 HETATM 171 C UNK 0 163.181 9.144 0.000 0.00 0.00 C+0 HETATM 172 C UNK 0 164.279 10.225 0.000 0.00 0.00 C+0 HETATM 173 C UNK 0 160.986 6.984 0.000 0.00 0.00 C+0 HETATM 174 N UNK 0 162.470 6.574 0.000 0.00 0.00 N+0 HETATM 175 C UNK 0 162.857 5.083 0.000 0.00 0.00 C+0 HETATM 176 C UNK 0 161.759 4.003 0.000 0.00 0.00 C+0 HETATM 177 C UNK 0 162.146 2.512 0.000 0.00 0.00 C+0 HETATM 178 C UNK 0 161.048 1.432 0.000 0.00 0.00 C+0 HETATM 179 O UNK 0 161.435 -0.059 0.000 0.00 0.00 O+0 HETATM 180 O UNK 0 159.564 1.842 0.000 0.00 0.00 O+0 HETATM 181 C UNK 0 164.341 4.672 0.000 0.00 0.00 C+0 HETATM 182 N UNK 0 164.728 3.182 0.000 0.00 0.00 N+0 HETATM 183 C UNK 0 166.212 2.771 0.000 0.00 0.00 C+0 HETATM 184 C UNK 0 166.599 1.281 0.000 0.00 0.00 C+0 HETATM 185 C UNK 0 165.501 0.200 0.000 0.00 0.00 C+0 HETATM 186 C UNK 0 165.888 -1.290 0.000 0.00 0.00 C+0 HETATM 187 C UNK 0 164.790 -2.370 0.000 0.00 0.00 C+0 HETATM 188 C UNK 0 163.306 -1.960 0.000 0.00 0.00 C+0 HETATM 189 O UNK 0 162.208 -3.040 0.000 0.00 0.00 O+0 HETATM 190 C UNK 0 162.919 -0.469 0.000 0.00 0.00 C+0 HETATM 191 C UNK 0 164.017 0.611 0.000 0.00 0.00 C+0 HETATM 192 C UNK 0 167.310 3.852 0.000 0.00 0.00 C+0 HETATM 193 N UNK 0 166.923 5.342 0.000 0.00 0.00 N+0 HETATM 194 C UNK 0 168.021 6.422 0.000 0.00 0.00 C+0 HETATM 195 C UNK 0 169.505 6.012 0.000 0.00 0.00 C+0 HETATM 196 S UNK 0 170.602 7.092 0.000 0.00 0.00 S+0 HETATM 197 C UNK 0 167.634 7.913 0.000 0.00 0.00 C+0 HETATM 198 N UNK 0 168.731 8.993 0.000 0.00 0.00 N+0 HETATM 199 C UNK 0 168.345 10.484 0.000 0.00 0.00 C+0 HETATM 200 C UNK 0 169.442 11.564 0.000 0.00 0.00 C+0 HETATM 201 O UNK 0 169.056 13.055 0.000 0.00 0.00 O+0 HETATM 202 O UNK 0 170.927 11.154 0.000 0.00 0.00 O+0 HETATM 203 O UNK 0 166.150 8.324 0.000 0.00 0.00 O+0 HETATM 204 O UNK 0 168.794 3.441 0.000 0.00 0.00 O+0 HETATM 205 O UNK 0 165.439 5.753 0.000 0.00 0.00 O+0 HETATM 206 O UNK 0 159.888 5.904 0.000 0.00 0.00 O+0 HETATM 207 O UNK 0 159.826 11.456 0.000 0.00 0.00 O+0 HETATM 208 O UNK 0 154.275 11.607 0.000 0.00 0.00 O+0 HETATM 209 O UNK 0 154.213 17.159 0.000 0.00 0.00 O+0 HETATM 210 O UNK 0 148.662 17.310 0.000 0.00 0.00 O+0 HETATM 211 O UNK 0 148.600 22.863 0.000 0.00 0.00 O+0 HETATM 212 O UNK 0 143.049 23.014 0.000 0.00 0.00 O+0 HETATM 213 O UNK 0 142.987 28.566 0.000 0.00 0.00 O+0 HETATM 214 O UNK 0 137.436 28.717 0.000 0.00 0.00 O+0 HETATM 215 C UNK 0 139.126 32.477 0.000 0.00 0.00 C+0 HETATM 216 C UNK 0 138.297 33.775 0.000 0.00 0.00 C+0 HETATM 217 C UNK 0 136.807 33.388 0.000 0.00 0.00 C+0 HETATM 218 O UNK 0 135.484 29.484 0.000 0.00 0.00 O+0 HETATM 219 O UNK 0 131.316 33.153 0.000 0.00 0.00 O+0 HETATM 220 O UNK 0 127.490 29.129 0.000 0.00 0.00 O+0 HETATM 221 O UNK 0 123.322 32.798 0.000 0.00 0.00 O+0 HETATM 222 O UNK 0 119.495 28.774 0.000 0.00 0.00 O+0 HETATM 223 O UNK 0 115.328 32.443 0.000 0.00 0.00 O+0 HETATM 224 O UNK 0 111.501 28.419 0.000 0.00 0.00 O+0 HETATM 225 O UNK 0 107.333 32.088 0.000 0.00 0.00 O+0 HETATM 226 O UNK 0 103.507 28.064 0.000 0.00 0.00 O+0 HETATM 227 O UNK 0 99.339 31.733 0.000 0.00 0.00 O+0 HETATM 228 O UNK 0 95.513 27.709 0.000 0.00 0.00 O+0 HETATM 229 O UNK 0 91.345 31.378 0.000 0.00 0.00 O+0 HETATM 230 O UNK 0 87.519 27.354 0.000 0.00 0.00 O+0 HETATM 231 O UNK 0 83.351 31.023 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 23 CONECT 3 2 4 21 CONECT 4 3 5 CONECT 5 4 6 20 CONECT 6 5 7 16 CONECT 7 6 8 CONECT 8 7 9 15 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 CONECT 15 8 CONECT 16 6 17 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 CONECT 20 5 CONECT 21 3 22 CONECT 22 21 CONECT 23 2 24 27 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 23 28 CONECT 28 27 29 231 CONECT 29 28 30 CONECT 30 29 31 38 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 CONECT 38 30 39 230 CONECT 39 38 40 CONECT 40 39 41 45 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 CONECT 44 43 CONECT 45 40 46 229 CONECT 46 45 47 CONECT 47 46 48 52 CONECT 48 47 49 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 CONECT 52 47 53 228 CONECT 53 52 54 CONECT 54 53 55 59 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 57 CONECT 59 54 60 227 CONECT 60 59 61 CONECT 61 60 62 67 CONECT 62 61 63 CONECT 63 62 64 CONECT 64 63 65 CONECT 65 64 66 CONECT 66 65 CONECT 67 61 68 226 CONECT 68 67 69 CONECT 69 68 70 72 CONECT 70 69 71 CONECT 71 70 CONECT 72 69 73 225 CONECT 73 72 74 CONECT 74 73 75 80 CONECT 75 74 76 CONECT 76 75 77 CONECT 77 76 78 CONECT 78 77 79 CONECT 79 78 CONECT 80 74 81 224 CONECT 81 80 82 CONECT 82 81 83 89 CONECT 83 82 84 CONECT 84 83 85 88 CONECT 85 84 86 CONECT 86 85 87 CONECT 87 86 88 CONECT 88 87 84 CONECT 89 82 90 223 CONECT 90 89 91 CONECT 91 90 92 96 CONECT 92 91 93 CONECT 93 92 94 95 CONECT 94 93 CONECT 95 93 CONECT 96 91 97 222 CONECT 97 96 98 CONECT 98 97 99 101 CONECT 99 98 100 CONECT 100 99 CONECT 101 98 102 221 CONECT 102 101 103 CONECT 103 102 104 108 CONECT 104 103 105 CONECT 105 104 106 107 CONECT 106 105 CONECT 107 105 CONECT 108 103 109 220 CONECT 109 108 110 CONECT 110 109 111 113 CONECT 111 110 112 CONECT 112 111 CONECT 113 110 114 219 CONECT 114 113 115 CONECT 115 114 116 120 CONECT 116 115 117 CONECT 117 116 118 119 CONECT 118 117 CONECT 119 117 CONECT 120 115 121 218 CONECT 121 120 122 217 CONECT 122 121 123 215 CONECT 123 122 124 214 CONECT 124 123 125 CONECT 125 124 126 CONECT 126 125 127 213 CONECT 127 126 128 CONECT 128 127 129 131 CONECT 129 128 130 CONECT 130 129 CONECT 131 128 132 212 CONECT 132 131 133 CONECT 133 132 134 137 CONECT 134 133 135 136 CONECT 135 134 CONECT 136 134 CONECT 137 133 138 211 CONECT 138 137 139 CONECT 139 138 140 142 CONECT 140 139 141 CONECT 141 140 CONECT 142 139 143 210 CONECT 143 142 144 CONECT 144 143 145 149 CONECT 145 144 146 CONECT 146 145 147 148 CONECT 147 146 CONECT 148 146 CONECT 149 144 150 209 CONECT 150 149 151 CONECT 151 150 152 157 CONECT 152 151 153 CONECT 153 152 154 CONECT 154 153 155 156 CONECT 155 154 CONECT 156 154 CONECT 157 151 158 208 CONECT 158 157 159 CONECT 159 158 160 166 CONECT 160 159 161 CONECT 161 160 162 165 CONECT 162 161 163 CONECT 163 162 164 CONECT 164 163 165 CONECT 165 164 161 CONECT 166 159 167 207 CONECT 167 166 168 CONECT 168 167 169 173 CONECT 169 168 170 171 CONECT 170 169 CONECT 171 169 172 CONECT 172 171 CONECT 173 168 174 206 CONECT 174 173 175 CONECT 175 174 176 181 CONECT 176 175 177 CONECT 177 176 178 CONECT 178 177 179 180 CONECT 179 178 CONECT 180 178 CONECT 181 175 182 205 CONECT 182 181 183 CONECT 183 182 184 192 CONECT 184 183 185 CONECT 185 184 186 191 CONECT 186 185 187 CONECT 187 186 188 CONECT 188 187 189 190 CONECT 189 188 CONECT 190 188 191 CONECT 191 190 185 CONECT 192 183 193 204 CONECT 193 192 194 CONECT 194 193 195 197 CONECT 195 194 196 CONECT 196 195 CONECT 197 194 198 203 CONECT 198 197 199 CONECT 199 198 200 CONECT 200 199 201 202 CONECT 201 200 CONECT 202 200 CONECT 203 197 CONECT 204 192 CONECT 205 181 CONECT 206 173 CONECT 207 166 CONECT 208 157 CONECT 209 149 CONECT 210 142 CONECT 211 137 CONECT 212 131 CONECT 213 126 CONECT 214 123 CONECT 215 122 216 CONECT 216 215 217 CONECT 217 216 121 CONECT 218 120 CONECT 219 113 CONECT 220 108 CONECT 221 101 CONECT 222 96 CONECT 223 89 CONECT 224 80 CONECT 225 72 CONECT 226 67 CONECT 227 59 CONECT 228 52 CONECT 229 45 CONECT 230 38 CONECT 231 28 MASTER 0 0 0 0 0 0 0 0 231 0 470 0 END SMILES for NP0085570 (CSTI IV)CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)CCSC)[C@@H](C)CC)C(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CS)C(=O)NCC(O)=O INCHI for NP0085570 (CSTI IV)InChI=1S/C142H231N39O41S9/c1-16-74(11)112(138(219)162-85(35-37-107(187)188)119(200)164-90(52-76-30-32-79(183)33-31-76)125(206)172-97(62-223)115(196)152-60-110(193)194)179-129(210)92(54-78-58-149-69-154-78)166-118(199)84(34-36-106(185)186)159-123(204)88(49-70(3)4)163-132(213)101(66-227)175-137(218)111(73(9)10)177-134(215)98(63-224)155-105(184)59-151-135(216)103-28-23-44-180(103)140(221)95(51-72(7)8)170-133(214)100(65-226)174-128(209)94(56-109(191)192)168-130(211)96(61-182)171-127(208)93(55-108(189)190)167-126(207)91(53-77-57-148-68-153-77)165-116(197)81(25-18-20-41-143)158-131(212)99(64-225)173-117(198)82(26-19-21-42-144)157-120(201)87(40-48-231-15)160-124(205)89(50-71(5)6)169-139(220)113(75(12)17-2)178-122(203)83(27-22-43-150-142(146)147)161-136(217)104-29-24-45-181(104)141(222)102(67-228)176-121(202)86(39-47-230-14)156-114(195)80(145)38-46-229-13/h30-33,57-58,68-75,80-104,111-113,182-183,223-228H,16-29,34-56,59-67,143-145H2,1-15H3,(H,148,153)(H,149,154)(H,151,216)(H,152,196)(H,155,184)(H,156,195)(H,157,201)(H,158,212)(H,159,204)(H,160,205)(H,161,217)(H,162,219)(H,163,213)(H,164,200)(H,165,197)(H,166,199)(H,167,207)(H,168,211)(H,169,220)(H,170,214)(H,171,208)(H,172,206)(H,173,198)(H,174,209)(H,175,218)(H,176,202)(H,177,215)(H,178,203)(H,179,210)(H,185,186)(H,187,188)(H,189,190)(H,191,192)(H,193,194)(H4,146,147,150)/t74-,75-,80-,81-,82-,83-,84-,85+,86+,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,111-,112-,113-/m0/s1 3D Structure for NP0085570 (CSTI IV) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C142H231N39O41S9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 3429.1800 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 3426.46761 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4S)-4-[(2S)-2-[(2R)-2-[(2S)-2-[(2R)-2-(2-{[(2S)-1-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2R)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-{[(2S)-1-[(2R)-2-[(2R)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-4-(methylsulfanyl)butanamido]-3-sulfanylpropanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido]-3-methylpentanamido]-4-methylpentanamido]-4-(methylsulfanyl)butanamido]hexanamido]-3-sulfanylpropanamido]hexanamido]-3-(1H-imidazol-5-yl)propanamido]-3-carboxypropanamido]-3-hydroxypropanamido]-3-carboxypropanamido]-3-sulfanylpropanamido]-4-methylpentanoyl]pyrrolidin-2-yl]formamido}acetamido)-3-sulfanylpropanamido]-3-methylbutanamido]-3-sulfanylpropanamido]-4-methylpentanamido]-4-{[(1S)-1-{[(1S,2S)-1-{[(1R)-3-carboxy-1-{[(1S)-1-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-sulfanylethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}propyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4S)-4-[(2S)-2-[(2R)-2-[(2S)-2-[(2R)-2-(2-{[(2S)-1-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2R)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-{[(2S)-1-[(2R)-2-[(2R)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-4-(methylsulfanyl)butanamido]-3-sulfanylpropanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido]-3-methylpentanamido]-4-methylpentanamido]-4-(methylsulfanyl)butanamido]hexanamido]-3-sulfanylpropanamido]hexanamido]-3-(3H-imidazol-4-yl)propanamido]-3-carboxypropanamido]-3-hydroxypropanamido]-3-carboxypropanamido]-3-sulfanylpropanamido]-4-methylpentanoyl]pyrrolidin-2-yl]formamido}acetamido)-3-sulfanylpropanamido]-3-methylbutanamido]-3-sulfanylpropanamido]-4-methylpentanamido]-4-{[(1S)-1-{[(1S,2S)-1-{[(1R)-3-carboxy-1-{[(1S)-1-{[(1R)-1-(carboxymethylcarbamoyl)-2-sulfanylethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}propyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-(3H-imidazol-4-yl)ethyl]carbamoyl}butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)CCSC)[C@@H](C)CC)C(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CS)C(=O)NCC(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C142H231N39O41S9/c1-16-74(11)112(138(219)162-85(35-37-107(187)188)119(200)164-90(52-76-30-32-79(183)33-31-76)125(206)172-97(62-223)115(196)152-60-110(193)194)179-129(210)92(54-78-58-149-69-154-78)166-118(199)84(34-36-106(185)186)159-123(204)88(49-70(3)4)163-132(213)101(66-227)175-137(218)111(73(9)10)177-134(215)98(63-224)155-105(184)59-151-135(216)103-28-23-44-180(103)140(221)95(51-72(7)8)170-133(214)100(65-226)174-128(209)94(56-109(191)192)168-130(211)96(61-182)171-127(208)93(55-108(189)190)167-126(207)91(53-77-57-148-68-153-77)165-116(197)81(25-18-20-41-143)158-131(212)99(64-225)173-117(198)82(26-19-21-42-144)157-120(201)87(40-48-231-15)160-124(205)89(50-71(5)6)169-139(220)113(75(12)17-2)178-122(203)83(27-22-43-150-142(146)147)161-136(217)104-29-24-45-181(104)141(222)102(67-228)176-121(202)86(39-47-230-14)156-114(195)80(145)38-46-229-13/h30-33,57-58,68-75,80-104,111-113,182-183,223-228H,16-29,34-56,59-67,143-145H2,1-15H3,(H,148,153)(H,149,154)(H,151,216)(H,152,196)(H,155,184)(H,156,195)(H,157,201)(H,158,212)(H,159,204)(H,160,205)(H,161,217)(H,162,219)(H,163,213)(H,164,200)(H,165,197)(H,166,199)(H,167,207)(H,168,211)(H,169,220)(H,170,214)(H,171,208)(H,172,206)(H,173,198)(H,174,209)(H,175,218)(H,176,202)(H,177,215)(H,178,203)(H,179,210)(H,185,186)(H,187,188)(H,189,190)(H,191,192)(H,193,194)(H4,146,147,150)/t74-,75-,80-,81-,82-,83-,84-,85+,86+,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,111-,112-,113-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KJOUANCBXVMQML-NXDITYDZSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00055474 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 163183834 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
