Showing NP-Card for Brevistin (NP0023534)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 08:36:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:42:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0023534 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Brevistin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Brevistin is found in Bacillus and Brevibacillus brevis. It was first documented in 1976 (PMID: 931805). Based on a literature review very few articles have been published on 2-[6,30-bis(2-aminoethyl)-3-benzyl-9-(butan-2-yl)-27-(carboxymethyl)-5,8,11,14,17,20,23,26,29,32-decahydroxy-33-[(1-hydroxy-6-methyloctylidene)amino]-21-[(C-hydroxycarbonimidoyl)methyl]-12-[(1H-indol-2-yl)methyl]-34-methyl-2-oxo-1-oxa-4,7,10,13,16,19,22,25,28,31-decaazacyclotetratriaconta-4,7,10,13,16,19,22,25,28,31-decaen-18-yl]acetic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0023534 (Brevistin)Mrv1652307042108193D 187190 0 0 0 0 999 V2000 12.2482 -0.1697 6.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8941 -0.1523 5.3924 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0161 0.1800 3.9110 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6714 1.5693 3.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6561 0.3476 3.2576 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8215 -0.8961 3.3678 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4699 -0.7442 2.7162 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6027 -0.4558 1.2556 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3056 -0.2991 0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2519 -0.3174 1.2397 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2568 -0.1296 -0.8218 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0703 0.0359 -1.6075 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2021 1.0240 -2.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0967 0.8076 -3.5875 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4439 2.1813 -2.8519 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0779 3.1233 -1.7823 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2877 4.0057 -1.6123 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5468 4.6934 -2.9405 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7166 5.5403 -2.7530 N 0 0 2 0 0 0 0 0 0 0 0 0 2.8555 3.8499 -2.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6812 3.9549 -3.4856 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8839 4.4250 -1.3512 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2414 5.2925 -0.2825 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8332 6.6063 -0.7866 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8276 7.2705 -1.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0185 8.0700 -1.1281 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7859 7.0039 -2.9770 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1996 5.5378 0.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4782 5.1236 1.9181 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0480 6.1629 0.5794 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1338 5.8130 -0.2966 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9133 4.6547 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2821 3.6039 0.6039 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3035 4.6362 0.2988 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1762 5.7187 0.7026 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1234 5.9843 -0.4043 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0762 7.0895 -0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7702 8.0344 0.8512 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1173 7.0924 -0.8561 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7409 5.4840 2.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7916 5.5829 2.9284 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0135 5.1971 2.5079 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8976 4.0827 2.3995 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.2808 4.4957 2.9723 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.8653 5.6230 2.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5190 6.8112 2.4014 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8901 5.4050 1.3087 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1768 3.5064 1.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8180 4.1964 0.2568 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7966 2.2103 0.6682 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4978 1.5952 0.9217 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6289 0.3755 1.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2542 0.5761 2.8562 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1802 -0.9115 1.5012 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3477 -1.7811 0.3810 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5451 -1.4063 -0.4147 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7844 -1.4696 0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8872 -1.8723 1.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1840 -1.7802 2.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7960 -2.0509 3.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1615 -1.8535 3.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8557 -1.3856 2.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2532 -1.1119 1.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8861 -1.3045 1.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0380 -1.1275 -0.0034 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1112 -1.8289 -0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4723 -0.7124 -0.4976 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6232 -2.8746 -1.2245 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9498 -4.1150 -0.7987 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6488 -5.3001 -1.4855 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0552 -6.6165 -1.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0984 -5.2460 -1.1209 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9177 -6.3438 -1.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5434 -4.0909 -1.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2484 -2.8969 -1.7139 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5385 -5.0412 -1.2842 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2968 -5.7064 -0.3675 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5981 -5.1101 0.9627 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5248 -4.8243 1.8832 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2811 -6.0219 2.1757 N 0 0 2 0 0 0 0 0 0 0 0 0 1.6034 -6.1374 -1.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6475 -7.3914 -1.2963 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6888 -5.3768 -1.3779 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9368 -4.2391 -2.2025 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2613 -4.2009 -3.5560 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6194 -5.3048 -4.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8953 -6.4673 -4.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2359 -7.5189 -5.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3158 -7.3615 -6.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0803 -6.1950 -6.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6834 -5.1939 -5.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8378 -2.9236 -1.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6970 -2.5999 -1.0343 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8533 -2.0307 -1.3516 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6221 -1.3002 -2.2301 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8920 -2.0500 -2.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4126 0.7416 6.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0007 -0.2307 5.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3144 -1.0683 6.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4715 -1.1872 5.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2065 0.5898 5.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6687 -0.5357 3.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0502 2.2466 4.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6247 1.8615 2.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6838 1.5738 4.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1348 1.1558 3.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8691 0.6586 2.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3875 -1.7322 2.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7023 -1.1365 4.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9303 0.0515 3.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9421 -1.7146 2.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1716 0.5004 1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2424 -1.2451 0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1663 -0.1139 -1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2407 0.2641 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0923 2.4295 -3.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9047 2.4876 -0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2637 4.6809 -0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1607 3.3101 -1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7023 5.3046 -3.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7961 3.8848 -3.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5419 4.8935 -2.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6490 5.8980 -1.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8898 4.1474 -1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1107 4.7741 0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7049 6.3981 -1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1289 7.2434 0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3356 7.5965 -3.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2453 7.0240 1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8766 6.6651 -0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8298 5.6950 -1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7899 3.7380 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5183 6.6475 0.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5672 5.0885 -0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4727 6.3952 -1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1083 7.9502 1.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1793 8.8788 0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4449 5.9881 3.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6211 3.2632 3.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2210 4.6209 4.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9196 3.5978 2.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9172 5.9748 0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4704 1.5977 0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0425 1.4437 -0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9095 2.3123 1.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5858 -1.3682 2.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4958 -2.8454 0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6278 -1.9822 -1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4548 -0.3401 -0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0964 -2.2265 2.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2653 -2.4252 4.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6390 -2.0710 4.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9358 -1.2348 2.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8385 -0.7467 0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2593 -0.7826 -0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7061 -2.8091 -2.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0586 -4.2991 0.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5855 -5.1568 -2.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7866 -7.4039 -1.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1296 -6.8607 -1.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7743 -6.7089 -0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2117 -5.2847 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5464 -4.2572 -1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9978 -6.0096 -1.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6980 -6.5574 -2.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8952 -7.2693 -1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3130 -5.3585 -2.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2702 -6.6702 -0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2107 -5.9278 1.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3614 -4.2813 0.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1060 -4.4231 2.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1925 -4.0568 1.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6376 -5.9501 3.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6136 -6.8498 2.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6301 -5.7210 -0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0465 -4.2357 -2.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1635 -4.0866 -3.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6107 -3.2628 -4.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0351 -6.6624 -3.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6968 -8.4493 -5.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6006 -8.1573 -6.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9163 -6.0914 -6.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2641 -4.2709 -5.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0558 -1.0177 -3.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2208 -2.7176 -1.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6543 -2.7271 -3.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7279 -1.3867 -2.8522 H 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 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 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 2 0 0 0 0 13 15 1 0 0 0 0 15 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 16 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 23 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 35 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 43 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 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 2 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 64 65 1 0 0 0 0 55 66 1 0 0 0 0 66 67 2 0 0 0 0 66 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 70 72 1 0 0 0 0 72 73 1 0 0 0 0 69 74 1 0 0 0 0 74 75 2 0 0 0 0 74 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 79 80 1 0 0 0 0 77 81 1 0 0 0 0 81 82 2 0 0 0 0 81 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 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 88 89 2 0 0 0 0 89 90 1 0 0 0 0 90 91 2 0 0 0 0 84 92 1 0 0 0 0 92 93 2 0 0 0 0 92 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 95 12 1 0 0 0 0 65 57 1 0 0 0 0 91 86 1 0 0 0 0 64 59 1 0 0 0 0 1 97 1 0 0 0 0 1 98 1 0 0 0 0 1 99 1 0 0 0 0 2100 1 0 0 0 0 2101 1 0 0 0 0 3102 1 6 0 0 0 4103 1 0 0 0 0 4104 1 0 0 0 0 4105 1 0 0 0 0 5106 1 0 0 0 0 5107 1 0 0 0 0 6108 1 0 0 0 0 6109 1 0 0 0 0 7110 1 0 0 0 0 7111 1 0 0 0 0 8112 1 0 0 0 0 8113 1 0 0 0 0 11114 1 0 0 0 0 12115 1 1 0 0 0 15116 1 0 0 0 0 16117 1 1 0 0 0 17118 1 0 0 0 0 17119 1 0 0 0 0 18120 1 0 0 0 0 18121 1 0 0 0 0 19122 1 0 0 0 0 19123 1 0 0 0 0 22124 1 0 0 0 0 23125 1 1 0 0 0 24126 1 0 0 0 0 24127 1 0 0 0 0 27128 1 0 0 0 0 30129 1 0 0 0 0 31130 1 0 0 0 0 31131 1 0 0 0 0 34132 1 0 0 0 0 35133 1 1 0 0 0 36134 1 0 0 0 0 36135 1 0 0 0 0 38136 1 0 0 0 0 38137 1 0 0 0 0 42138 1 0 0 0 0 43139 1 1 0 0 0 44140 1 0 0 0 0 44141 1 0 0 0 0 47142 1 0 0 0 0 50143 1 0 0 0 0 51144 1 0 0 0 0 51145 1 0 0 0 0 54146 1 0 0 0 0 55147 1 1 0 0 0 56148 1 0 0 0 0 56149 1 0 0 0 0 58150 1 0 0 0 0 60151 1 0 0 0 0 61152 1 0 0 0 0 62153 1 0 0 0 0 63154 1 0 0 0 0 65155 1 0 0 0 0 68156 1 0 0 0 0 69157 1 1 0 0 0 70158 1 6 0 0 0 71159 1 0 0 0 0 71160 1 0 0 0 0 71161 1 0 0 0 0 72162 1 0 0 0 0 72163 1 0 0 0 0 73164 1 0 0 0 0 73165 1 0 0 0 0 73166 1 0 0 0 0 76167 1 0 0 0 0 77168 1 1 0 0 0 78169 1 0 0 0 0 78170 1 0 0 0 0 79171 1 0 0 0 0 79172 1 0 0 0 0 80173 1 0 0 0 0 80174 1 0 0 0 0 83175 1 0 0 0 0 84176 1 6 0 0 0 85177 1 0 0 0 0 85178 1 0 0 0 0 87179 1 0 0 0 0 88180 1 0 0 0 0 89181 1 0 0 0 0 90182 1 0 0 0 0 91183 1 0 0 0 0 95184 1 6 0 0 0 96185 1 0 0 0 0 96186 1 0 0 0 0 96187 1 0 0 0 0 M END 3D MOL for NP0023534 (Brevistin)RDKit 3D 187190 0 0 0 0 0 0 0 0999 V2000 12.2482 -0.1697 6.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8941 -0.1523 5.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0161 0.1800 3.9110 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6714 1.5693 3.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6561 0.3476 3.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8215 -0.8961 3.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4699 -0.7442 2.7162 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6027 -0.4558 1.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3056 -0.2991 0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2519 -0.3174 1.2397 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2568 -0.1296 -0.8218 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0703 0.0359 -1.6075 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2021 1.0240 -2.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0967 0.8076 -3.5875 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4439 2.1813 -2.8519 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0779 3.1233 -1.7823 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2877 4.0057 -1.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5468 4.6934 -2.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7166 5.5403 -2.7530 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8555 3.8499 -2.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6812 3.9549 -3.4856 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8839 4.4250 -1.3512 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2414 5.2925 -0.2825 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8332 6.6063 -0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8276 7.2705 -1.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0185 8.0700 -1.1281 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7859 7.0039 -2.9770 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1996 5.5378 0.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4782 5.1236 1.9181 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0480 6.1629 0.5794 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1338 5.8130 -0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9133 4.6547 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2821 3.6039 0.6039 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3035 4.6362 0.2988 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1762 5.7187 0.7026 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1234 5.9843 -0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0762 7.0895 -0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7702 8.0344 0.8512 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1173 7.0924 -0.8561 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7409 5.4840 2.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7916 5.5829 2.9284 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0135 5.1971 2.5079 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8976 4.0827 2.3995 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.2808 4.4957 2.9723 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8653 5.6230 2.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5190 6.8112 2.4014 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8901 5.4050 1.3087 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1768 3.5064 1.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8180 4.1964 0.2568 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7966 2.2103 0.6682 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4978 1.5952 0.9217 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6289 0.3755 1.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2542 0.5761 2.8562 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1802 -0.9115 1.5012 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3477 -1.7811 0.3810 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5451 -1.4063 -0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7844 -1.4696 0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8872 -1.8723 1.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1840 -1.7802 2.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7960 -2.0509 3.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1615 -1.8535 3.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8557 -1.3856 2.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2532 -1.1119 1.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8861 -1.3045 1.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0380 -1.1275 -0.0034 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1112 -1.8289 -0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4723 -0.7124 -0.4976 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6232 -2.8746 -1.2245 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9498 -4.1150 -0.7987 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6488 -5.3001 -1.4855 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0552 -6.6165 -1.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0984 -5.2460 -1.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9177 -6.3438 -1.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5434 -4.0909 -1.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2484 -2.8969 -1.7139 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5385 -5.0412 -1.2842 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2968 -5.7064 -0.3675 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5981 -5.1101 0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5248 -4.8243 1.8832 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2811 -6.0219 2.1757 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6034 -6.1374 -1.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6475 -7.3914 -1.2963 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6888 -5.3768 -1.3779 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9368 -4.2391 -2.2025 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2613 -4.2009 -3.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6194 -5.3048 -4.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8953 -6.4673 -4.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2359 -7.5189 -5.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3158 -7.3615 -6.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0803 -6.1950 -6.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6834 -5.1939 -5.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8378 -2.9236 -1.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6970 -2.5999 -1.0343 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8533 -2.0307 -1.3516 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6221 -1.3002 -2.2301 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8920 -2.0500 -2.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4126 0.7416 6.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0007 -0.2307 5.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3144 -1.0683 6.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4715 -1.1872 5.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2065 0.5898 5.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6687 -0.5357 3.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0502 2.2466 4.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6247 1.8615 2.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6838 1.5738 4.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1348 1.1558 3.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8691 0.6586 2.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3875 -1.7322 2.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7023 -1.1365 4.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9303 0.0515 3.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9421 -1.7146 2.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1716 0.5004 1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2424 -1.2451 0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1663 -0.1139 -1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2407 0.2641 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0923 2.4295 -3.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9047 2.4876 -0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2637 4.6809 -0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1607 3.3101 -1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7023 5.3046 -3.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7961 3.8848 -3.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5419 4.8935 -2.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6490 5.8980 -1.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8898 4.1474 -1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1107 4.7741 0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7049 6.3981 -1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1289 7.2434 0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3356 7.5965 -3.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2453 7.0240 1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8766 6.6651 -0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8298 5.6950 -1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7899 3.7380 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5183 6.6475 0.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5672 5.0885 -0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4727 6.3952 -1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1083 7.9502 1.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1793 8.8788 0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4449 5.9881 3.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6211 3.2632 3.1518 H 0 0 0 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65 1 0 55 66 1 0 66 67 2 0 66 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 70 72 1 0 72 73 1 0 69 74 1 0 74 75 2 0 74 76 1 0 76 77 1 0 77 78 1 0 78 79 1 0 79 80 1 0 77 81 1 0 81 82 2 0 81 83 1 0 83 84 1 0 84 85 1 0 85 86 1 0 86 87 2 0 87 88 1 0 88 89 2 0 89 90 1 0 90 91 2 0 84 92 1 0 92 93 2 0 92 94 1 0 94 95 1 0 95 96 1 0 95 12 1 0 65 57 1 0 91 86 1 0 64 59 1 0 1 97 1 0 1 98 1 0 1 99 1 0 2100 1 0 2101 1 0 3102 1 6 4103 1 0 4104 1 0 4105 1 0 5106 1 0 5107 1 0 6108 1 0 6109 1 0 7110 1 0 7111 1 0 8112 1 0 8113 1 0 11114 1 0 12115 1 1 15116 1 0 16117 1 1 17118 1 0 17119 1 0 18120 1 0 18121 1 0 19122 1 0 19123 1 0 22124 1 0 23125 1 1 24126 1 0 24127 1 0 27128 1 0 30129 1 0 31130 1 0 31131 1 0 34132 1 0 35133 1 1 36134 1 0 36135 1 0 38136 1 0 38137 1 0 42138 1 0 43139 1 1 44140 1 0 44141 1 0 47142 1 0 50143 1 0 51144 1 0 51145 1 0 54146 1 0 55147 1 1 56148 1 0 56149 1 0 58150 1 0 60151 1 0 61152 1 0 62153 1 0 63154 1 0 65155 1 0 68156 1 0 69157 1 1 70158 1 6 71159 1 0 71160 1 0 71161 1 0 72162 1 0 72163 1 0 73164 1 0 73165 1 0 73166 1 0 76167 1 0 77168 1 1 78169 1 0 78170 1 0 79171 1 0 79172 1 0 80173 1 0 80174 1 0 83175 1 0 84176 1 6 85177 1 0 85178 1 0 87179 1 0 88180 1 0 89181 1 0 90182 1 0 91183 1 0 95184 1 6 96185 1 0 96186 1 0 96187 1 0 M END 3D SDF for NP0023534 (Brevistin)Mrv1652307042108193D 187190 0 0 0 0 999 V2000 12.2482 -0.1697 6.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8941 -0.1523 5.3924 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0161 0.1800 3.9110 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6714 1.5693 3.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6561 0.3476 3.2576 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8215 -0.8961 3.3678 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4699 -0.7442 2.7162 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6027 -0.4558 1.2556 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3056 -0.2991 0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2519 -0.3174 1.2397 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2568 -0.1296 -0.8218 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0703 0.0359 -1.6075 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2021 1.0240 -2.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0967 0.8076 -3.5875 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4439 2.1813 -2.8519 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0779 3.1233 -1.7823 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2877 4.0057 -1.6123 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5468 4.6934 -2.9405 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7166 5.5403 -2.7530 N 0 0 2 0 0 0 0 0 0 0 0 0 2.8555 3.8499 -2.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6812 3.9549 -3.4856 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8839 4.4250 -1.3512 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2414 5.2925 -0.2825 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8332 6.6063 -0.7866 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8276 7.2705 -1.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0185 8.0700 -1.1281 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7859 7.0039 -2.9770 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1996 5.5378 0.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4782 5.1236 1.9181 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0480 6.1629 0.5794 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1338 5.8130 -0.2966 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9133 4.6547 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2821 3.6039 0.6039 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3035 4.6362 0.2988 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1762 5.7187 0.7026 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1234 5.9843 -0.4043 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0762 7.0895 -0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7702 8.0344 0.8512 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1173 7.0924 -0.8561 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7409 5.4840 2.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7916 5.5829 2.9284 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0135 5.1971 2.5079 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8976 4.0827 2.3995 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.2808 4.4957 2.9723 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.8653 5.6230 2.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5190 6.8112 2.4014 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8901 5.4050 1.3087 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1768 3.5064 1.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8180 4.1964 0.2568 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7966 2.2103 0.6682 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4978 1.5952 0.9217 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6289 0.3755 1.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2542 0.5761 2.8562 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1802 -0.9115 1.5012 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3477 -1.7811 0.3810 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5451 -1.4063 -0.4147 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7844 -1.4696 0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8872 -1.8723 1.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1840 -1.7802 2.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7960 -2.0509 3.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1615 -1.8535 3.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8557 -1.3856 2.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2532 -1.1119 1.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8861 -1.3045 1.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0380 -1.1275 -0.0034 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1112 -1.8289 -0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4723 -0.7124 -0.4976 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6232 -2.8746 -1.2245 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9498 -4.1150 -0.7987 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6488 -5.3001 -1.4855 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0552 -6.6165 -1.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0984 -5.2460 -1.1209 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9177 -6.3438 -1.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5434 -4.0909 -1.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2484 -2.8969 -1.7139 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5385 -5.0412 -1.2842 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2968 -5.7064 -0.3675 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5981 -5.1101 0.9627 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5248 -4.8243 1.8832 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2811 -6.0219 2.1757 N 0 0 2 0 0 0 0 0 0 0 0 0 1.6034 -6.1374 -1.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6475 -7.3914 -1.2963 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6888 -5.3768 -1.3779 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9368 -4.2391 -2.2025 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2613 -4.2009 -3.5560 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6194 -5.3048 -4.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8953 -6.4673 -4.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2359 -7.5189 -5.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3158 -7.3615 -6.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0803 -6.1950 -6.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6834 -5.1939 -5.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8378 -2.9236 -1.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6970 -2.5999 -1.0343 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8533 -2.0307 -1.3516 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6221 -1.3002 -2.2301 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8920 -2.0500 -2.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4126 0.7416 6.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0007 -0.2307 5.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3144 -1.0683 6.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4715 -1.1872 5.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2065 0.5898 5.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6687 -0.5357 3.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0502 2.2466 4.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6247 1.8615 2.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6838 1.5738 4.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1348 1.1558 3.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8691 0.6586 2.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3875 -1.7322 2.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7023 -1.1365 4.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9303 0.0515 3.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9421 -1.7146 2.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1716 0.5004 1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2424 -1.2451 0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1663 -0.1139 -1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2407 0.2641 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0923 2.4295 -3.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9047 2.4876 -0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2637 4.6809 -0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1607 3.3101 -1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7023 5.3046 -3.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7961 3.8848 -3.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5419 4.8935 -2.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6490 5.8980 -1.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8898 4.1474 -1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1107 4.7741 0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7049 6.3981 -1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1289 7.2434 0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3356 7.5965 -3.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2453 7.0240 1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8766 6.6651 -0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8298 5.6950 -1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7899 3.7380 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5183 6.6475 0.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5672 5.0885 -0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4727 6.3952 -1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1083 7.9502 1.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1793 8.8788 0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4449 5.9881 3.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6211 3.2632 3.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2210 4.6209 4.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9196 3.5978 2.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9172 5.9748 0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4704 1.5977 0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0425 1.4437 -0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9095 2.3123 1.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5858 -1.3682 2.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4958 -2.8454 0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6278 -1.9822 -1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4548 -0.3401 -0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0964 -2.2265 2.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2653 -2.4252 4.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6390 -2.0710 4.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9358 -1.2348 2.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8385 -0.7467 0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2593 -0.7826 -0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7061 -2.8091 -2.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0586 -4.2991 0.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5855 -5.1568 -2.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7866 -7.4039 -1.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1296 -6.8607 -1.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7743 -6.7089 -0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2117 -5.2847 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5464 -4.2572 -1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9978 -6.0096 -1.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6980 -6.5574 -2.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8952 -7.2693 -1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3130 -5.3585 -2.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2702 -6.6702 -0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2107 -5.9278 1.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3614 -4.2813 0.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1060 -4.4231 2.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1925 -4.0568 1.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6376 -5.9501 3.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6136 -6.8498 2.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6301 -5.7210 -0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0465 -4.2357 -2.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1635 -4.0866 -3.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6107 -3.2628 -4.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0351 -6.6624 -3.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6968 -8.4493 -5.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6006 -8.1573 -6.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9163 -6.0914 -6.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2641 -4.2709 -5.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0558 -1.0177 -3.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2208 -2.7176 -1.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6543 -2.7271 -3.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7279 -1.3867 -2.8522 H 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 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 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 2 0 0 0 0 13 15 1 0 0 0 0 15 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 16 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 23 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 35 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 43 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 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 2 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 64 65 1 0 0 0 0 55 66 1 0 0 0 0 66 67 2 0 0 0 0 66 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 70 72 1 0 0 0 0 72 73 1 0 0 0 0 69 74 1 0 0 0 0 74 75 2 0 0 0 0 74 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 79 80 1 0 0 0 0 77 81 1 0 0 0 0 81 82 2 0 0 0 0 81 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 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 88 89 2 0 0 0 0 89 90 1 0 0 0 0 90 91 2 0 0 0 0 84 92 1 0 0 0 0 92 93 2 0 0 0 0 92 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 95 12 1 0 0 0 0 65 57 1 0 0 0 0 91 86 1 0 0 0 0 64 59 1 0 0 0 0 1 97 1 0 0 0 0 1 98 1 0 0 0 0 1 99 1 0 0 0 0 2100 1 0 0 0 0 2101 1 0 0 0 0 3102 1 6 0 0 0 4103 1 0 0 0 0 4104 1 0 0 0 0 4105 1 0 0 0 0 5106 1 0 0 0 0 5107 1 0 0 0 0 6108 1 0 0 0 0 6109 1 0 0 0 0 7110 1 0 0 0 0 7111 1 0 0 0 0 8112 1 0 0 0 0 8113 1 0 0 0 0 11114 1 0 0 0 0 12115 1 1 0 0 0 15116 1 0 0 0 0 16117 1 1 0 0 0 17118 1 0 0 0 0 17119 1 0 0 0 0 18120 1 0 0 0 0 18121 1 0 0 0 0 19122 1 0 0 0 0 19123 1 0 0 0 0 22124 1 0 0 0 0 23125 1 1 0 0 0 24126 1 0 0 0 0 24127 1 0 0 0 0 27128 1 0 0 0 0 30129 1 0 0 0 0 31130 1 0 0 0 0 31131 1 0 0 0 0 34132 1 0 0 0 0 35133 1 1 0 0 0 36134 1 0 0 0 0 36135 1 0 0 0 0 38136 1 0 0 0 0 38137 1 0 0 0 0 42138 1 0 0 0 0 43139 1 1 0 0 0 44140 1 0 0 0 0 44141 1 0 0 0 0 47142 1 0 0 0 0 50143 1 0 0 0 0 51144 1 0 0 0 0 51145 1 0 0 0 0 54146 1 0 0 0 0 55147 1 1 0 0 0 56148 1 0 0 0 0 56149 1 0 0 0 0 58150 1 0 0 0 0 60151 1 0 0 0 0 61152 1 0 0 0 0 62153 1 0 0 0 0 63154 1 0 0 0 0 65155 1 0 0 0 0 68156 1 0 0 0 0 69157 1 1 0 0 0 70158 1 6 0 0 0 71159 1 0 0 0 0 71160 1 0 0 0 0 71161 1 0 0 0 0 72162 1 0 0 0 0 72163 1 0 0 0 0 73164 1 0 0 0 0 73165 1 0 0 0 0 73166 1 0 0 0 0 76167 1 0 0 0 0 77168 1 1 0 0 0 78169 1 0 0 0 0 78170 1 0 0 0 0 79171 1 0 0 0 0 79172 1 0 0 0 0 80173 1 0 0 0 0 80174 1 0 0 0 0 83175 1 0 0 0 0 84176 1 6 0 0 0 85177 1 0 0 0 0 85178 1 0 0 0 0 87179 1 0 0 0 0 88180 1 0 0 0 0 89181 1 0 0 0 0 90182 1 0 0 0 0 91183 1 0 0 0 0 95184 1 6 0 0 0 96185 1 0 0 0 0 96186 1 0 0 0 0 96187 1 0 0 0 0 M END > <DATABASE_ID> NP0023534 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C1=O)C([H])([H])C1=C([H])C2=C([H])C([H])=C([H])C([H])=C2N1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C(=O)O[H])C([H])([H])C(=O)N([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C63H91N15O18/c1-6-33(3)15-11-14-20-48(80)77-54-35(5)96-63(95)46(25-36-16-9-8-10-17-36)76-58(90)41(22-24-65)72-61(93)53(34(4)7-2)78-60(92)42(27-38-26-37-18-12-13-19-39(37)69-38)70-49(81)31-67-56(88)45(30-52(85)86)75-59(91)43(28-47(66)79)71-50(82)32-68-55(87)44(29-51(83)84)74-57(89)40(21-23-64)73-62(54)94/h8-10,12-13,16-19,26,33-35,40-46,53-54,69H,6-7,11,14-15,20-25,27-32,64-65H2,1-5H3,(H2,66,79)(H,67,88)(H,68,87)(H,70,81)(H,71,82)(H,72,93)(H,73,94)(H,74,89)(H,75,91)(H,76,90)(H,77,80)(H,78,92)(H,83,84)(H,85,86)/t33-,34-,35+,40-,41+,42-,43-,44-,45-,46-,53-,54+/m0/s1 > <INCHI_KEY> UTZGLRKJAFLPQM-UHFFFAOYSA-N > <FORMULA> C63H91N15O18 > <MOLECULAR_WEIGHT> 1346.508 > <EXACT_MASS> 1345.66665115 > <JCHEM_ACCEPTOR_COUNT> 19 > <JCHEM_ATOM_COUNT> 187 > <JCHEM_AVERAGE_POLARIZABILITY> 141.44328368195502 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 17 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-[(3S,6R,9S,12S,18S,21S,27S,30S,33R,34R)-6,30-bis(2-aminoethyl)-3-benzyl-9-[(2S)-butan-2-yl]-21-(carbamoylmethyl)-18-(carboxymethyl)-12-[(1H-indol-2-yl)methyl]-34-methyl-33-[(6S)-6-methyloctanamido]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31-decaazacyclotetratriacontan-27-yl]acetic acid > <ALOGPS_LOGP> -2.75 > <JCHEM_LOGP> -9.030778650332142 > <ALOGPS_LOGS> -5.03 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 3.84807509574316 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.2431723694995087 > <JCHEM_PKA_STRONGEST_BASIC> 9.835675487264101 > <JCHEM_POLAR_SURFACE_AREA> 531.9199999999998 > <JCHEM_REFRACTIVITY> 338.54870000000017 > <JCHEM_ROTATABLE_BOND_COUNT> 23 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.25e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> [(3S,6R,9S,12S,18S,21S,27S,30S,33R,34R)-6,30-bis(2-aminoethyl)-3-benzyl-9-[(2S)-butan-2-yl]-21-(carbamoylmethyl)-18-(carboxymethyl)-12-(1H-indol-2-ylmethyl)-34-methyl-33-[(6S)-6-methyloctanamido]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31-decaazacyclotetratriacontan-27-yl]acetic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0023534 (Brevistin)RDKit 3D 187190 0 0 0 0 0 0 0 0999 V2000 12.2482 -0.1697 6.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8941 -0.1523 5.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0161 0.1800 3.9110 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6714 1.5693 3.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6561 0.3476 3.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8215 -0.8961 3.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4699 -0.7442 2.7162 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6027 -0.4558 1.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3056 -0.2991 0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2519 -0.3174 1.2397 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2568 -0.1296 -0.8218 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0703 0.0359 -1.6075 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2021 1.0240 -2.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0967 0.8076 -3.5875 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4439 2.1813 -2.8519 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0779 3.1233 -1.7823 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2877 4.0057 -1.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5468 4.6934 -2.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7166 5.5403 -2.7530 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8555 3.8499 -2.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6812 3.9549 -3.4856 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8839 4.4250 -1.3512 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2414 5.2925 -0.2825 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8332 6.6063 -0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8276 7.2705 -1.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0185 8.0700 -1.1281 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7859 7.0039 -2.9770 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1996 5.5378 0.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4782 5.1236 1.9181 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0480 6.1629 0.5794 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1338 5.8130 -0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9133 4.6547 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2821 3.6039 0.6039 O 0 0 0 0 0 0 0 0 0 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51 1 0 51 52 1 0 52 53 2 0 52 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 2 0 58 59 1 0 59 60 2 0 60 61 1 0 61 62 2 0 62 63 1 0 63 64 2 0 64 65 1 0 55 66 1 0 66 67 2 0 66 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 70 72 1 0 72 73 1 0 69 74 1 0 74 75 2 0 74 76 1 0 76 77 1 0 77 78 1 0 78 79 1 0 79 80 1 0 77 81 1 0 81 82 2 0 81 83 1 0 83 84 1 0 84 85 1 0 85 86 1 0 86 87 2 0 87 88 1 0 88 89 2 0 89 90 1 0 90 91 2 0 84 92 1 0 92 93 2 0 92 94 1 0 94 95 1 0 95 96 1 0 95 12 1 0 65 57 1 0 91 86 1 0 64 59 1 0 1 97 1 0 1 98 1 0 1 99 1 0 2100 1 0 2101 1 0 3102 1 6 4103 1 0 4104 1 0 4105 1 0 5106 1 0 5107 1 0 6108 1 0 6109 1 0 7110 1 0 7111 1 0 8112 1 0 8113 1 0 11114 1 0 12115 1 1 15116 1 0 16117 1 1 17118 1 0 17119 1 0 18120 1 0 18121 1 0 19122 1 0 19123 1 0 22124 1 0 23125 1 1 24126 1 0 24127 1 0 27128 1 0 30129 1 0 31130 1 0 31131 1 0 34132 1 0 35133 1 1 36134 1 0 36135 1 0 38136 1 0 38137 1 0 42138 1 0 43139 1 1 44140 1 0 44141 1 0 47142 1 0 50143 1 0 51144 1 0 51145 1 0 54146 1 0 55147 1 1 56148 1 0 56149 1 0 58150 1 0 60151 1 0 61152 1 0 62153 1 0 63154 1 0 65155 1 0 68156 1 0 69157 1 1 70158 1 6 71159 1 0 71160 1 0 71161 1 0 72162 1 0 72163 1 0 73164 1 0 73165 1 0 73166 1 0 76167 1 0 77168 1 1 78169 1 0 78170 1 0 79171 1 0 79172 1 0 80173 1 0 80174 1 0 83175 1 0 84176 1 6 85177 1 0 85178 1 0 87179 1 0 88180 1 0 89181 1 0 90182 1 0 91183 1 0 95184 1 6 96185 1 0 96186 1 0 96187 1 0 M END PDB for NP0023534 (Brevistin)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 12.248 -0.170 6.041 0.00 0.00 C+0 HETATM 2 C UNK 0 10.894 -0.152 5.392 0.00 0.00 C+0 HETATM 3 C UNK 0 11.016 0.180 3.911 0.00 0.00 C+0 HETATM 4 C UNK 0 11.671 1.569 3.829 0.00 0.00 C+0 HETATM 5 C UNK 0 9.656 0.348 3.258 0.00 0.00 C+0 HETATM 6 C UNK 0 8.822 -0.896 3.368 0.00 0.00 C+0 HETATM 7 C UNK 0 7.470 -0.744 2.716 0.00 0.00 C+0 HETATM 8 C UNK 0 7.603 -0.456 1.256 0.00 0.00 C+0 HETATM 9 C UNK 0 6.306 -0.299 0.576 0.00 0.00 C+0 HETATM 10 O UNK 0 5.252 -0.317 1.240 0.00 0.00 O+0 HETATM 11 N UNK 0 6.257 -0.130 -0.822 0.00 0.00 N+0 HETATM 12 C UNK 0 5.070 0.036 -1.607 0.00 0.00 C+0 HETATM 13 C UNK 0 5.202 1.024 -2.695 0.00 0.00 C+0 HETATM 14 O UNK 0 6.097 0.808 -3.587 0.00 0.00 O+0 HETATM 15 N UNK 0 4.444 2.181 -2.852 0.00 0.00 N+0 HETATM 16 C UNK 0 4.078 3.123 -1.782 0.00 0.00 C+0 HETATM 17 C UNK 0 5.288 4.006 -1.612 0.00 0.00 C+0 HETATM 18 C UNK 0 5.547 4.693 -2.941 0.00 0.00 C+0 HETATM 19 N UNK 0 6.717 5.540 -2.753 0.00 0.00 N+0 HETATM 20 C UNK 0 2.856 3.850 -2.202 0.00 0.00 C+0 HETATM 21 O UNK 0 2.681 3.955 -3.486 0.00 0.00 O+0 HETATM 22 N UNK 0 1.884 4.425 -1.351 0.00 0.00 N+0 HETATM 23 C UNK 0 2.241 5.293 -0.283 0.00 0.00 C+0 HETATM 24 C UNK 0 2.833 6.606 -0.787 0.00 0.00 C+0 HETATM 25 C UNK 0 1.828 7.271 -1.630 0.00 0.00 C+0 HETATM 26 O UNK 0 1.018 8.070 -1.128 0.00 0.00 O+0 HETATM 27 O UNK 0 1.786 7.004 -2.977 0.00 0.00 O+0 HETATM 28 C UNK 0 1.200 5.538 0.732 0.00 0.00 C+0 HETATM 29 O UNK 0 1.478 5.124 1.918 0.00 0.00 O+0 HETATM 30 N UNK 0 -0.048 6.163 0.579 0.00 0.00 N+0 HETATM 31 C UNK 0 -1.134 5.813 -0.297 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.913 4.655 0.214 0.00 0.00 C+0 HETATM 33 O UNK 0 -1.282 3.604 0.604 0.00 0.00 O+0 HETATM 34 N UNK 0 -3.304 4.636 0.299 0.00 0.00 N+0 HETATM 35 C UNK 0 -4.176 5.719 0.703 0.00 0.00 C+0 HETATM 36 C UNK 0 -5.123 5.984 -0.404 0.00 0.00 C+0 HETATM 37 C UNK 0 -6.076 7.090 -0.141 0.00 0.00 C+0 HETATM 38 N UNK 0 -5.770 8.034 0.851 0.00 0.00 N+0 HETATM 39 O UNK 0 -7.117 7.092 -0.856 0.00 0.00 O+0 HETATM 40 C UNK 0 -4.741 5.484 2.040 0.00 0.00 C+0 HETATM 41 O UNK 0 -3.792 5.583 2.928 0.00 0.00 O+0 HETATM 42 N UNK 0 -6.013 5.197 2.508 0.00 0.00 N+0 HETATM 43 C UNK 0 -6.898 4.083 2.400 0.00 0.00 C+0 HETATM 44 C UNK 0 -8.281 4.496 2.972 0.00 0.00 C+0 HETATM 45 C UNK 0 -8.865 5.623 2.249 0.00 0.00 C+0 HETATM 46 O UNK 0 -8.519 6.811 2.401 0.00 0.00 O+0 HETATM 47 O UNK 0 -9.890 5.405 1.309 0.00 0.00 O+0 HETATM 48 C UNK 0 -7.177 3.506 1.100 0.00 0.00 C+0 HETATM 49 O UNK 0 -7.818 4.196 0.257 0.00 0.00 O+0 HETATM 50 N UNK 0 -6.797 2.210 0.668 0.00 0.00 N+0 HETATM 51 C UNK 0 -5.498 1.595 0.922 0.00 0.00 C+0 HETATM 52 C UNK 0 -5.629 0.376 1.749 0.00 0.00 C+0 HETATM 53 O UNK 0 -6.254 0.576 2.856 0.00 0.00 O+0 HETATM 54 N UNK 0 -5.180 -0.912 1.501 0.00 0.00 N+0 HETATM 55 C UNK 0 -5.348 -1.781 0.381 0.00 0.00 C+0 HETATM 56 C UNK 0 -6.545 -1.406 -0.415 0.00 0.00 C+0 HETATM 57 C UNK 0 -7.784 -1.470 0.376 0.00 0.00 C+0 HETATM 58 C UNK 0 -7.887 -1.872 1.683 0.00 0.00 C+0 HETATM 59 C UNK 0 -9.184 -1.780 2.109 0.00 0.00 C+0 HETATM 60 C UNK 0 -9.796 -2.051 3.313 0.00 0.00 C+0 HETATM 61 C UNK 0 -11.162 -1.853 3.477 0.00 0.00 C+0 HETATM 62 C UNK 0 -11.856 -1.386 2.397 0.00 0.00 C+0 HETATM 63 C UNK 0 -11.253 -1.112 1.189 0.00 0.00 C+0 HETATM 64 C UNK 0 -9.886 -1.305 1.012 0.00 0.00 C+0 HETATM 65 N UNK 0 -9.038 -1.127 -0.003 0.00 0.00 N+0 HETATM 66 C UNK 0 -4.111 -1.829 -0.485 0.00 0.00 C+0 HETATM 67 O UNK 0 -3.472 -0.712 -0.498 0.00 0.00 O+0 HETATM 68 N UNK 0 -3.623 -2.875 -1.224 0.00 0.00 N+0 HETATM 69 C UNK 0 -2.950 -4.115 -0.799 0.00 0.00 C+0 HETATM 70 C UNK 0 -3.649 -5.300 -1.486 0.00 0.00 C+0 HETATM 71 C UNK 0 -3.055 -6.617 -1.128 0.00 0.00 C+0 HETATM 72 C UNK 0 -5.098 -5.246 -1.121 0.00 0.00 C+0 HETATM 73 C UNK 0 -5.918 -6.344 -1.719 0.00 0.00 C+0 HETATM 74 C UNK 0 -1.543 -4.091 -1.253 0.00 0.00 C+0 HETATM 75 O UNK 0 -1.248 -2.897 -1.714 0.00 0.00 O+0 HETATM 76 N UNK 0 -0.539 -5.041 -1.284 0.00 0.00 N+0 HETATM 77 C UNK 0 0.297 -5.706 -0.368 0.00 0.00 C+0 HETATM 78 C UNK 0 0.598 -5.110 0.963 0.00 0.00 C+0 HETATM 79 C UNK 0 -0.525 -4.824 1.883 0.00 0.00 C+0 HETATM 80 N UNK 0 -1.281 -6.022 2.176 0.00 0.00 N+0 HETATM 81 C UNK 0 1.603 -6.137 -1.038 0.00 0.00 C+0 HETATM 82 O UNK 0 1.648 -7.391 -1.296 0.00 0.00 O+0 HETATM 83 N UNK 0 2.689 -5.377 -1.378 0.00 0.00 N+0 HETATM 84 C UNK 0 2.937 -4.239 -2.203 0.00 0.00 C+0 HETATM 85 C UNK 0 2.261 -4.201 -3.556 0.00 0.00 C+0 HETATM 86 C UNK 0 2.619 -5.305 -4.442 0.00 0.00 C+0 HETATM 87 C UNK 0 1.895 -6.467 -4.449 0.00 0.00 C+0 HETATM 88 C UNK 0 2.236 -7.519 -5.308 0.00 0.00 C+0 HETATM 89 C UNK 0 3.316 -7.362 -6.146 0.00 0.00 C+0 HETATM 90 C UNK 0 4.080 -6.195 -6.172 0.00 0.00 C+0 HETATM 91 C UNK 0 3.683 -5.194 -5.292 0.00 0.00 C+0 HETATM 92 C UNK 0 2.838 -2.924 -1.516 0.00 0.00 C+0 HETATM 93 O UNK 0 1.697 -2.600 -1.034 0.00 0.00 O+0 HETATM 94 O UNK 0 3.853 -2.031 -1.352 0.00 0.00 O+0 HETATM 95 C UNK 0 4.622 -1.300 -2.230 0.00 0.00 C+0 HETATM 96 C UNK 0 5.892 -2.050 -2.569 0.00 0.00 C+0 HETATM 97 H UNK 0 12.413 0.742 6.657 0.00 0.00 H+0 HETATM 98 H UNK 0 13.001 -0.231 5.216 0.00 0.00 H+0 HETATM 99 H UNK 0 12.314 -1.068 6.722 0.00 0.00 H+0 HETATM 100 H UNK 0 10.472 -1.187 5.449 0.00 0.00 H+0 HETATM 101 H UNK 0 10.207 0.590 5.833 0.00 0.00 H+0 HETATM 102 H UNK 0 11.669 -0.536 3.386 0.00 0.00 H+0 HETATM 103 H UNK 0 11.050 2.247 4.476 0.00 0.00 H+0 HETATM 104 H UNK 0 11.625 1.861 2.753 0.00 0.00 H+0 HETATM 105 H UNK 0 12.684 1.574 4.232 0.00 0.00 H+0 HETATM 106 H UNK 0 9.135 1.156 3.828 0.00 0.00 H+0 HETATM 107 H UNK 0 9.869 0.659 2.212 0.00 0.00 H+0 HETATM 108 H UNK 0 9.387 -1.732 2.898 0.00 0.00 H+0 HETATM 109 H UNK 0 8.702 -1.137 4.450 0.00 0.00 H+0 HETATM 110 H UNK 0 6.930 0.052 3.266 0.00 0.00 H+0 HETATM 111 H UNK 0 6.942 -1.715 2.858 0.00 0.00 H+0 HETATM 112 H UNK 0 8.172 0.500 1.155 0.00 0.00 H+0 HETATM 113 H UNK 0 8.242 -1.245 0.775 0.00 0.00 H+0 HETATM 114 H UNK 0 7.166 -0.114 -1.352 0.00 0.00 H+0 HETATM 115 H UNK 0 4.241 0.264 -0.889 0.00 0.00 H+0 HETATM 116 H UNK 0 4.092 2.430 -3.823 0.00 0.00 H+0 HETATM 117 H UNK 0 3.905 2.488 -0.876 0.00 0.00 H+0 HETATM 118 H UNK 0 5.264 4.681 -0.761 0.00 0.00 H+0 HETATM 119 H UNK 0 6.161 3.310 -1.432 0.00 0.00 H+0 HETATM 120 H UNK 0 4.702 5.305 -3.263 0.00 0.00 H+0 HETATM 121 H UNK 0 5.796 3.885 -3.661 0.00 0.00 H+0 HETATM 122 H UNK 0 7.542 4.894 -2.865 0.00 0.00 H+0 HETATM 123 H UNK 0 6.649 5.898 -1.757 0.00 0.00 H+0 HETATM 124 H UNK 0 0.890 4.147 -1.577 0.00 0.00 H+0 HETATM 125 H UNK 0 3.111 4.774 0.235 0.00 0.00 H+0 HETATM 126 H UNK 0 3.705 6.398 -1.407 0.00 0.00 H+0 HETATM 127 H UNK 0 3.129 7.243 0.084 0.00 0.00 H+0 HETATM 128 H UNK 0 1.336 7.596 -3.656 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.245 7.024 1.200 0.00 0.00 H+0 HETATM 130 H UNK 0 -1.877 6.665 -0.369 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.830 5.695 -1.371 0.00 0.00 H+0 HETATM 132 H UNK 0 -3.790 3.738 0.039 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.518 6.648 0.754 0.00 0.00 H+0 HETATM 134 H UNK 0 -5.567 5.088 -0.858 0.00 0.00 H+0 HETATM 135 H UNK 0 -4.473 6.395 -1.244 0.00 0.00 H+0 HETATM 136 H UNK 0 -6.108 7.950 1.829 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.179 8.879 0.649 0.00 0.00 H+0 HETATM 138 H UNK 0 -6.445 5.988 3.114 0.00 0.00 H+0 HETATM 139 H UNK 0 -6.621 3.263 3.152 0.00 0.00 H+0 HETATM 140 H UNK 0 -8.221 4.621 4.074 0.00 0.00 H+0 HETATM 141 H UNK 0 -8.920 3.598 2.807 0.00 0.00 H+0 HETATM 142 H UNK 0 -9.917 5.975 0.450 0.00 0.00 H+0 HETATM 143 H UNK 0 -7.470 1.598 0.112 0.00 0.00 H+0 HETATM 144 H UNK 0 -5.043 1.444 -0.063 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.910 2.312 1.554 0.00 0.00 H+0 HETATM 146 H UNK 0 -4.586 -1.368 2.295 0.00 0.00 H+0 HETATM 147 H UNK 0 -5.496 -2.845 0.720 0.00 0.00 H+0 HETATM 148 H UNK 0 -6.628 -1.982 -1.373 0.00 0.00 H+0 HETATM 149 H UNK 0 -6.455 -0.340 -0.775 0.00 0.00 H+0 HETATM 150 H UNK 0 -7.096 -2.227 2.335 0.00 0.00 H+0 HETATM 151 H UNK 0 -9.265 -2.425 4.181 0.00 0.00 H+0 HETATM 152 H UNK 0 -11.639 -2.071 4.437 0.00 0.00 H+0 HETATM 153 H UNK 0 -12.936 -1.235 2.542 0.00 0.00 H+0 HETATM 154 H UNK 0 -11.838 -0.747 0.373 0.00 0.00 H+0 HETATM 155 H UNK 0 -9.259 -0.783 -0.958 0.00 0.00 H+0 HETATM 156 H UNK 0 -3.706 -2.809 -2.289 0.00 0.00 H+0 HETATM 157 H UNK 0 -3.059 -4.299 0.257 0.00 0.00 H+0 HETATM 158 H UNK 0 -3.586 -5.157 -2.606 0.00 0.00 H+0 HETATM 159 H UNK 0 -3.787 -7.404 -1.407 0.00 0.00 H+0 HETATM 160 H UNK 0 -2.130 -6.861 -1.720 0.00 0.00 H+0 HETATM 161 H UNK 0 -2.774 -6.709 -0.077 0.00 0.00 H+0 HETATM 162 H UNK 0 -5.212 -5.285 -0.017 0.00 0.00 H+0 HETATM 163 H UNK 0 -5.546 -4.257 -1.432 0.00 0.00 H+0 HETATM 164 H UNK 0 -6.998 -6.010 -1.686 0.00 0.00 H+0 HETATM 165 H UNK 0 -5.698 -6.557 -2.763 0.00 0.00 H+0 HETATM 166 H UNK 0 -5.895 -7.269 -1.084 0.00 0.00 H+0 HETATM 167 H UNK 0 -0.313 -5.359 -2.327 0.00 0.00 H+0 HETATM 168 H UNK 0 -0.270 -6.670 -0.105 0.00 0.00 H+0 HETATM 169 H UNK 0 1.211 -5.928 1.510 0.00 0.00 H+0 HETATM 170 H UNK 0 1.361 -4.281 0.941 0.00 0.00 H+0 HETATM 171 H UNK 0 -0.106 -4.423 2.864 0.00 0.00 H+0 HETATM 172 H UNK 0 -1.192 -4.057 1.479 0.00 0.00 H+0 HETATM 173 H UNK 0 -1.638 -5.950 3.159 0.00 0.00 H+0 HETATM 174 H UNK 0 -0.614 -6.850 2.213 0.00 0.00 H+0 HETATM 175 H UNK 0 3.630 -5.721 -0.902 0.00 0.00 H+0 HETATM 176 H UNK 0 4.046 -4.236 -2.533 0.00 0.00 H+0 HETATM 177 H UNK 0 1.163 -4.087 -3.471 0.00 0.00 H+0 HETATM 178 H UNK 0 2.611 -3.263 -4.114 0.00 0.00 H+0 HETATM 179 H UNK 0 1.035 -6.662 -3.830 0.00 0.00 H+0 HETATM 180 H UNK 0 1.697 -8.449 -5.346 0.00 0.00 H+0 HETATM 181 H UNK 0 3.601 -8.157 -6.819 0.00 0.00 H+0 HETATM 182 H UNK 0 4.916 -6.091 -6.829 0.00 0.00 H+0 HETATM 183 H UNK 0 4.264 -4.271 -5.290 0.00 0.00 H+0 HETATM 184 H UNK 0 4.056 -1.018 -3.132 0.00 0.00 H+0 HETATM 185 H UNK 0 6.221 -2.718 -1.755 0.00 0.00 H+0 HETATM 186 H UNK 0 5.654 -2.727 -3.442 0.00 0.00 H+0 HETATM 187 H UNK 0 6.728 -1.387 -2.852 0.00 0.00 H+0 CONECT 1 2 97 98 99 CONECT 2 1 3 100 101 CONECT 3 2 4 5 102 CONECT 4 3 103 104 105 CONECT 5 3 6 106 107 CONECT 6 5 7 108 109 CONECT 7 6 8 110 111 CONECT 8 7 9 112 113 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 114 CONECT 12 11 13 95 115 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 116 CONECT 16 15 17 20 117 CONECT 17 16 18 118 119 CONECT 18 17 19 120 121 CONECT 19 18 122 123 CONECT 20 16 21 22 CONECT 21 20 CONECT 22 20 23 124 CONECT 23 22 24 28 125 CONECT 24 23 25 126 127 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 128 CONECT 28 23 29 30 CONECT 29 28 CONECT 30 28 31 129 CONECT 31 30 32 130 131 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 132 CONECT 35 34 36 40 133 CONECT 36 35 37 134 135 CONECT 37 36 38 39 CONECT 38 37 136 137 CONECT 39 37 CONECT 40 35 41 42 CONECT 41 40 CONECT 42 40 43 138 CONECT 43 42 44 48 139 CONECT 44 43 45 140 141 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 142 CONECT 48 43 49 50 CONECT 49 48 CONECT 50 48 51 143 CONECT 51 50 52 144 145 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 146 CONECT 55 54 56 66 147 CONECT 56 55 57 148 149 CONECT 57 56 58 65 CONECT 58 57 59 150 CONECT 59 58 60 64 CONECT 60 59 61 151 CONECT 61 60 62 152 CONECT 62 61 63 153 CONECT 63 62 64 154 CONECT 64 63 65 59 CONECT 65 64 57 155 CONECT 66 55 67 68 CONECT 67 66 CONECT 68 66 69 156 CONECT 69 68 70 74 157 CONECT 70 69 71 72 158 CONECT 71 70 159 160 161 CONECT 72 70 73 162 163 CONECT 73 72 164 165 166 CONECT 74 69 75 76 CONECT 75 74 CONECT 76 74 77 167 CONECT 77 76 78 81 168 CONECT 78 77 79 169 170 CONECT 79 78 80 171 172 CONECT 80 79 173 174 CONECT 81 77 82 83 CONECT 82 81 CONECT 83 81 84 175 CONECT 84 83 85 92 176 CONECT 85 84 86 177 178 CONECT 86 85 87 91 CONECT 87 86 88 179 CONECT 88 87 89 180 CONECT 89 88 90 181 CONECT 90 89 91 182 CONECT 91 90 86 183 CONECT 92 84 93 94 CONECT 93 92 CONECT 94 92 95 CONECT 95 94 96 12 184 CONECT 96 95 185 186 187 CONECT 97 1 CONECT 98 1 CONECT 99 1 CONECT 100 2 CONECT 101 2 CONECT 102 3 CONECT 103 4 CONECT 104 4 CONECT 105 4 CONECT 106 5 CONECT 107 5 CONECT 108 6 CONECT 109 6 CONECT 110 7 CONECT 111 7 CONECT 112 8 CONECT 113 8 CONECT 114 11 CONECT 115 12 CONECT 116 15 CONECT 117 16 CONECT 118 17 CONECT 119 17 CONECT 120 18 CONECT 121 18 CONECT 122 19 CONECT 123 19 CONECT 124 22 CONECT 125 23 CONECT 126 24 CONECT 127 24 CONECT 128 27 CONECT 129 30 CONECT 130 31 CONECT 131 31 CONECT 132 34 CONECT 133 35 CONECT 134 36 CONECT 135 36 CONECT 136 38 CONECT 137 38 CONECT 138 42 CONECT 139 43 CONECT 140 44 CONECT 141 44 CONECT 142 47 CONECT 143 50 CONECT 144 51 CONECT 145 51 CONECT 146 54 CONECT 147 55 CONECT 148 56 CONECT 149 56 CONECT 150 58 CONECT 151 60 CONECT 152 61 CONECT 153 62 CONECT 154 63 CONECT 155 65 CONECT 156 68 CONECT 157 69 CONECT 158 70 CONECT 159 71 CONECT 160 71 CONECT 161 71 CONECT 162 72 CONECT 163 72 CONECT 164 73 CONECT 165 73 CONECT 166 73 CONECT 167 76 CONECT 168 77 CONECT 169 78 CONECT 170 78 CONECT 171 79 CONECT 172 79 CONECT 173 80 CONECT 174 80 CONECT 175 83 CONECT 176 84 CONECT 177 85 CONECT 178 85 CONECT 179 87 CONECT 180 88 CONECT 181 89 CONECT 182 90 CONECT 183 91 CONECT 184 95 CONECT 185 96 CONECT 186 96 CONECT 187 96 MASTER 0 0 0 0 0 0 0 0 187 0 380 0 END SMILES for NP0023534 (Brevistin)[H]OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C1=O)C([H])([H])C1=C([H])C2=C([H])C([H])=C([H])C([H])=C2N1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C(=O)O[H])C([H])([H])C(=O)N([H])[H] INCHI for NP0023534 (Brevistin)InChI=1S/C63H91N15O18/c1-6-33(3)15-11-14-20-48(80)77-54-35(5)96-63(95)46(25-36-16-9-8-10-17-36)76-58(90)41(22-24-65)72-61(93)53(34(4)7-2)78-60(92)42(27-38-26-37-18-12-13-19-39(37)69-38)70-49(81)31-67-56(88)45(30-52(85)86)75-59(91)43(28-47(66)79)71-50(82)32-68-55(87)44(29-51(83)84)74-57(89)40(21-23-64)73-62(54)94/h8-10,12-13,16-19,26,33-35,40-46,53-54,69H,6-7,11,14-15,20-25,27-32,64-65H2,1-5H3,(H2,66,79)(H,67,88)(H,68,87)(H,70,81)(H,71,82)(H,72,93)(H,73,94)(H,74,89)(H,75,91)(H,76,90)(H,77,80)(H,78,92)(H,83,84)(H,85,86)/t33-,34-,35+,40-,41+,42-,43-,44-,45-,46-,53-,54+/m0/s1 3D Structure for NP0023534 (Brevistin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C63H91N15O18 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1346.5080 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1345.66665 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-[(3S,6R,9S,12S,18S,21S,27S,30S,33R,34R)-6,30-bis(2-aminoethyl)-3-benzyl-9-[(2S)-butan-2-yl]-21-(carbamoylmethyl)-18-(carboxymethyl)-12-[(1H-indol-2-yl)methyl]-34-methyl-33-[(6S)-6-methyloctanamido]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31-decaazacyclotetratriacontan-27-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | [(3S,6R,9S,12S,18S,21S,27S,30S,33R,34R)-6,30-bis(2-aminoethyl)-3-benzyl-9-[(2S)-butan-2-yl]-21-(carbamoylmethyl)-18-(carboxymethyl)-12-(1H-indol-2-ylmethyl)-34-methyl-33-[(6S)-6-methyloctanamido]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31-decaazacyclotetratriacontan-27-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCC(C)CCCCC(=O)NC1C(C)OC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCN)NC(=O)C(NC(=O)C(CC2=CC3=CC=CC=C3N2)NC(=O)CNC(=O)C(CC(O)=O)NC(=O)C(CC(N)=O)NC(=O)CNC(=O)C(CC(O)=O)NC(=O)C(CCN)NC1=O)C(C)CC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C63H91N15O18/c1-6-33(3)15-11-14-20-48(80)77-54-35(5)96-63(95)46(25-36-16-9-8-10-17-36)76-58(90)41(22-24-65)72-61(93)53(34(4)7-2)78-60(92)42(27-38-26-37-18-12-13-19-39(37)69-38)70-49(81)31-67-56(88)45(30-52(85)86)75-59(91)43(28-47(66)79)71-50(82)32-68-55(87)44(29-51(83)84)74-57(89)40(21-23-64)73-62(54)94/h8-10,12-13,16-19,26,33-35,40-46,53-54,69H,6-7,11,14-15,20-25,27-32,64-65H2,1-5H3,(H2,66,79)(H,67,88)(H,68,87)(H,70,81)(H,71,82)(H,72,93)(H,73,94)(H,74,89)(H,75,91)(H,76,90)(H,77,80)(H,78,92)(H,83,84)(H,85,86) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | UTZGLRKJAFLPQM-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA021145 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78444928 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139589170 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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