Showing NP-Card for callipeltin L (NP0025084)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:17:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:49:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025084 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | callipeltin L | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | callipeltin L is found in Latrunculia sp. It was first documented in 2007 (D'Auria, M. V., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025084 ( callipeltin L)Mrv1652306192119173D 219220 0 0 0 0 999 V2000 4.9767 7.0584 -2.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5388 6.0688 -1.3447 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7281 5.7471 -0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9230 4.8178 -2.0033 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2709 3.8301 -1.0124 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2820 2.9415 -0.4325 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1984 2.0926 0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1180 1.2727 0.7372 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8967 1.9717 1.4672 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0607 1.0526 2.6991 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7047 0.4890 3.1396 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7970 -0.4935 4.3056 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7434 -1.4803 4.2110 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5730 -1.2663 4.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1237 -0.1467 4.7275 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3271 -2.3477 4.1678 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2132 3.2036 1.8281 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7889 4.1469 2.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0034 4.1979 2.8385 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8215 5.1961 3.2439 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4725 4.6241 3.3334 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0623 4.1849 4.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4536 4.4476 5.6016 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4259 3.4815 4.4224 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4926 2.3284 3.5134 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3914 2.2857 2.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9398 3.2221 1.4880 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8854 0.9579 1.5072 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9463 0.6134 0.4391 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6389 -0.6991 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1836 -1.6492 0.7120 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4170 -0.8921 -0.9418 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2364 -0.7400 -2.2107 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0775 -2.2864 -0.8766 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1119 -3.2993 -1.2337 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7571 -2.5927 0.4897 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1791 -2.0066 0.5523 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2268 -2.7870 -0.2537 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4320 -1.9149 -0.6171 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0378 -0.8755 -1.5494 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6468 -1.0299 -2.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8940 -0.1905 -3.4497 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0520 -2.1383 -3.4591 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6955 -4.0126 0.8080 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9656 -4.5030 2.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5031 -3.8300 2.9483 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6262 -6.0013 2.2345 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8910 -6.5205 3.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2607 -6.2674 1.7734 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8308 -5.6998 2.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7266 -4.9109 3.3292 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2022 -6.0742 1.8406 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4179 -7.5831 1.9746 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3809 -5.5676 0.3971 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8850 -4.2395 0.2415 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8191 -5.6618 -0.1876 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7082 -5.7457 -1.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7768 -4.4844 0.1328 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2090 -4.2804 1.5960 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8940 -5.5137 2.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1723 -3.0902 1.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3529 1.1064 1.0032 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8096 -0.0896 0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3412 1.4331 2.1612 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8056 1.5220 1.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2501 0.4851 3.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3826 1.0902 4.5709 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0806 -0.7269 3.2862 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5862 4.5051 4.3335 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7790 5.2172 3.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8321 3.8661 4.6834 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7924 6.5169 2.4581 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1475 7.2041 2.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2657 6.3198 1.1406 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2416 2.9609 -1.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5512 1.8180 -2.1448 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9927 3.4918 -2.0925 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5296 4.8052 -1.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1126 2.7274 -3.0214 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3851 2.8685 -2.6897 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2612 1.9761 -3.5648 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7141 2.0046 -3.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5381 1.3119 -3.9872 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1485 2.5712 -2.1547 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3953 3.2448 -4.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1657 4.4176 -4.7649 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9464 2.4468 -5.4016 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3051 1.0111 -5.3926 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0809 0.1495 -5.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9596 0.6541 -6.1879 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2246 -1.2298 -5.6200 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8209 -2.0956 -6.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4330 -1.8370 -4.9996 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2672 -3.3042 -4.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6575 -1.6955 -5.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6406 -2.4308 -5.8779 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5658 -0.6990 -6.8328 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4918 0.6630 -6.3489 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5170 1.5154 -7.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4868 2.5207 -7.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5031 3.3266 -8.9049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 3.1328 -9.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6063 3.9441 -10.9946 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5866 2.1420 -9.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5693 1.3342 -8.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7505 6.6261 -3.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3791 7.9736 -1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1294 7.3439 -3.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7672 6.5611 -0.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4205 5.1654 0.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4957 5.1811 -0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1894 6.6667 -0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6863 4.3011 -2.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1706 5.1579 -2.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7745 4.3625 -0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1612 2.8503 -0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2030 1.4748 0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7263 0.2160 2.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5272 1.5919 3.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0447 1.3112 3.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2391 0.0001 2.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7566 -1.0218 4.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7494 0.0359 5.2638 H 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[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@]1([H])OC(=O)[C@@]([H])(N(C(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(N(C(=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])(N([H])C(=O)[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C(=O)N([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C67H114N18O20/c1-29(2)27-31(5)50(90)34(8)55(94)76-35(9)56(95)77-41(17-15-25-74-66(70)71)51(91)52(92)62(101)80-46(32(6)33(7)54(69)93)59(98)81-48(38(12)87)61(100)82-47(37(11)86)60(99)78-42(18-16-26-75-67(72)73)57(96)79-43(28-30(3)4)63(102)85(14)44(23-24-45(68)89)58(97)83-49-53(39-19-21-40(88)22-20-39)105-65(104)36(10)84(13)64(49)103/h19-22,29-38,41-44,46-53,86-88,90-92H,15-18,23-28H2,1-14H3,(H2,68,89)(H2,69,93)(H,76,94)(H,77,95)(H,78,99)(H,79,96)(H,80,101)(H,81,98)(H,82,100)(H,83,97)(H4,70,71,74)(H4,72,73,75)/t31-,32+,33-,34-,35-,36+,37-,38-,41+,42-,43+,44+,46-,47-,48-,49-,50-,51-,52-,53+/m1/s1 > <INCHI_KEY> CBROCDVQXVHLGZ-XJZYKZKKSA-N > <FORMULA> C67H114N18O20 > <MOLECULAR_WEIGHT> 1491.755 > <EXACT_MASS> 1490.845678143 > <JCHEM_ACCEPTOR_COUNT> 25 > <JCHEM_ATOM_COUNT> 219 > <JCHEM_AVERAGE_POLARIZABILITY> 152.3521387809086 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 22 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R,3S,4R)-N-[(1R,2R)-1-{[(1R,2R)-1-{[(1R)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(3S,6R,7S)-7-(4-hydroxyphenyl)-3,4-dimethyl-2,5-dioxo-1,4-oxazepan-6-yl]carbamoyl}propyl](methyl)carbamoyl}-3-methylbutyl]carbamoyl}butyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-hydroxypropyl]-2-[(2R,3R,4S)-7-carbamimidamido-2,3-dihydroxy-4-[(2R)-2-[(2R,3R,4R)-3-hydroxy-2,4,6-trimethylheptanamido]propanamido]heptanamido]-3,4-dimethylpentanediamide > <ALOGPS_LOGP> -0.04 > <JCHEM_LOGP> -7.300025327275232 > <ALOGPS_LOGS> -4.28 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 2 > <JCHEM_PKA> 11.610360256260876 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.461195458983664 > <JCHEM_PKA_STRONGEST_BASIC> 11.941070670995979 > <JCHEM_POLAR_SURFACE_AREA> 631.0800000000002 > <JCHEM_REFRACTIVITY> 396.5139000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 43 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.78e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R,3S,4R)-N-[(1R,2R)-1-{[(1R,2R)-1-{[(1R)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(3S,6R,7S)-7-(4-hydroxyphenyl)-3,4-dimethyl-2,5-dioxo-1,4-oxazepan-6-yl]carbamoyl}propyl](methyl)carbamoyl}-3-methylbutyl]carbamoyl}butyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-hydroxypropyl]-2-[(2R,3R,4S)-7-carbamimidamido-2,3-dihydroxy-4-[(2R)-2-[(2R,3R,4R)-3-hydroxy-2,4,6-trimethylheptanamido]propanamido]heptanamido]-3,4-dimethylpentanediamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025084 ( callipeltin L)RDKit 3D 219220 0 0 0 0 0 0 0 0999 V2000 4.9767 7.0584 -2.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5388 6.0688 -1.3447 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7281 5.7471 -0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9230 4.8178 -2.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 3.8301 -1.0124 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2820 2.9415 -0.4325 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1984 2.0926 0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1180 1.2727 0.7372 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8967 1.9717 1.4672 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0607 1.0526 2.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7047 0.4890 3.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7970 -0.4935 4.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7434 -1.4803 4.2110 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5730 -1.2663 4.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1237 -0.1467 4.7275 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3271 -2.3477 4.1678 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2132 3.2036 1.8281 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7889 4.1469 2.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0034 4.1979 2.8385 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8215 5.1961 3.2439 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4725 4.6241 3.3334 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0623 4.1849 4.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4536 4.4476 5.6016 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4259 3.4815 4.4224 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4926 2.3284 3.5134 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3914 2.2857 2.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9398 3.2221 1.4880 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8854 0.9579 1.5072 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9463 0.6134 0.4391 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6389 -0.6991 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1836 -1.6492 0.7120 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4170 -0.8921 -0.9418 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2364 -0.7400 -2.2107 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0775 -2.2864 -0.8766 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1119 -3.2993 -1.2337 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7571 -2.5927 0.4897 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1791 -2.0066 0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2268 -2.7870 -0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4320 -1.9149 -0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0378 -0.8755 -1.5494 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6468 -1.0299 -2.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8940 -0.1905 -3.4497 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0520 -2.1383 -3.4591 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6955 -4.0126 0.8080 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9656 -4.5030 2.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5031 -3.8300 2.9483 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6262 -6.0013 2.2345 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8910 -6.5205 3.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2607 -6.2674 1.7734 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8308 -5.6998 2.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7266 -4.9109 3.3292 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2022 -6.0742 1.8406 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4179 -7.5831 1.9746 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3809 -5.5676 0.3971 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8850 -4.2395 0.2415 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8191 -5.6618 -0.1876 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7082 -5.7457 -1.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7768 -4.4844 0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2090 -4.2804 1.5960 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8940 -5.5137 2.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1723 -3.0902 1.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3529 1.1064 1.0032 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8096 -0.0896 0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3412 1.4331 2.1612 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8056 1.5220 1.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2501 0.4851 3.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3826 1.0902 4.5709 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0806 -0.7269 3.2862 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5862 4.5051 4.3335 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7790 5.2172 3.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8321 3.8661 4.6834 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7924 6.5169 2.4581 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1475 7.2041 2.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2657 6.3198 1.1406 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2416 2.9609 -1.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5512 1.8180 -2.1448 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9927 3.4918 -2.0925 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5296 4.8052 -1.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1126 2.7274 -3.0214 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3851 2.8685 -2.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2612 1.9761 -3.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7141 2.0046 -3.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5381 1.3119 -3.9872 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1485 2.5712 -2.1547 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3953 3.2448 -4.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1657 4.4176 -4.7649 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9464 2.4468 -5.4016 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3051 1.0111 -5.3926 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0809 0.1495 -5.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9596 0.6541 -6.1879 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2246 -1.2298 -5.6200 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8209 -2.0956 -6.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4330 -1.8370 -4.9996 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2672 -3.3042 -4.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6575 -1.6955 -5.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6406 -2.4308 -5.8779 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5658 -0.6990 -6.8328 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4918 0.6630 -6.3489 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5170 1.5154 -7.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4868 2.5207 -7.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5031 3.3266 -8.9049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 3.1328 -9.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6063 3.9441 -10.9946 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5866 2.1420 -9.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5693 1.3342 -8.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7505 6.6261 -3.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3791 7.9736 -1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1294 7.3439 -3.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7672 6.5611 -0.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4205 5.1654 0.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4957 5.1811 -0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1894 6.6667 -0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6863 4.3011 -2.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1706 5.1579 -2.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7745 4.3625 -0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1612 2.8503 -0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2030 1.4748 0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7263 0.2160 2.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5272 1.5919 3.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0447 1.3112 3.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2391 0.0001 2.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7566 -1.0218 4.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7494 0.0359 5.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0536 -2.4186 3.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1239 -0.3735 4.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9191 -3.2459 3.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3340 -2.2880 4.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2090 3.2474 1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1830 5.3988 4.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0457 4.4658 2.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5418 2.9968 5.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4766 1.4175 3.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8326 0.1579 2.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5390 1.3657 -0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1721 -0.1067 -0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7138 -1.5863 -2.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8170 -2.3393 -1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5635 -3.3452 -0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1892 -2.1113 1.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1321 -0.9634 0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.9718 1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7883 -3.2105 -1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5737 -3.6369 0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2330 -2.5306 -1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8411 -1.4514 0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8984 0.0317 -1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6469 0.5748 -2.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8658 -2.6465 -3.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7692 -2.2630 -4.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1701 -4.5980 0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2807 -6.5446 1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6195 -7.5782 3.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9519 -6.4198 3.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3251 -5.9689 4.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1303 -6.9201 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C UNK 0 1.705 0.489 3.140 0.00 0.00 C+0 HETATM 12 C UNK 0 1.797 -0.494 4.306 0.00 0.00 C+0 HETATM 13 N UNK 0 0.743 -1.480 4.211 0.00 0.00 N+0 HETATM 14 C UNK 0 -0.573 -1.266 4.398 0.00 0.00 C+0 HETATM 15 N UNK 0 -1.124 -0.147 4.728 0.00 0.00 N+0 HETATM 16 N UNK 0 -1.327 -2.348 4.168 0.00 0.00 N+0 HETATM 17 N UNK 0 2.213 3.204 1.828 0.00 0.00 N+0 HETATM 18 C UNK 0 2.789 4.147 2.656 0.00 0.00 C+0 HETATM 19 O UNK 0 4.003 4.198 2.838 0.00 0.00 O+0 HETATM 20 C UNK 0 1.821 5.196 3.244 0.00 0.00 C+0 HETATM 21 N UNK 0 0.473 4.624 3.333 0.00 0.00 N+0 HETATM 22 C UNK 0 -0.062 4.185 4.516 0.00 0.00 C+0 HETATM 23 O UNK 0 0.454 4.448 5.602 0.00 0.00 O+0 HETATM 24 C UNK 0 -1.426 3.482 4.422 0.00 0.00 C+0 HETATM 25 N UNK 0 -1.493 2.328 3.513 0.00 0.00 N+0 HETATM 26 C UNK 0 -1.391 2.286 2.150 0.00 0.00 C+0 HETATM 27 O UNK 0 -0.940 3.222 1.488 0.00 0.00 O+0 HETATM 28 C UNK 0 -1.885 0.958 1.507 0.00 0.00 C+0 HETATM 29 N UNK 0 -0.946 0.613 0.439 0.00 0.00 N+0 HETATM 30 C UNK 0 -0.639 -0.699 0.154 0.00 0.00 C+0 HETATM 31 O UNK 0 -1.184 -1.649 0.712 0.00 0.00 O+0 HETATM 32 C UNK 0 0.417 -0.892 -0.942 0.00 0.00 C+0 HETATM 33 O UNK 0 -0.236 -0.740 -2.211 0.00 0.00 O+0 HETATM 34 C UNK 0 1.077 -2.286 -0.877 0.00 0.00 C+0 HETATM 35 O UNK 0 0.112 -3.299 -1.234 0.00 0.00 O+0 HETATM 36 C UNK 0 1.757 -2.593 0.490 0.00 0.00 C+0 HETATM 37 C UNK 0 3.179 -2.007 0.552 0.00 0.00 C+0 HETATM 38 C UNK 0 4.227 -2.787 -0.254 0.00 0.00 C+0 HETATM 39 C UNK 0 5.432 -1.915 -0.617 0.00 0.00 C+0 HETATM 40 N UNK 0 5.038 -0.876 -1.549 0.00 0.00 N+0 HETATM 41 C UNK 0 4.647 -1.030 -2.829 0.00 0.00 C+0 HETATM 42 N UNK 0 3.894 -0.191 -3.450 0.00 0.00 N+0 HETATM 43 N UNK 0 5.052 -2.138 -3.459 0.00 0.00 N+0 HETATM 44 N UNK 0 1.696 -4.013 0.808 0.00 0.00 N+0 HETATM 45 C UNK 0 1.966 -4.503 2.072 0.00 0.00 C+0 HETATM 46 O UNK 0 2.503 -3.830 2.948 0.00 0.00 O+0 HETATM 47 C UNK 0 1.626 -6.001 2.235 0.00 0.00 C+0 HETATM 48 C UNK 0 1.891 -6.521 3.642 0.00 0.00 C+0 HETATM 49 N UNK 0 0.261 -6.267 1.773 0.00 0.00 N+0 HETATM 50 C UNK 0 -0.831 -5.700 2.391 0.00 0.00 C+0 HETATM 51 O UNK 0 -0.727 -4.911 3.329 0.00 0.00 O+0 HETATM 52 C UNK 0 -2.202 -6.074 1.841 0.00 0.00 C+0 HETATM 53 C UNK 0 -2.418 -7.583 1.975 0.00 0.00 C+0 HETATM 54 C UNK 0 -2.381 -5.568 0.397 0.00 0.00 C+0 HETATM 55 O UNK 0 -1.885 -4.239 0.242 0.00 0.00 O+0 HETATM 56 C UNK 0 -3.819 -5.662 -0.188 0.00 0.00 C+0 HETATM 57 C UNK 0 -3.708 -5.746 -1.725 0.00 0.00 C+0 HETATM 58 C UNK 0 -4.777 -4.484 0.133 0.00 0.00 C+0 HETATM 59 C UNK 0 -5.209 -4.280 1.596 0.00 0.00 C+0 HETATM 60 C UNK 0 -5.894 -5.514 2.185 0.00 0.00 C+0 HETATM 61 C UNK 0 -6.172 -3.090 1.688 0.00 0.00 C+0 HETATM 62 C UNK 0 -3.353 1.106 1.003 0.00 0.00 C+0 HETATM 63 C UNK 0 -3.810 -0.090 0.155 0.00 0.00 C+0 HETATM 64 C UNK 0 -4.341 1.433 2.161 0.00 0.00 C+0 HETATM 65 C UNK 0 -5.806 1.522 1.727 0.00 0.00 C+0 HETATM 66 C UNK 0 -4.250 0.485 3.356 0.00 0.00 C+0 HETATM 67 N UNK 0 -4.383 1.090 4.571 0.00 0.00 N+0 HETATM 68 O UNK 0 -4.081 -0.727 3.286 0.00 0.00 O+0 HETATM 69 C UNK 0 -2.586 4.505 4.333 0.00 0.00 C+0 HETATM 70 C UNK 0 -2.779 5.217 3.001 0.00 0.00 C+0 HETATM 71 O UNK 0 -3.832 3.866 4.683 0.00 0.00 O+0 HETATM 72 C UNK 0 1.792 6.517 2.458 0.00 0.00 C+0 HETATM 73 C UNK 0 3.147 7.204 2.366 0.00 0.00 C+0 HETATM 74 O UNK 0 1.266 6.320 1.141 0.00 0.00 O+0 HETATM 75 C UNK 0 2.242 2.961 -1.787 0.00 0.00 C+0 HETATM 76 O UNK 0 2.551 1.818 -2.145 0.00 0.00 O+0 HETATM 77 N UNK 0 0.993 3.492 -2.092 0.00 0.00 N+0 HETATM 78 C UNK 0 0.530 4.805 -1.644 0.00 0.00 C+0 HETATM 79 C UNK 0 0.113 2.727 -3.021 0.00 0.00 C+0 HETATM 80 C UNK 0 -1.385 2.869 -2.690 0.00 0.00 C+0 HETATM 81 C UNK 0 -2.261 1.976 -3.565 0.00 0.00 C+0 HETATM 82 C UNK 0 -3.714 2.005 -3.149 0.00 0.00 C+0 HETATM 83 N UNK 0 -4.538 1.312 -3.987 0.00 0.00 N+0 HETATM 84 O UNK 0 -4.149 2.571 -2.155 0.00 0.00 O+0 HETATM 85 C UNK 0 0.395 3.245 -4.450 0.00 0.00 C+0 HETATM 86 O UNK 0 0.166 4.418 -4.765 0.00 0.00 O+0 HETATM 87 N UNK 0 0.946 2.447 -5.402 0.00 0.00 N+0 HETATM 88 C UNK 0 1.305 1.011 -5.393 0.00 0.00 C+0 HETATM 89 C UNK 0 0.081 0.150 -5.758 0.00 0.00 C+0 HETATM 90 O UNK 0 -0.960 0.654 -6.188 0.00 0.00 O+0 HETATM 91 N UNK 0 0.225 -1.230 -5.620 0.00 0.00 N+0 HETATM 92 C UNK 0 -0.821 -2.096 -6.146 0.00 0.00 C+0 HETATM 93 C UNK 0 1.433 -1.837 -5.000 0.00 0.00 C+0 HETATM 94 C UNK 0 1.267 -3.304 -4.596 0.00 0.00 C+0 HETATM 95 C UNK 0 2.658 -1.696 -5.920 0.00 0.00 C+0 HETATM 96 O UNK 0 3.641 -2.431 -5.878 0.00 0.00 O+0 HETATM 97 O UNK 0 2.566 -0.699 -6.833 0.00 0.00 O+0 HETATM 98 C UNK 0 2.492 0.663 -6.349 0.00 0.00 C+0 HETATM 99 C UNK 0 2.517 1.515 -7.616 0.00 0.00 C+0 HETATM 100 C UNK 0 3.487 2.521 -7.766 0.00 0.00 C+0 HETATM 101 C UNK 0 3.503 3.327 -8.905 0.00 0.00 C+0 HETATM 102 C UNK 0 2.554 3.133 -9.900 0.00 0.00 C+0 HETATM 103 O UNK 0 2.606 3.944 -10.995 0.00 0.00 O+0 HETATM 104 C UNK 0 1.587 2.142 -9.778 0.00 0.00 C+0 HETATM 105 C UNK 0 1.569 1.334 -8.639 0.00 0.00 C+0 HETATM 106 H UNK 0 5.750 6.626 -3.072 0.00 0.00 H+0 HETATM 107 H UNK 0 5.379 7.974 -1.982 0.00 0.00 H+0 HETATM 108 H 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-1.110 0.00 0.00 H+0 HETATM 147 H UNK 0 3.647 0.575 -2.799 0.00 0.00 H+0 HETATM 148 H UNK 0 5.866 -2.647 -3.159 0.00 0.00 H+0 HETATM 149 H UNK 0 4.769 -2.263 -4.430 0.00 0.00 H+0 HETATM 150 H UNK 0 1.170 -4.598 0.166 0.00 0.00 H+0 HETATM 151 H UNK 0 2.281 -6.545 1.541 0.00 0.00 H+0 HETATM 152 H UNK 0 1.619 -7.578 3.724 0.00 0.00 H+0 HETATM 153 H UNK 0 2.952 -6.420 3.895 0.00 0.00 H+0 HETATM 154 H UNK 0 1.325 -5.969 4.399 0.00 0.00 H+0 HETATM 155 H UNK 0 0.130 -6.920 1.013 0.00 0.00 H+0 HETATM 156 H UNK 0 -2.916 -5.574 2.501 0.00 0.00 H+0 HETATM 157 H UNK 0 -3.459 -7.859 1.792 0.00 0.00 H+0 HETATM 158 H UNK 0 -1.797 -8.145 1.269 0.00 0.00 H+0 HETATM 159 H UNK 0 -2.158 -7.924 2.983 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.726 -6.185 -0.232 0.00 0.00 H+0 HETATM 161 H UNK 0 -2.280 -3.647 0.916 0.00 0.00 H+0 HETATM 162 H UNK 0 -4.284 -6.600 0.130 0.00 0.00 H+0 HETATM 163 H UNK 0 -3.103 -6.608 -2.026 0.00 0.00 H+0 HETATM 164 H UNK 0 -4.696 -5.867 -2.183 0.00 0.00 H+0 HETATM 165 H UNK 0 -3.248 -4.844 -2.143 0.00 0.00 H+0 HETATM 166 H UNK 0 -4.332 -3.550 -0.236 0.00 0.00 H+0 HETATM 167 H UNK 0 -5.690 -4.624 -0.463 0.00 0.00 H+0 HETATM 168 H UNK 0 -4.333 -4.029 2.201 0.00 0.00 H+0 HETATM 169 H UNK 0 -5.217 -6.369 2.235 0.00 0.00 H+0 HETATM 170 H UNK 0 -6.764 -5.807 1.587 0.00 0.00 H+0 HETATM 171 H UNK 0 -6.239 -5.315 3.206 0.00 0.00 H+0 HETATM 172 H UNK 0 -6.439 -2.886 2.730 0.00 0.00 H+0 HETATM 173 H UNK 0 -5.718 -2.184 1.278 0.00 0.00 H+0 HETATM 174 H UNK 0 -7.097 -3.283 1.133 0.00 0.00 H+0 HETATM 175 H UNK 0 -3.374 1.976 0.331 0.00 0.00 H+0 HETATM 176 H UNK 0 -3.190 -0.199 -0.741 0.00 0.00 H+0 HETATM 177 H UNK 0 -3.760 -1.024 0.718 0.00 0.00 H+0 HETATM 178 H UNK 0 -4.833 0.037 -0.210 0.00 0.00 H+0 HETATM 179 H UNK 0 -4.080 2.435 2.514 0.00 0.00 H+0 HETATM 180 H UNK 0 -6.415 1.962 2.524 0.00 0.00 H+0 HETATM 181 H UNK 0 -5.915 2.152 0.838 0.00 0.00 H+0 HETATM 182 H UNK 0 -6.229 0.535 1.514 0.00 0.00 H+0 HETATM 183 H UNK 0 -4.359 2.106 4.677 0.00 0.00 H+0 HETATM 184 H UNK 0 -4.365 0.532 5.413 0.00 0.00 H+0 HETATM 185 H UNK 0 -2.414 5.272 5.099 0.00 0.00 H+0 HETATM 186 H UNK 0 -3.084 4.527 2.210 0.00 0.00 H+0 HETATM 187 H UNK 0 -3.592 5.948 3.085 0.00 0.00 H+0 HETATM 188 H UNK 0 -1.884 5.757 2.685 0.00 0.00 H+0 HETATM 189 H UNK 0 -4.493 4.580 4.763 0.00 0.00 H+0 HETATM 190 H UNK 0 1.096 7.196 2.967 0.00 0.00 H+0 HETATM 191 H UNK 0 3.046 8.178 1.875 0.00 0.00 H+0 HETATM 192 H UNK 0 3.848 6.627 1.757 0.00 0.00 H+0 HETATM 193 H UNK 0 3.583 7.361 3.357 0.00 0.00 H+0 HETATM 194 H UNK 0 1.188 7.204 0.737 0.00 0.00 H+0 HETATM 195 H UNK 0 1.334 5.423 -1.253 0.00 0.00 H+0 HETATM 196 H UNK 0 -0.213 4.657 -0.855 0.00 0.00 H+0 HETATM 197 H UNK 0 0.077 5.354 -2.472 0.00 0.00 H+0 HETATM 198 H UNK 0 0.374 1.672 -2.953 0.00 0.00 H+0 HETATM 199 H UNK 0 -1.546 2.621 -1.635 0.00 0.00 H+0 HETATM 200 H UNK 0 -1.721 3.906 -2.813 0.00 0.00 H+0 HETATM 201 H UNK 0 -2.207 2.306 -4.608 0.00 0.00 H+0 HETATM 202 H UNK 0 -1.922 0.937 -3.512 0.00 0.00 H+0 HETATM 203 H UNK 0 -5.526 1.286 -3.776 0.00 0.00 H+0 HETATM 204 H UNK 0 -4.200 0.860 -4.827 0.00 0.00 H+0 HETATM 205 H UNK 0 0.988 2.922 -6.298 0.00 0.00 H+0 HETATM 206 H UNK 0 1.583 0.763 -4.370 0.00 0.00 H+0 HETATM 207 H UNK 0 -1.293 -2.632 -5.319 0.00 0.00 H+0 HETATM 208 H UNK 0 -0.376 -2.803 -6.851 0.00 0.00 H+0 HETATM 209 H UNK 0 -1.595 -1.533 -6.674 0.00 0.00 H+0 HETATM 210 H UNK 0 1.646 -1.276 -4.088 0.00 0.00 H+0 HETATM 211 H UNK 0 1.157 -3.956 -5.470 0.00 0.00 H+0 HETATM 212 H UNK 0 2.145 -3.654 -4.042 0.00 0.00 H+0 HETATM 213 H UNK 0 0.394 -3.443 -3.952 0.00 0.00 H+0 HETATM 214 H UNK 0 3.428 0.861 -5.813 0.00 0.00 H+0 HETATM 215 H UNK 0 4.237 2.686 -6.995 0.00 0.00 H+0 HETATM 216 H UNK 0 4.255 4.103 -9.015 0.00 0.00 H+0 HETATM 217 H UNK 0 1.889 3.693 -11.599 0.00 0.00 H+0 HETATM 218 H UNK 0 0.843 1.982 -10.552 0.00 0.00 H+0 HETATM 219 H UNK 0 0.810 0.559 -8.557 0.00 0.00 H+0 CONECT 1 2 106 107 108 CONECT 2 4 1 3 109 CONECT 3 2 110 111 112 CONECT 4 5 2 113 114 CONECT 5 6 75 4 115 CONECT 6 7 5 116 CONECT 7 9 6 8 CONECT 8 7 CONECT 9 17 7 10 117 CONECT 10 9 11 118 119 CONECT 11 10 12 120 121 CONECT 12 11 13 122 123 CONECT 13 12 14 124 CONECT 14 13 16 15 CONECT 15 14 125 CONECT 16 14 126 127 CONECT 17 18 9 128 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 72 18 21 129 CONECT 21 22 20 130 CONECT 22 24 23 21 CONECT 23 22 CONECT 24 25 22 69 131 CONECT 25 26 24 132 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 62 26 29 133 CONECT 29 30 28 134 CONECT 30 31 32 29 CONECT 31 30 CONECT 32 34 33 30 135 CONECT 33 32 136 CONECT 34 36 32 35 137 CONECT 35 34 138 CONECT 36 34 44 37 139 CONECT 37 38 36 140 141 CONECT 38 39 37 142 143 CONECT 39 40 38 144 145 CONECT 40 39 41 146 CONECT 41 42 40 43 CONECT 42 41 147 CONECT 43 41 148 149 CONECT 44 36 45 150 CONECT 45 44 47 46 CONECT 46 45 CONECT 47 48 45 49 151 CONECT 48 47 152 153 154 CONECT 49 47 50 155 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 53 50 54 156 CONECT 53 52 157 158 159 CONECT 54 55 52 56 160 CONECT 55 54 161 CONECT 56 58 57 54 162 CONECT 57 56 163 164 165 CONECT 58 56 59 166 167 CONECT 59 58 60 61 168 CONECT 60 59 169 170 171 CONECT 61 59 172 173 174 CONECT 62 28 64 63 175 CONECT 63 62 176 177 178 CONECT 64 62 66 65 179 CONECT 65 64 180 181 182 CONECT 66 64 68 67 CONECT 67 66 183 184 CONECT 68 66 CONECT 69 24 71 70 185 CONECT 70 69 186 187 188 CONECT 71 69 189 CONECT 72 20 74 73 190 CONECT 73 72 191 192 193 CONECT 74 72 194 CONECT 75 5 77 76 CONECT 76 75 CONECT 77 75 79 78 CONECT 78 77 195 196 197 CONECT 79 77 85 80 198 CONECT 80 81 79 199 200 CONECT 81 80 82 201 202 CONECT 82 81 84 83 CONECT 83 82 203 204 CONECT 84 82 CONECT 85 79 87 86 CONECT 86 85 CONECT 87 85 88 205 CONECT 88 89 98 87 206 CONECT 89 88 91 90 CONECT 90 89 CONECT 91 89 93 92 CONECT 92 91 207 208 209 CONECT 93 91 94 95 210 CONECT 94 93 211 212 213 CONECT 95 93 97 96 CONECT 96 95 CONECT 97 98 95 CONECT 98 88 99 97 214 CONECT 99 98 100 105 CONECT 100 99 101 215 CONECT 101 100 102 216 CONECT 102 101 104 103 CONECT 103 102 217 CONECT 104 102 105 218 CONECT 105 104 99 219 CONECT 106 1 CONECT 107 1 CONECT 108 1 CONECT 109 2 CONECT 110 3 CONECT 111 3 CONECT 112 3 CONECT 113 4 CONECT 114 4 CONECT 115 5 CONECT 116 6 CONECT 117 9 CONECT 118 10 CONECT 119 10 CONECT 120 11 CONECT 121 11 CONECT 122 12 CONECT 123 12 CONECT 124 13 CONECT 125 15 CONECT 126 16 CONECT 127 16 CONECT 128 17 CONECT 129 20 CONECT 130 21 CONECT 131 24 CONECT 132 25 CONECT 133 28 CONECT 134 29 CONECT 135 32 CONECT 136 33 CONECT 137 34 CONECT 138 35 CONECT 139 36 CONECT 140 37 CONECT 141 37 CONECT 142 38 CONECT 143 38 CONECT 144 39 CONECT 145 39 CONECT 146 40 CONECT 147 42 CONECT 148 43 CONECT 149 43 CONECT 150 44 CONECT 151 47 CONECT 152 48 CONECT 153 48 CONECT 154 48 CONECT 155 49 CONECT 156 52 CONECT 157 53 CONECT 158 53 CONECT 159 53 CONECT 160 54 CONECT 161 55 CONECT 162 56 CONECT 163 57 CONECT 164 57 CONECT 165 57 CONECT 166 58 CONECT 167 58 CONECT 168 59 CONECT 169 60 CONECT 170 60 CONECT 171 60 CONECT 172 61 CONECT 173 61 CONECT 174 61 CONECT 175 62 CONECT 176 63 CONECT 177 63 CONECT 178 63 CONECT 179 64 CONECT 180 65 CONECT 181 65 CONECT 182 65 CONECT 183 67 CONECT 184 67 CONECT 185 69 CONECT 186 70 CONECT 187 70 CONECT 188 70 CONECT 189 71 CONECT 190 72 CONECT 191 73 CONECT 192 73 CONECT 193 73 CONECT 194 74 CONECT 195 78 CONECT 196 78 CONECT 197 78 CONECT 198 79 CONECT 199 80 CONECT 200 80 CONECT 201 81 CONECT 202 81 CONECT 203 83 CONECT 204 83 CONECT 205 87 CONECT 206 88 CONECT 207 92 CONECT 208 92 CONECT 209 92 CONECT 210 93 CONECT 211 94 CONECT 212 94 CONECT 213 94 CONECT 214 98 CONECT 215 100 CONECT 216 101 CONECT 217 103 CONECT 218 104 CONECT 219 105 MASTER 0 0 0 0 0 0 0 0 219 0 440 0 END SMILES for NP0025084 ( callipeltin L)[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@]1([H])OC(=O)[C@@]([H])(N(C(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(N(C(=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])(N([H])C(=O)[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C(=O)N([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0025084 ( callipeltin L)InChI=1S/C67H114N18O20/c1-29(2)27-31(5)50(90)34(8)55(94)76-35(9)56(95)77-41(17-15-25-74-66(70)71)51(91)52(92)62(101)80-46(32(6)33(7)54(69)93)59(98)81-48(38(12)87)61(100)82-47(37(11)86)60(99)78-42(18-16-26-75-67(72)73)57(96)79-43(28-30(3)4)63(102)85(14)44(23-24-45(68)89)58(97)83-49-53(39-19-21-40(88)22-20-39)105-65(104)36(10)84(13)64(49)103/h19-22,29-38,41-44,46-53,86-88,90-92H,15-18,23-28H2,1-14H3,(H2,68,89)(H2,69,93)(H,76,94)(H,77,95)(H,78,99)(H,79,96)(H,80,101)(H,81,98)(H,82,100)(H,83,97)(H4,70,71,74)(H4,72,73,75)/t31-,32+,33-,34-,35-,36+,37-,38-,41+,42-,43+,44+,46-,47-,48-,49-,50-,51-,52-,53+/m1/s1 3D Structure for NP0025084 ( callipeltin L) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C67H114N18O20 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1491.7550 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1490.84568 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R,3S,4R)-N-[(1R,2R)-1-{[(1R,2R)-1-{[(1R)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(3S,6R,7S)-7-(4-hydroxyphenyl)-3,4-dimethyl-2,5-dioxo-1,4-oxazepan-6-yl]carbamoyl}propyl](methyl)carbamoyl}-3-methylbutyl]carbamoyl}butyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-hydroxypropyl]-2-[(2R,3R,4S)-7-carbamimidamido-2,3-dihydroxy-4-[(2R)-2-[(2R,3R,4R)-3-hydroxy-2,4,6-trimethylheptanamido]propanamido]heptanamido]-3,4-dimethylpentanediamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R,3S,4R)-N-[(1R,2R)-1-{[(1R,2R)-1-{[(1R)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(3S,6R,7S)-7-(4-hydroxyphenyl)-3,4-dimethyl-2,5-dioxo-1,4-oxazepan-6-yl]carbamoyl}propyl](methyl)carbamoyl}-3-methylbutyl]carbamoyl}butyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-hydroxypropyl]-2-[(2R,3R,4S)-7-carbamimidamido-2,3-dihydroxy-4-[(2R)-2-[(2R,3R,4R)-3-hydroxy-2,4,6-trimethylheptanamido]propanamido]heptanamido]-3,4-dimethylpentanediamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@]1([H])OC(=O)[C@@]([H])(N(C(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(N(C(=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])(N([H])C(=O)[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C(=O)N([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C67H114N18O20/c1-29(2)27-31(5)50(90)34(8)55(94)76-35(9)56(95)77-41(17-15-25-74-66(70)71)51(91)52(92)62(101)80-46(32(6)33(7)54(69)93)59(98)81-48(38(12)87)61(100)82-47(37(11)86)60(99)78-42(18-16-26-75-67(72)73)57(96)79-43(28-30(3)4)63(102)85(14)44(23-24-45(68)89)58(97)83-49-53(39-19-21-40(88)22-20-39)105-65(104)36(10)84(13)64(49)103/h19-22,29-38,41-44,46-53,86-88,90-92H,15-18,23-28H2,1-14H3,(H2,68,89)(H2,69,93)(H,76,94)(H,77,95)(H,78,99)(H,79,96)(H,80,101)(H,81,98)(H,82,100)(H,83,97)(H4,70,71,74)(H4,72,73,75)/t31-,32+,33-,34-,35-,36+,37-,38-,41+,42-,43+,44+,46-,47-,48-,49-,50-,51-,52-,53+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | CBROCDVQXVHLGZ-XJZYKZKKSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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