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Showing structure for BMDB0063945 (Isoleucylhydroxyproline)
25227053 -OEChem-12272223443D 37 37 0 1 0 0 0 0 0999 V2000 -2.9870 2.7647 -0.5445 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6188 -1.3652 1.4848 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6843 -2.6906 -0.0292 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4155 -1.5448 -1.5369 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7303 0.2008 0.4435 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4520 0.4719 2.0396 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9788 -0.5361 0.5866 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0658 0.4971 0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4041 1.4798 -0.6382 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9523 1.5034 -0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6321 0.6960 0.8564 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4691 -0.2577 0.9659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4212 0.5020 -0.4563 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9755 -1.6158 -0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3094 -0.7585 -0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2354 1.7370 -0.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0554 -1.0842 -1.6433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0316 -0.9800 1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9866 0.0746 -0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3338 1.0117 1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4774 1.1225 -1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2609 1.6583 -1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7829 2.2884 0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2791 1.7286 0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6990 0.3227 -1.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -1.6285 -0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0602 -0.6503 0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0667 1.9130 -0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6428 1.6305 -1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6014 2.6302 -0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9303 2.6734 -0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9226 0.7102 2.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2552 1.0993 2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8210 -0.3357 -1.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5620 -2.0503 -1.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3675 -1.1468 -2.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6952 -3.4089 -0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 31 1 0 0 0 0 2 12 2 0 0 0 0 3 14 1 0 0 0 0 3 37 1 0 0 0 0 4 14 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 11 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 24 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 25 1 0 0 0 0 15 17 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 25227053 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 16 23 7 8 26 17 6 30 22 28 13 5 10 12 18 36 27 4 19 32 11 24 25 29 38 31 21 33 14 3 9 2 15 34 20 37 35 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.68 10 0.3 11 0.33 12 0.57 14 0.66 2 -0.57 3 -0.65 31 0.4 32 0.36 33 0.36 37 0.5 4 -0.57 5 -0.66 6 -0.99 7 0.36 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 1 donor 1 16 hydrophobe 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 6 donor 3 3 4 14 anion 5 5 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0180EF2D00000001 > <PUBCHEM_MMFF94_ENERGY> 35.3168 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.877 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 17968933081446962746 10922523 26 18343867718854414798 11715629 250 18259704514674612044 12173636 292 17676779737516044010 12186901 62 18335431114578953845 12202030 40 17203037594825603006 12716758 59 18343858901080782329 12932764 1 18411979169738827488 13538477 17 18114451314862604547 14115302 16 18059022700397411812 15775835 57 17532099310464630332 16945 1 18335690655321376569 17134986 127 18117552938169745149 18186145 218 18338529551405248616 18522851 268 18342469161681054396 19868273 293 18409444756660784877 20645476 183 18189333476947157267 20645477 56 18341890800926565097 20645477 70 16774076259122417148 20671657 1 17970619688954152032 21069387 34 15984530110226957876 21524375 3 17972585603287377497 22802520 49 18201437008103633114 23402539 116 18260543476859939612 23557571 272 18271512182898467776 23559900 14 18201719493405291834 23598291 2 17460306659847288073 2748010 2 18060126682774939178 5161694 15 17988362568316151900 5262128 65 18189627201255077124 57210444 14 18055641611831591165 58051976 100 18341344335189215286 6049 1 17988641951438054776 633830 44 16805620148485898420 74978 22 18411132507199617512 7615 1 17532070804740157240 7832392 63 18260269616412027468 8030462 33 17603297180819452488 81228 2 18268976756635080129 88987 49 18337935844790120136 93112 12 18410862040387461116 > <PUBCHEM_SHAPE_MULTIPOLES> 316.41 6.35 2.34 1.44 3.42 0.02 -0.3 -0.2 2.16 -1.89 0.71 1.03 0.23 0.43 > <PUBCHEM_SHAPE_SELFOVERLAP> 634.027 > <PUBCHEM_SHAPE_VOLUME> 187.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063945 (Isoleucylhydroxyproline)
