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Showing structure for CHEM022730: 6-Methylmercaptopurine-riboside
6918994 -OEChem-10091918433D 34 36 0 1 0 0 0 0 0999 V2000 -4.6151 -1.4417 -0.4040 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3253 -0.5546 0.9466 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6190 2.2364 -1.2057 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8263 2.0353 0.3675 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0409 -2.7119 0.3808 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1131 -0.2105 0.1595 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3856 -1.7886 -0.3288 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3766 1.6639 0.5708 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7131 1.0201 0.2834 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 0.9431 -0.8711 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4144 0.4128 0.3899 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5421 0.9177 -0.4743 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6312 -0.3587 0.3564 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9704 -1.5866 -0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1121 0.3878 0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 -1.5169 -0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0269 -0.6070 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3723 -0.2530 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7090 1.8867 0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1467 -0.4745 -0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9111 0.2754 -1.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2620 1.1997 1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2250 0.9588 -1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3389 -0.2616 1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9312 -1.4735 -0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1971 -1.7953 -1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6647 2.1732 -1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7570 1.9634 0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7005 -2.2237 -0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7561 -2.5519 1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0183 2.8968 0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1562 0.3581 -0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2447 -0.0925 0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0018 -1.1216 -0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 20 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 3 10 1 0 0 0 0 3 27 1 0 0 0 0 4 12 1 0 0 0 0 4 28 1 0 0 0 0 5 14 1 0 0 0 0 5 30 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 16 2 0 0 0 0 7 17 1 0 0 0 0 8 15 1 0 0 0 0 8 19 2 0 0 0 0 9 18 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 17 2 0 0 0 0 16 29 1 0 0 0 0 17 18 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6918994 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 53 49 4 25 54 39 35 28 29 50 60 2 55 15 52 34 19 58 21 45 20 62 13 40 16 51 27 7 12 22 61 44 9 11 10 48 33 59 56 8 37 38 32 26 6 46 14 41 5 17 23 43 42 3 57 36 18 30 31 47 24 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.33 10 0.28 11 0.54 12 0.28 13 0.28 14 0.28 15 0.11 16 0.04 17 0.23 18 0.41 19 0.47 2 -0.56 20 0.23 27 0.4 28 0.4 29 0.15 3 -0.68 30 0.4 31 0.15 4 -0.68 5 -0.68 6 0.05 7 -0.57 8 -0.57 9 -0.62 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 9 acceptor 3 6 7 16 cation 3 8 9 19 cation 5 2 10 11 12 13 rings 5 6 7 15 16 17 rings 6 8 9 15 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 0069935200000001 > <PUBCHEM_MMFF94_ENERGY> 43.3924 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.196 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18272365330938819519 12107183 9 17835805196670390650 12236239 1 18261108603633552321 12403259 226 18340199704814352809 12670545 47 15430324658564597465 12670546 56 18413107264247383393 12916754 54 18410573951050305633 13167823 11 18413106147762023975 13533116 47 18412543214777364851 13760787 5 18410013260745463159 13862211 1 18272646879510391919 15196674 1 18412545396989886441 15442244 35 18338800005490433960 15536298 74 18411982460042549872 17349148 13 18342738494648354767 17492 89 18411139142750568622 17804303 29 18271247106243828426 17862501 102 18412825755222274659 1813 80 17458627749443316742 18186145 218 17749106681827463003 200 152 18410852179490559495 20510252 161 18202850963119950209 20645477 70 18341615902014198574 21267235 1 18411989043826877734 2255824 54 18040721364097960090 23402539 116 18201432623527560687 23463225 33 18410295766129332926 23557571 272 17418105295150491037 23559900 14 18341329002298276280 312423 11 18337687359514972251 3286 77 17917704695424541321 34934 24 18198619037274643300 350125 39 18340488872045179403 3545911 37 18336547217644405548 474 4 17678180610326033188 5104073 3 18342178847403251115 5374978 207 18341888627662122144 537710 114 18340207492085516801 633830 44 17168435878005544489 7164475 11 18411979148322324797 7364860 26 18413108390283221424 9709674 26 18341901792011690958 9981440 41 17542506484633236960 > <PUBCHEM_SHAPE_MULTIPOLES> 372.04 10.31 2.3 0.83 6.66 0.1 -0.08 2.59 -0.54 -1.44 -0.05 -0.3 -0.16 -0.84 > <PUBCHEM_SHAPE_SELFOVERLAP> 787.829 > <PUBCHEM_SHAPE_VOLUME> 211.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM022730: 6-Methylmercaptopurine-riboside
