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Showing structure for BMDB0064083 (Threonylproline)
9834371 -OEChem-12282219123D 31 31 0 1 0 0 0 0 0999 V2000 0.5261 -1.4274 1.1742 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1234 -1.8778 0.0250 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5637 -1.3123 -0.9870 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7684 -0.9881 -1.5776 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5186 0.4702 0.3594 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7486 -0.1117 1.6400 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8843 0.0300 0.6121 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7280 1.2933 0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9421 2.1473 -0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4930 1.8327 -0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5865 -0.2784 0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9211 0.4011 0.5585 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2271 -0.9761 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4734 0.1080 -0.8398 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8656 0.6891 -1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9438 -0.4333 1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7704 1.8089 1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7527 1.1070 0.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1665 1.8303 -1.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1709 3.2136 -0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1647 1.9167 -1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1325 2.4965 0.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8416 1.4817 0.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7890 0.4716 -1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3483 0.1559 2.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6710 0.3197 1.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 1.7681 -0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6179 0.2084 -0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1816 0.5109 -2.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8883 -1.4932 -1.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3620 -2.5450 -0.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 13 1 0 0 0 0 2 31 1 0 0 0 0 3 14 1 0 0 0 0 3 30 1 0 0 0 0 4 13 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 12 23 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9834371 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 35 24 34 13 26 14 5 25 32 7 30 18 12 20 8 29 15 27 31 19 17 21 11 4 6 22 33 28 3 16 10 23 9 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.57 10 0.3 11 0.57 12 0.33 13 0.66 14 0.28 2 -0.65 25 0.36 26 0.36 3 -0.68 30 0.4 31 0.5 4 -0.57 5 -0.66 6 -0.99 7 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 6 donor 3 2 4 13 anion 5 5 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 00960F8300000001 > <PUBCHEM_MMFF94_ENERGY> 28.6063 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.73 > <PUBCHEM_SHAPE_FINGERPRINT> 10353120 184 18336823212253428455 11206711 2 18335129921375927053 12186901 62 18341624685090066845 12202030 40 16988550316808306022 12423570 1 14714557123410603157 12716758 59 18200592475788782273 12932764 1 17989487420266700890 13024252 1 17240493506867330569 13296908 3 17203326719434285032 13380535 21 18270408174344759595 13380536 127 18186519882304739880 13538477 17 18187360978809303641 15219456 202 17489862756863062808 15669948 3 18335700520470975585 15775835 57 18261963950792378376 16945 1 17844519105514501059 19868273 325 18409169917572486173 20279233 1 17417801825482525880 20511035 2 17397247344559582081 20645476 183 17972320616431172589 20871999 31 18341617027089629029 22802520 49 18202003179224562574 23402539 116 18334014995585292524 23557571 272 18272641351354563344 23559900 14 18057042411938261830 2748010 2 18060410309472138805 369184 2 14273741724476755641 449060 23 18200310064773179039 53748568 43 18186805742363840896 6049 1 17561081427565684168 7615 1 17749658619785573728 8030462 33 17967529077753715576 81228 2 18341320146329082049 88987 49 18339347570501969848 > <PUBCHEM_SHAPE_MULTIPOLES> 275.25 5.45 1.87 1.28 2.86 0.28 0.01 -0.09 -1.08 -1.48 -0.25 0.63 -0.27 -0.38 > <PUBCHEM_SHAPE_SELFOVERLAP> 556.172 > <PUBCHEM_SHAPE_VOLUME> 161.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0064083 (Threonylproline)
