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Showing structure for CHEM004583: ACETOIN
78605 -OEChem-10091907453D 27 28 0 0 0 0 0 0 0999 V2000 4.2896 -0.3313 -0.5673 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3520 0.2805 0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0396 1.0583 -0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0546 -1.0716 0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5198 1.2791 -0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5350 -0.8892 0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1349 0.1086 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1997 -0.0301 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0329 1.0677 0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5964 -1.0080 -0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3993 0.9095 0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9627 -1.1662 -0.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8642 -0.2073 -0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4654 0.8569 1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5522 2.0300 -0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9303 0.5073 -1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9998 -1.6984 -0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5771 -1.6273 1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6566 1.9582 0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0056 1.7240 -1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0320 -1.8645 1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6728 -0.4044 1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6829 1.9433 1.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9347 -1.7662 -0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1012 1.6565 0.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3249 -2.0325 -1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9279 -0.3297 -0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 14 1 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 8 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 10 12 2 0 0 0 0 10 24 1 0 0 0 0 11 13 2 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 78605 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.15 2 0.14 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 5 0.06 6 0.06 7 -0.14 8 0.45 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 6 2 3 4 5 6 8 rings 6 7 9 10 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0001330D00000001 > <PUBCHEM_MMFF94_ENERGY> 27.7266 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10465860 250 16774077341401434682 10751810 167 18342183275282352478 11031198 65 17095526188468409074 11401426 45 18333445456993646896 11471102 20 17821727230467057892 124424 183 15984822605963116738 12500047 106 17632574907734937911 12932764 1 18260821592370273996 13296908 3 16702014305291737491 13581323 91 17775281668586386871 14144814 61 18408318878344816929 14325111 11 18410856589762764817 14993402 34 18408321081552373919 15219456 202 14634862016125252410 15279307 12 18411416206974993515 15536298 74 18342174514024134008 15669948 3 18131063887628672735 15775835 57 18408326583511091997 16945 1 17676201386036707040 17844478 74 16443066071445454525 18175812 5 15984816056011493785 18186145 218 18187079580951976844 190213 19 18413386544527460755 19026448 4 17132111342845148370 19422 9 18412546539118780431 200 152 18408597085225994111 20279233 1 15554731075016689461 20645464 45 15770058337263164591 20645476 183 18409726270820176863 20645477 70 17095791123267912418 21119208 17 18411138034663979623 2255824 54 18187083996684850172 23402539 116 17561078073581496901 23402655 69 18260263014783322029 23463225 33 18411134697485173879 23559900 14 17632294554282670728 2748010 2 17607262131766567304 474 4 17970348337426978100 528886 8 18113617897875649608 57096353 35 18338233898387864957 57812782 119 16271927103630042316 7364860 26 18058444486030416240 74978 22 18262520406554443792 77492 1 18410009935871050953 9981440 41 17473822209475601304 > <PUBCHEM_SHAPE_MULTIPOLES> 261.66 7.03 1.34 0.92 0.7 0.05 0.04 -0.3 -0.79 -0.1 -0.03 0.07 -0.06 -0.84 > <PUBCHEM_SHAPE_SELFOVERLAP> 548.758 > <PUBCHEM_SHAPE_VOLUME> 146.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004583: ACETOIN
