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Showing structure for LMDB00889 (lactobionic acid)
7314 -OEChem-10181923413D 46 46 0 1 0 0 0 0 0999 V2000 1.3505 0.7244 0.2920 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1443 -1.1519 -0.3962 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8721 -0.9272 -1.1215 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5741 -2.6076 -0.6099 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5889 1.5335 -1.2871 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0592 1.2647 -0.9745 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9006 -2.7364 1.7350 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2164 2.9909 1.8363 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7281 1.4434 1.3412 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0385 -3.9835 0.3448 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3670 1.0881 -1.8442 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0755 2.8861 -0.4907 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8460 -0.6042 -0.1871 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5191 -1.1827 -0.6776 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7526 0.9118 -0.0108 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3606 -0.6994 0.1980 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5479 1.2578 0.8712 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9893 -0.7402 0.3610 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8649 0.1694 -0.5298 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3507 2.7620 1.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7606 -1.9686 0.8932 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1128 0.7506 0.1617 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3293 -2.8791 -0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8975 1.6979 -0.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 -1.0774 0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3441 -0.9190 -1.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6856 1.2931 0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4377 -1.1392 1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6645 0.8145 1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6655 -0.1665 1.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1562 -0.3616 -1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5801 -1.6418 1.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2224 3.2441 1.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1403 3.2396 0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7961 -0.0511 0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7010 -0.5418 -0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3319 -2.8945 -1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7982 2.4773 -1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5222 -3.2942 -0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0169 -2.3425 -0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2974 0.8927 -1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 -3.0601 1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3965 2.6003 2.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5407 1.6823 1.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7521 -3.6264 0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8614 1.7099 -2.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 3 13 1 0 0 0 0 3 36 1 0 0 0 0 4 14 1 0 0 0 0 4 37 1 0 0 0 0 5 15 1 0 0 0 0 5 38 1 0 0 0 0 6 19 1 0 0 0 0 6 41 1 0 0 0 0 7 21 1 0 0 0 0 7 42 1 0 0 0 0 8 20 1 0 0 0 0 8 43 1 0 0 0 0 9 22 1 0 0 0 0 9 44 1 0 0 0 0 10 23 1 0 0 0 0 10 45 1 0 0 0 0 11 24 1 0 0 0 0 11 46 1 0 0 0 0 12 24 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 20 1 0 0 0 0 17 29 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 30 1 0 0 0 0 19 22 1 0 0 0 0 19 31 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 23 1 0 0 0 0 21 32 1 0 0 0 0 22 24 1 0 0 0 0 22 35 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7314 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 10 12 32 43 30 9 39 36 3 44 18 21 29 7 24 38 33 23 31 8 11 25 42 13 35 28 27 20 16 19 5 37 26 45 40 2 46 6 41 17 22 14 4 34 15 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 33 1 -0.56 10 -0.68 11 -0.65 12 -0.57 13 0.28 14 0.28 15 0.28 16 0.56 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.34 23 0.28 24 0.66 3 -0.68 36 0.4 37 0.4 38 0.4 4 -0.68 41 0.4 42 0.4 43 0.4 44 0.4 45 0.4 46 0.5 5 -0.68 6 -0.68 7 -0.68 8 -0.68 9 -0.68 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 22 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 12 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 3 11 12 24 anion 6 1 13 14 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 9 > <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> 00001C9200000001 > <PUBCHEM_MMFF94_ENERGY> 60.2731 > <PUBCHEM_FEATURE_SELFOVERLAP> 111.828 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 18042411226916514941 10366900 7 17976548526587812554 10608611 8 18340203106538603952 11578080 2 16556757914831531499 12293681 4 18271812259415226608 12403259 226 18197783412901604762 12500047 106 18335421248743890135 12633257 1 18187914054928161330 12769317 202 17903905674536522813 12788726 201 17970903599399288011 12969540 114 17896584125549088149 13140716 1 18413385441454199506 13294875 104 18118099425502718410 14223421 5 18195807594410678738 14957384 54 16878211009257145628 18186145 218 18339922598124837033 18219364 16 18336839606075116905 20681677 76 18270960275221386058 21033648 29 18262510408298736677 21524375 3 18336539409488748527 221357 26 18199741445526691973 22182313 1 18057040431367436448 23557571 272 17972590262952256307 23558518 356 18188485903616353235 23559900 14 18341324595445656696 238 59 17845360219125211268 25 1 18338796684979521783 2748010 2 18125998506268604736 350125 39 18124603230376229600 495365 180 17916850392349190336 6049 1 18199191874184673536 621550 34 17623003908102184704 633830 44 18194396702460775693 6913067 236 17552901236995962314 7399639 24 17767115776221009808 81228 2 17970067953492922691 84936 182 18049147883542420129 9709674 26 18270110335442320445 9981440 41 17268028730832843664 > <PUBCHEM_SHAPE_MULTIPOLES> 423.48 8.3 3.94 1.34 0.84 1.41 -0.15 -2.3 2.85 -2.73 -1.04 -0.19 -0.41 1.98 > <PUBCHEM_SHAPE_SELFOVERLAP> 850.86 > <PUBCHEM_SHAPE_VOLUME> 244.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for LMDB00889 (lactobionic acid)
