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Showing structure for BMDB0011729 (1-Kestose)
440080 -OEChem-09042100143D 66 68 0 1 0 0 0 0 0999 V2000 1.0942 1.8472 -0.9544 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9643 0.6515 1.0621 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6025 -0.2614 0.3269 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3399 -0.6276 -1.2091 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5895 -0.0623 -0.4663 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1548 2.1911 1.8425 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 4.8177 0.6735 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8018 -1.9662 2.0951 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6783 -1.0288 1.4498 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3048 -0.0696 2.3426 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5280 -3.3535 0.9972 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2590 -1.0266 0.4470 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5633 -3.2904 -1.4515 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3843 3.2540 -1.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9696 1.4276 -2.2113 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3506 -2.9450 -2.5838 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2064 1.2678 0.0197 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5654 2.4557 0.5851 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5215 3.5069 0.6599 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4822 -1.2404 -0.2286 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2804 3.2415 -0.6354 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6938 0.2353 -0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4357 -1.7400 0.8519 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4404 -0.6088 0.9067 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7033 -0.4671 0.5751 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5826 -0.2664 -0.5720 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4868 -1.0739 1.7408 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3663 -2.2360 1.2735 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1820 -1.8699 0.0267 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3682 -1.1193 -1.0416 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6712 -2.3571 -0.8668 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7655 3.5400 -0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8651 1.2061 -0.8146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -2.0322 -1.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3564 2.7850 -0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1390 3.3737 1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8585 3.8121 -1.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2564 0.7368 -1.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0931 -0.5134 -1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9617 -2.6597 0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0625 0.2264 1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0264 -1.2541 0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3646 -0.8714 -1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7842 -1.4140 2.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0461 -2.5179 2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6383 -2.7705 -0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0808 -0.6168 -1.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0056 -2.8603 -0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -2.0272 -1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9434 4.5915 -0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2448 2.9150 0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5204 3.0286 2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0424 1.8291 -0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7934 1.5279 -0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7346 5.4383 0.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9420 -1.4499 -2.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7729 -2.6033 -1.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1264 -2.6521 1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2992 -0.2847 1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7230 0.6697 2.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1010 -4.0896 0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8224 -0.8612 -0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8413 -3.9103 -0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2187 2.3169 -1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7203 0.9027 -2.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9520 -2.4301 -3.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 21 1 0 0 0 0 2 17 1 0 0 0 0 2 25 1 0 0 0 0 3 20 1 0 0 0 0 3 22 1 0 0 0 0 4 20 1 0 0 0 0 4 26 1 0 0 0 0 5 25 1 0 0 0 0 5 30 1 0 0 0 0 6 18 1 0 0 0 0 6 52 1 0 0 0 0 7 19 1 0 0 0 0 7 55 1 0 0 0 0 8 23 1 0 0 0 0 8 58 1 0 0 0 0 9 24 1 0 0 0 0 9 59 1 0 0 0 0 10 27 1 0 0 0 0 10 60 1 0 0 0 0 11 28 1 0 0 0 0 11 61 1 0 0 0 0 12 29 1 0 0 0 0 12 62 1 0 0 0 0 13 31 1 0 0 0 0 13 63 1 0 0 0 0 14 32 1 0 0 0 0 14 64 1 0 0 0 0 15 33 1 0 0 0 0 15 65 1 0 0 0 0 16 34 1 0 0 0 0 16 66 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 19 21 1 0 0 0 0 19 36 1 0 0 0 0 20 23 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 26 1 0 0 0 0 24 41 1 0 0 0 0 25 27 1 0 0 0 0 25 42 1 0 0 0 0 26 33 1 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 28 29 1 0 0 0 0 28 45 1 0 0 0 0 29 30 1 0 0 0 0 29 46 1 0 0 0 0 30 34 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 440080 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 4 5 3 9 6 7 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 45 1 -0.56 10 -0.68 11 -0.68 12 -0.68 13 -0.68 14 -0.68 15 -0.68 16 -0.68 17 0.56 18 0.28 19 0.28 2 -0.56 20 0.56 21 0.28 22 0.28 23 0.28 24 0.28 25 0.56 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.56 30 0.28 31 0.28 32 0.28 33 0.28 34 0.28 4 -0.56 5 -0.56 52 0.4 55 0.4 58 0.4 59 0.4 6 -0.68 60 0.4 61 0.4 62 0.4 63 0.4 64 0.4 65 0.4 66 0.4 7 -0.68 8 -0.68 9 -0.68 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 30 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 13 acceptor 1 13 donor 1 14 acceptor 1 14 donor 1 15 acceptor 1 15 donor 1 16 acceptor 1 16 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 5 1 17 18 19 21 rings 5 4 20 23 24 26 rings 6 5 25 27 28 29 30 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 34 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 13 > <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> 0006B71000000001 > <PUBCHEM_MMFF94_ENERGY> 120.577 > <PUBCHEM_FEATURE_SELFOVERLAP> 152.492 > <PUBCHEM_SHAPE_FINGERPRINT> 10305334 12 16622044815282348800 10369192 42 17390518745778192900 11135609 187 18043539519996568916 11578080 2 17603855719810248276 12160290 23 17765711326104969096 12166972 35 18059278942910568627 12422481 6 18120626254112179520 12553582 1 18412260627541423958 12788726 201 18265894649063668922 13004483 165 18120353398796786394 133893 2 17829578980071000262 13533116 47 18192710271084194275 13782708 43 18114186359164214147 14022347 108 18337108943273905635 140371 6 18339927012997633512 15664445 248 18337678529574057774 17349148 13 17489866068583749215 1813 80 18341903952142487146 20600515 1 18340753858647754489 21033648 29 17774990246972094571 21285901 2 17986662671646989703 21421861 104 18337116760177844000 23557571 272 18267297630628201374 23559900 14 18336255795397025464 314173 41 18410017640921554330 3298306 158 18048042053854234556 38695281 34 17983021347240222780 460360 51 18334577928032342513 81228 2 18123749759923355448 > <PUBCHEM_SHAPE_MULTIPOLES> 605.8 9.66 4.94 1.99 7.26 4.47 0.15 -4.88 0.71 -3.26 0.61 -0.39 -0.79 0.22 > <PUBCHEM_SHAPE_SELFOVERLAP> 1264.545 > <PUBCHEM_SHAPE_VOLUME> 340.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0011729 (1-Kestose)
