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Version 1.4 Beta
Showing structure for 6''-O-Acetylglycitin
53398650 -OEChem-10111920113D 59 62 0 1 0 0 0 0 0999 V2000 3.4645 -0.3635 0.3626 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3973 1.6376 0.9675 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2928 -1.0566 -1.8775 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7456 1.6905 -1.1056 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1660 1.7360 1.1927 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0570 -3.0486 0.0087 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8818 3.9482 0.6581 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5019 -1.0291 0.4875 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9450 -5.0770 0.6679 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8692 2.2654 0.0492 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1758 -1.0985 -0.8128 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6122 -0.4146 -0.8023 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4600 1.0761 -1.1157 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2350 -1.0670 -0.6173 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5456 1.7556 -0.0967 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2220 0.9975 -0.0016 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3584 -2.5142 -0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0444 1.5625 0.7695 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2860 2.7234 0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4273 0.3123 0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9506 0.2261 0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7085 1.3863 0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0925 2.6398 0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9896 -4.3516 0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1637 1.2710 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7178 -0.1102 0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5586 -4.7794 0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 -1.1248 0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1469 -0.3675 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3517 4.4842 -0.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8981 -1.0676 0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7499 0.0874 -1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2519 -1.3130 0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1038 -0.1580 -1.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8548 -0.8582 -0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2316 -0.5456 0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0540 1.2013 -2.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6718 -1.0638 -1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3890 2.8097 -0.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7249 1.0238 -0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8738 -2.5523 0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9147 -3.1099 -0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7527 -0.9539 -2.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6192 2.6357 -1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1439 0.8245 1.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0001 -0.6002 0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6715 3.5520 0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0696 -4.7226 -0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5180 -5.8141 0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0442 -4.1443 1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1386 -2.1701 0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0626 3.8023 -1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5112 4.6790 -1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8599 5.4297 -0.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4480 -1.4260 1.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1789 0.6304 -2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8322 -1.8581 1.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5614 0.2005 -2.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4253 -0.7141 -1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 43 1 0 0 0 0 4 13 1 0 0 0 0 4 44 1 0 0 0 0 5 15 1 0 0 0 0 5 45 1 0 0 0 0 6 17 1 0 0 0 0 6 24 1 0 0 0 0 7 19 1 0 0 0 0 7 30 1 0 0 0 0 8 21 1 0 0 0 0 8 28 1 0 0 0 0 9 24 2 0 0 0 0 10 25 2 0 0 0 0 11 35 1 0 0 0 0 11 59 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 47 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 33 1 0 0 0 0 31 55 1 0 0 0 0 32 34 2 0 0 0 0 32 56 1 0 0 0 0 33 35 2 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 34 58 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53398650 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 39 77 68 70 83 74 80 100 87 67 19 17 98 85 22 54 78 84 58 82 21 45 88 99 10 90 7 91 50 32 44 40 12 105 27 15 14 35 94 59 65 89 28 41 103 25 26 57 104 18 29 71 11 95 46 64 53 42 6 49 8 3 24 92 9 23 34 93 20 4 60 86 2 37 16 69 75 30 96 33 31 61 66 73 102 48 55 47 38 52 81 62 79 63 36 72 43 13 51 97 56 101 5 76 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 46 1 -0.56 10 -0.57 11 -0.53 12 0.28 13 0.28 14 0.28 15 0.28 16 0.56 17 0.28 18 0.08 19 0.08 2 -0.36 20 -0.15 21 0.08 22 0.09 23 -0.15 24 0.66 25 0.47 26 -0.01 27 0.06 28 -0.07 29 0.03 3 -0.68 30 0.28 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.08 4 -0.68 43 0.4 44 0.4 45 0.4 46 0.15 47 0.15 5 -0.68 51 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.45 6 -0.43 7 -0.36 8 -0.16 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 17 1 1 acceptor 1 10 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 1 12 13 14 15 16 rings 6 18 19 20 21 22 23 rings 6 29 31 32 33 34 35 rings 6 8 21 22 25 26 28 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 35 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <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> 032ECC7A00000001 > <PUBCHEM_MMFF94_ENERGY> 120.0165 > <PUBCHEM_FEATURE_SELFOVERLAP> 86.375 > <PUBCHEM_SHAPE_FINGERPRINT> 11204353 107 18265901426692192139 117089 54 18268714913543345163 11963148 33 18339071709501981631 13533116 47 18411980234944022619 1361 2 18410293644368048586 13617811 41 18335700572058465252 14118638 360 18342176652601394921 14347332 77 18270394993570169593 14675020 138 18269538564354288514 14840074 17 17846498140851296135 14931854 50 18336275539752328790 15082195 135 18262247728573673932 15183329 4 18410575089527901513 15351339 4 18261389988458557915 15439362 3 17906454677566312732 15483637 11 17978229692235288098 15890870 6 18335424604005099854 16067689 302 18411990174274260275 16628084 112 18265891363936362239 17134984 74 18410291432349400498 17492 89 18122626055198754498 19315092 285 17988359265739399098 19319366 153 18410854382851597982 20105231 36 18261960734727186883 21267235 1 18340208596440900617 21360442 67 18334858367563277682 21781055 127 16486988276565438115 221357 26 18410572907489829905 22311459 1 18410291458382844721 22899556 105 18196103157593251582 23516275 137 16986906573117319238 23522609 53 17772503241738570417 23559900 14 18339639074507119081 23569914 152 17546410447244274079 23569943 247 18130515115378847067 24771750 20 17608666229390361405 3004659 81 18333450924566246488 345986 75 17632574912188096577 46194498 28 17894909684708776308 463206 1 18270680982172802254 59755656 215 18409729577411750855 6058803 2 17980217296616796624 9831232 110 18336541716366228095 > <PUBCHEM_SHAPE_MULTIPOLES> 655.72 20.13 5.26 1.12 28.95 4.04 -0.3 8.04 -8.2 -8.57 1.19 -0.14 -0.07 -0.3 > <PUBCHEM_SHAPE_SELFOVERLAP> 1421.912 > <PUBCHEM_SHAPE_VOLUME> 354.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for 6''-O-Acetylglycitin
