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Showing structure for CHEM024594: Spinacetin
5321435 -OEChem-09042102593D 39 41 0 0 0 0 0 0 0999 V2000 -0.0829 -0.8464 -0.2727 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5732 -0.3647 0.0782 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0998 2.6447 -0.3153 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0574 1.9020 0.0183 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6624 2.9067 -0.1233 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3715 -2.8519 -0.0357 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0075 -0.6687 1.8122 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2003 -0.9580 -0.6818 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0419 0.5792 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4402 -0.6758 -0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7251 0.2794 -0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1597 -0.0447 -0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 1.7782 -0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2707 1.5453 -0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4315 0.6920 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2258 -1.8284 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2152 -0.4621 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6138 -1.7200 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9192 -0.2067 0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7590 -0.1898 -1.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2767 -0.5133 0.6731 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1166 -0.4964 -1.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8754 -0.6582 -0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1379 -0.3390 1.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6344 0.4967 2.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7591 -2.8093 -0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4592 -0.0964 1.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1803 -0.0670 -2.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5771 -0.6080 -2.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0248 2.3571 -0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4119 2.6245 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3097 -2.5960 -0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2260 -0.2936 1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7993 0.5467 1.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8746 -1.2446 1.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5618 -1.0738 0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8807 1.2319 2.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3190 0.9382 1.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2079 0.2040 3.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 17 1 0 0 0 0 2 24 1 0 0 0 0 3 14 1 0 0 0 0 3 30 1 0 0 0 0 4 15 1 0 0 0 0 4 31 1 0 0 0 0 5 13 2 0 0 0 0 6 18 1 0 0 0 0 6 32 1 0 0 0 0 7 21 1 0 0 0 0 7 25 1 0 0 0 0 8 23 1 0 0 0 0 8 36 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 19 21 1 0 0 0 0 19 27 1 0 0 0 0 20 22 2 0 0 0 0 20 28 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 29 1 0 0 0 0 24 33 1 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5321435 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 5 3 6 4 7 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 33 1 -0.16 10 0.08 11 0.05 12 0.03 13 0.47 14 0.09 15 0.08 16 -0.15 17 0.08 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 0.08 24 0.28 25 0.28 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.45 31 0.45 32 0.45 36 0.45 4 -0.53 5 -0.57 6 -0.53 7 -0.36 8 -0.53 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 donor 6 1 9 10 11 13 14 rings 6 12 19 20 21 22 23 rings 6 9 10 15 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <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> 174 > <PUBCHEM_CONFORMER_ID> 005132DB00000001 > <PUBCHEM_MMFF94_ENERGY> 96.6608 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.851 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18198326387505250474 11370993 144 16988571164547931571 12236239 1 17676775284257249052 12403259 415 17846495898983783948 12553582 1 18408039615355586383 12616971 3 17095242484414026444 12633257 1 18339935891354534383 12788726 201 18260270698622233105 13140716 1 18340208617377231665 13288520 33 18410579478789182383 13533116 47 17022899030680877816 13540713 5 18053679246386550535 13675066 3 17846498144787358838 13782708 43 17775287123833696190 13862211 1 18410012148291145239 14251752 14 17240756264560902639 14386348 63 17989490697463937038 15196674 1 18339366395854967391 17349148 13 17458062638751982858 17492 89 17979921837047364831 17804303 29 18412827984241950405 1813 80 17458350706155496134 18681886 176 18334864927006136254 19141452 34 17846501460861230151 200 152 16588022398822462468 20028762 73 18129382756252778535 21033648 29 17203034210433487874 21065201 7 18341051801156929598 21267235 1 18336276695029523975 21792934 111 18412543220037891497 21859007 373 18189314819921259373 22061861 79 14201112401635511634 22182313 1 18129109918090328903 2297311 6 18341342110548889972 23366157 5 17898011484393976916 23402539 116 18410855442974777359 23522609 53 17899452820122074893 23536379 177 15936407832201111647 23557571 272 18200600202878170052 23559900 14 18340768242546340156 23569914 152 12617191135297662019 23845131 108 17264426335904380321 2838139 119 14620241754977870753 3004659 81 18113341924899848774 314173 85 18343018904446600629 335352 9 18410578397127324005 3383291 50 18339644555439900395 3411729 13 18196087974936458048 34797466 226 18059027146427360580 3882209 13 17049611922770449422 4340502 62 14836413536221907845 5104073 3 18268157642168848051 57527293 21 17916849310492282702 59682541 52 13407338686334056866 59755656 215 18339366257905058383 602551 16 18411979157255124730 8863177 126 17679320812748148803 9709674 26 18120941869640935607 > <PUBCHEM_SHAPE_MULTIPOLES> 467.53 13.83 2.16 1.37 2.94 0.79 0.5 -4.79 4.55 -2.41 -0.22 2.57 -0.07 0.55 > <PUBCHEM_SHAPE_SELFOVERLAP> 1035.087 > <PUBCHEM_SHAPE_VOLUME> 250.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024594: Spinacetin
