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Showing structure for CHEM026721: Porric acid C
478956 -OEChem-03252306463D 29 31 0 0 0 0 0 0 0999 V2000 0.0457 -1.4201 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8702 -1.4676 -0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0979 3.0439 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2423 -1.7283 0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3041 -2.9155 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2111 0.5180 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1800 0.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 -0.3910 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2922 -0.8710 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4080 1.2578 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2343 -0.5241 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9458 2.0106 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4898 -1.5843 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6280 0.5680 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6654 -0.8281 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3436 1.9082 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9740 0.6619 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4411 2.7529 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8827 -1.8213 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4726 2.9878 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5054 -2.6682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5626 1.1258 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0618 0.6377 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4638 3.1447 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9385 3.1413 -0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9395 3.1406 0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5811 -0.8039 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0394 2.8002 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6680 -2.6122 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 15 1 0 0 0 0 2 27 1 0 0 0 0 3 16 1 0 0 0 0 3 28 1 0 0 0 0 4 19 1 0 0 0 0 4 29 1 0 0 0 0 5 19 2 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 18 1 0 0 0 0 11 17 2 0 0 0 0 11 19 1 0 0 0 0 12 16 2 0 0 0 0 12 20 1 0 0 0 0 13 15 2 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 16 17 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 478956 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.28 10 -0.14 11 0.09 12 -0.15 13 -0.15 14 -0.15 15 0.08 16 0.08 17 -0.15 18 0.14 19 0.63 2 -0.53 20 0.15 21 0.15 22 0.15 23 0.15 27 0.45 28 0.45 29 0.5 3 -0.53 4 -0.65 5 -0.57 8 0.14 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 donor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 19 anion 5 1 6 7 8 9 rings 6 6 9 10 13 14 15 rings 6 7 8 11 12 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 32 > <PUBCHEM_CONFORMER_ID> 00074EEC00000001 > <PUBCHEM_MMFF94_ENERGY> 46.1595 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.932 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18197190622195770418 10608611 8 18411697690536117144 10616163 171 18411702062728694846 10967382 1 18050286972781787936 11578080 2 17273957199008827297 12403259 226 18411976992243584296 12500047 106 18265609888205212389 12553582 1 18123468551482770703 13140716 1 18413110541318395816 13380535 76 18198058071543209445 138480 1 16177070788556952289 14178342 30 18265033791841850914 14223421 5 18339358677255664224 14790565 3 17256256363362073877 14965852 173 18410855443085507624 15196674 1 18410575072400747172 15375462 6 18267022945493859716 15442244 35 18409729543452880690 15536298 74 18341894130016355400 16945 1 18338517430506216804 17492 89 18410011061306229834 17804303 29 18411705352905154524 200 152 18130497613428534615 20510252 161 18342739636977598489 21267235 1 18410301332059217651 21501502 16 18408890641724376660 221490 88 18337115661045634306 23184049 29 18411420626479997204 2334 1 18339079392622584205 23366157 5 18113617937063540164 23402539 116 18342730811368450863 23463225 33 18410575132108185822 23557571 272 18272941500843490270 23558518 356 18261115209340953888 23559900 14 18412255160301068984 2748010 2 18411415141632797365 2871803 45 18335132137505374039 312423 11 18262251000546689172 3286 77 18334853944194511412 335352 9 18266741281454237820 34934 24 18192707843994674570 350125 39 18411142449885468376 4214541 1 18410855421710956384 4409770 3 17392179734691697556 5104073 3 18412260619336189928 69090 78 18337952264798304017 7097593 13 17971740095777658586 7364860 26 18341331214586475632 74978 22 18410008797657497984 7832392 63 18338514123729753432 81228 2 18187649149856514633 8809292 202 18408044004611813290 9709674 26 18341615897350024598 > <PUBCHEM_SHAPE_MULTIPOLES> 361.66 7.27 3.09 0.59 2.31 0.83 0 -2.09 0 -1.64 0 0.03 0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 818.597 > <PUBCHEM_SHAPE_VOLUME> 192.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM026721: Porric acid C
