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Showing structure for CHEM024250: 5-Methoxycanthin-6-one
259218 -OEChem-03252310073D 29 32 0 0 0 0 0 0 0999 V2000 3.6373 1.4042 -0.3233 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0842 2.5743 -0.2294 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0617 0.5434 -0.0940 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3414 -2.8761 -0.0295 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1851 -0.8219 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0581 -1.4116 0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2851 0.8691 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0018 -0.3395 0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3671 -1.5314 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1973 1.3603 -0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1064 -2.8133 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9415 2.1111 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4106 -0.2920 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5776 -0.7311 -0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5077 0.6162 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1247 -3.4738 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3373 2.1262 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0632 0.9436 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1199 1.7425 0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0389 -3.3608 0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3944 3.0453 -0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9917 -1.2078 0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5293 -1.2494 -0.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1581 -4.5590 0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8616 3.0784 0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1478 0.9785 0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4257 0.8502 1.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3747 2.3058 1.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0009 2.3796 0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 2 10 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 9 2 0 0 0 0 4 16 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 11 20 1 0 0 0 0 12 17 1 0 0 0 0 12 21 1 0 0 0 0 13 18 1 0 0 0 0 13 22 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 16 24 1 0 0 0 0 17 18 2 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 19 28 1 0 0 0 0 19 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 259218 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.36 10 0.56 11 -0.15 12 -0.15 13 -0.15 14 -0.18 15 0.09 16 0.16 17 -0.15 18 -0.15 19 0.28 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 3 0.29 4 -0.62 5 -0.15 7 -0.15 9 0.34 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 4 acceptor 5 3 5 6 7 8 rings 6 3 5 9 10 14 15 rings 6 4 5 6 9 11 16 rings 6 7 8 12 13 17 18 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> 1 > <PUBCHEM_CONFORMER_ID> 0003F49200000001 > <PUBCHEM_MMFF94_ENERGY> 59.0592 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.852 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 17982993834371179152 10411042 1 17113538113499260867 10493431 412 18412266172259703321 10608611 8 18119248363988825517 10967382 1 18337956675565933399 10980938 120 18336550412857454617 11370993 70 18411693300910761656 11680986 33 18336275560752209907 12173636 292 18411135874258597708 12390115 104 18198643170706948888 12553582 1 17040925836776202302 12788726 201 17612313356999174738 13140716 1 17905329880947912027 13380535 76 18409728490827359407 13583140 156 16806150181256386889 138480 1 17834114143486972718 14178342 30 18121203536397133168 14787075 74 17988071326700088449 14790565 3 18337688416452279148 15042514 8 18048036556011395474 15196674 1 18410576167184936477 15309172 13 18410865360312875785 15442244 35 17691127037446007161 15536298 74 18342740667653704668 16945 1 18337678631993779191 18186145 218 18270973336111555157 193761 8 17473828801959489693 19591789 44 18338241470473554470 20510252 161 18271249429599602865 20739085 24 18046932410135090489 212916 134 18199167616436453776 21524375 3 18342738541560523030 221490 88 18192442874646211523 2334 1 18337956688271441767 23366157 5 17897172325088104298 23402539 116 18126558153560922239 23419403 2 16613869481771284152 23558518 356 17756985979968729184 23559900 14 18051404072448542123 238 59 17539089936890617749 2748010 2 18336554797982049791 3071541 12 18123473782509999735 3091708 16 9192689602267753963 335352 9 18266179431160221814 33824 294 18336828598337460075 350125 39 18265901267386738768 352729 6 18193283115871573535 43471831 8 18408321073178840579 5104073 3 18264494992711445265 54173680 148 17977103788196163906 58807428 26 18409446994338798619 5939293 188 17691120440123065311 7364860 26 18195809557258400527 81228 2 17691397938113066963 84936 182 18129377107647558496 9709674 26 18271249446932329390 > <PUBCHEM_SHAPE_MULTIPOLES> 369.31 5.94 3.62 0.67 0.12 2.3 0.05 -4.47 0.68 -0.67 0.12 -0.2 -0.1 0.3 > <PUBCHEM_SHAPE_SELFOVERLAP> 847.771 > <PUBCHEM_SHAPE_VOLUME> 192.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024250: 5-Methoxycanthin-6-one
