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Showing structure for CHEM028417: Cepharadione A
94577 -OEChem-03252311053D 34 38 0 0 0 0 0 0 0999 V2000 -2.1169 2.5647 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2372 4.0450 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9649 1.1556 -0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4426 -1.3974 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1556 -1.9024 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5484 -0.0224 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8027 0.4587 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8068 -1.4068 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 0.9048 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9002 -0.4866 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9420 1.8644 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6034 -1.8683 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2743 -2.3000 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1285 2.7342 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4225 2.2871 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9974 0.4080 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2629 -1.0616 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2823 -0.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6298 -2.8313 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6667 3.9288 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3719 -3.3477 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2955 -1.1157 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9685 -2.4594 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1004 -3.3744 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2471 2.9914 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6181 0.8794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3914 -3.8939 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0642 4.4328 0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0612 4.4281 -0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4400 -3.5850 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9354 -3.7858 -0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9356 -3.7865 0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3369 -0.8073 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7474 -3.2152 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 20 1 0 0 0 0 2 14 1 0 0 0 0 2 20 1 0 0 0 0 3 16 2 0 0 0 0 4 17 2 0 0 0 0 5 8 1 0 0 0 0 5 17 1 0 0 0 0 5 21 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 13 2 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 18 2 0 0 0 0 11 14 2 0 0 0 0 12 13 1 0 0 0 0 12 19 2 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 18 22 1 0 0 0 0 18 26 1 0 0 0 0 19 23 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 20 29 1 0 0 0 0 21 30 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 22 23 2 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 94577 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.36 11 0.08 13 -0.15 14 0.08 15 -0.15 16 0.48 17 0.63 18 -0.15 19 -0.15 2 -0.36 20 0.56 21 0.3 22 -0.15 23 -0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.57 33 0.15 34 0.15 4 -0.57 5 -0.48 8 0.12 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 1 2 11 14 20 rings 6 10 12 18 19 22 23 rings 6 5 6 8 9 16 17 rings 6 6 7 8 10 12 13 rings 6 6 7 9 11 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <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> 0001717100000001 > <PUBCHEM_MMFF94_ENERGY> 77.2329 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.933 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18052511333231627274 10411042 1 18410856602611406022 104564 63 18340208492274579806 10616163 171 18339362946711625870 10967382 1 18194683897795665543 1100329 8 17617655454174884282 11578080 2 17315322978071615748 116883 192 18412266099350669862 12035759 4 18044402593099050788 12553582 1 18410575127723762043 12788726 201 18261956254300785282 13140716 1 18122903389283153360 138480 1 15312378508676022369 14178342 30 18192414296049654490 14223421 5 18340767044513994194 14790565 3 17832996322387896324 14866123 147 17905888072036079363 15042514 8 18265894644869168722 15196674 1 18410574028122677830 15442244 35 18268152140030826633 16087824 20 18266180540095753253 16945 1 18410574002399924582 19591789 44 16320067377706242627 19930381 70 18122060081329562531 20028762 73 17623275080096151469 20510252 161 18270116790693764008 20739085 24 18194992775175590499 20775438 99 17190606616053961239 20905425 154 18341616975539510854 21029758 11 18410287056035980959 21197605 99 17979372863381768449 21267235 1 18338807796113417510 21421861 104 18188207598299218330 21478907 32 18410291368077540611 221490 88 17903360655934360059 23184049 29 18338517426301206254 2334 1 17834114529938720047 23558518 356 18117847607470553338 23559900 14 18411693279947290216 238 59 17401156499538926879 2748010 2 18194966236066116508 3091708 16 9207584703574495689 335352 9 18410856547298369471 34934 24 18339354274814069455 350125 39 18122351181043192417 352729 6 17835237840143826483 3886686 26 17471257714741764378 484989 97 18048034069895023285 5104073 3 18411138073313918066 54173680 148 18194401087157998346 5939293 188 18123187071962705122 6438718 38 17845084070187464149 6443956 14 18265051508349889989 7364860 26 17834394897088298361 81228 2 18261400996353813137 9709674 26 18126283034972305278 > <PUBCHEM_SHAPE_MULTIPOLES> 444.87 6.4 4.88 0.6 0.54 3.53 0 -4.43 0 0.34 0 0.04 -0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 1033.918 > <PUBCHEM_SHAPE_VOLUME> 225.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM028417: Cepharadione A
