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Showing structure for FDB015647 (Yucalexin B7)
14191183 -OEChem-03232319413D 50 53 0 1 0 0 0 0 0999 V2000 -3.8005 -2.2022 0.5656 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5313 -2.7188 -0.4005 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8510 -0.4370 -0.1561 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3161 1.0406 0.0981 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6224 -0.3238 0.4126 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6554 0.8049 0.3968 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4421 2.2412 0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6433 1.0817 0.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9969 2.1334 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2174 0.7670 0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5278 0.1534 0.0596 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5371 -1.5452 0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4932 -1.7339 0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8842 1.0887 -1.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8624 -0.5256 -1.7028 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0315 -1.2777 0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7729 -0.5942 0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1194 0.5676 -1.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9826 -1.7598 0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6889 1.0533 -1.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8796 1.8459 1.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0071 0.3403 0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5122 -0.3398 1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5214 0.7633 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4117 2.3421 1.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8837 3.1724 0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0544 2.1013 0.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5243 0.7406 1.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0174 2.2541 -1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5456 2.9878 0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2609 -2.3771 0.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4279 -1.8930 -0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0499 -2.6206 -0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3457 -1.8269 1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3585 1.4417 -2.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7162 0.4397 -2.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8002 -0.9350 -2.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0930 -1.1989 -2.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7388 -0.6719 1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8220 -0.7125 0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7200 0.4421 -2.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2609 1.9809 -1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7795 1.1684 -1.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4532 0.2478 -1.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5321 1.7707 2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9703 1.7314 1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6710 2.8602 0.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2339 0.0935 1.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3273 1.3731 0.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6218 -0.3110 -0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 19 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 13 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 5 12 1 0 0 0 0 5 23 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 11 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 17 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 11 22 1 0 0 0 0 12 16 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 19 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 18 2 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14191183 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 23 33 35 20 36 26 13 21 22 19 15 3 17 9 25 29 14 7 30 24 4 32 5 12 27 31 8 18 6 28 34 10 2 16 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.57 11 0.2 12 0.06 13 0.06 14 -0.29 16 0.45 17 0.06 18 -0.29 19 0.45 2 -0.57 35 0.15 4 0.14 41 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 3 10 20 21 hydrophobe 6 3 4 5 6 7 9 rings 6 3 6 10 13 17 19 rings 8 4 5 8 11 12 14 16 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 6 > <PUBCHEM_CONFORMER_ID> 00D88A4F00000001 > <PUBCHEM_MMFF94_ENERGY> 91.4505 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.475 > <PUBCHEM_SHAPE_FINGERPRINT> 10616163 171 18338521965992019202 10863032 1 18411981364345796017 10967382 1 18411135848689214738 11132069 177 18334288803291057673 11578080 2 17460016415069611924 12236239 1 17775562040553321245 12403814 3 17676486164217944797 12553582 1 18412826880272013376 12633257 1 18337669698609750354 12788726 201 17917160381725069089 13140716 1 18338232670017006498 13224815 77 18341891909201687304 13296908 3 18408041788482470018 13533116 47 18342739577101374043 13583140 156 18340473551954967604 14115302 16 18113910329466965087 14223421 5 18410852144682525592 14289901 80 17894911827970763492 14787075 74 18116152349355293722 14790565 3 17977672235908944168 14866123 147 17188411564893700482 15196674 1 18410292540287088483 15219456 202 18408879637748892075 15238133 3 16629689422680633435 15309172 13 17632295691805621063 15536298 74 18412262822274675306 16945 1 18410851083667737676 17349148 13 18337372890852714440 17492 89 18410856572546784531 1813 80 17022905670510471701 18186145 218 18114179679439847018 19141452 34 18408324402427308923 19591789 44 17762059139525314384 200 152 18130496539971423759 20281475 54 18408608067130471713 20905425 154 18341899558765450828 21267235 1 18339088102869170562 21501502 16 18270407066333036896 221490 88 18408891728483211882 2334 1 18409447007424413450 23402539 116 18200862973156008613 23557571 272 17676485025629826269 23559900 14 18337384925467512066 2748010 2 18409448081139785638 296302 2 18186522137178426861 335352 9 18122907525479194581 34934 24 18342451581884065185 350125 39 18265339412898164128 3545911 37 18408887342914933376 5104073 3 18410293614197835267 59755656 215 18410296909023436286 633830 44 18059860601198751572 7364860 26 18342737391126472722 9709674 26 18340483361739587550 > <PUBCHEM_SHAPE_MULTIPOLES> 441.01 8.1 2.42 1.15 1.68 0.57 -0.4 0.78 0.84 -1.23 0.28 -0.12 -0.22 0.49 > <PUBCHEM_SHAPE_SELFOVERLAP> 957.634 > <PUBCHEM_SHAPE_VOLUME> 241.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB015647 (Yucalexin B7)
