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Showing structure for CHEM029129: Yucalexin B5
131751681 -OEChem-03252308593D 49 52 0 1 0 0 0 0 0999 V2000 3.9478 -2.3315 -0.2807 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7506 -0.6042 0.4734 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4585 -2.7524 -0.2875 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5698 1.0149 -0.2150 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8355 -0.3534 -0.3790 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6578 -0.3699 0.1552 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4198 0.8513 -0.4579 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7337 2.1834 -0.7316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9046 0.9252 -0.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6867 2.1826 -0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7529 0.0747 -0.0471 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7081 -1.5501 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9500 0.9166 -0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3346 -1.6478 -0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1266 1.2107 1.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2104 -1.3580 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7284 -0.3939 1.6988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3465 0.6622 1.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5934 -0.4501 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8204 -1.7103 -0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2395 0.1786 -0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6935 1.5326 -1.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2815 1.7887 1.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7526 -0.4929 -1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3543 0.7082 -1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6796 2.1378 -1.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2122 3.1407 -0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3467 1.9213 -1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7850 0.4697 -1.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6547 2.3961 0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2274 3.0132 -0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4061 -2.4587 -0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5907 -1.7379 1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9098 -2.5355 0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1634 -1.7433 -1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6047 1.6791 2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7509 -0.5278 2.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1650 -1.2281 2.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3517 0.5255 2.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9363 0.6256 2.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4662 -0.1958 -1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8273 -0.4135 0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5921 1.2145 -0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3249 2.5369 -1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7708 1.6125 -1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5737 0.9112 -2.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0226 2.8404 0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7618 1.4480 2.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3535 1.7671 1.3337 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 20 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 11 21 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 19 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 20 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 18 2 0 0 0 0 15 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131751681 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 21 29 19 10 15 5 22 20 24 16 8 27 7 18 17 28 9 14 30 13 31 12 11 4 6 23 3 26 25 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.57 11 0.2 12 0.06 13 0.06 14 0.06 15 -0.29 16 0.45 18 -0.29 19 0.51 2 -0.57 20 0.51 3 -0.57 36 0.15 4 0.14 40 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 3 13 22 23 hydrophobe 6 4 5 6 7 8 10 rings 6 6 7 13 14 19 20 rings 8 4 5 9 11 12 15 16 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <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> 4 > <PUBCHEM_CONFORMER_ID> 07DA5F0100000002 > <PUBCHEM_MMFF94_ENERGY> 92.1145 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.562 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18187639211053907979 10366900 7 17846770784942845744 10498660 4 18260543394659462212 10616163 171 18412267258986630086 10646746 165 18343581863011075112 10863032 1 18343299249725508776 10967382 1 18409730664054489494 1100329 8 16682316210893250643 11132069 177 18334569122905845212 11552529 35 17774718783326968151 11578080 2 17630591517866185209 12173636 292 18200314308585982833 12236239 1 17458341932133525620 12403259 415 18342171184944600761 12403814 3 17748828497297056173 12422481 6 18266484091161654883 12553582 1 18334571386400972677 12633257 1 18126283039082669154 12788726 201 18042404639001607240 13140716 1 18339922614972591931 13224815 77 18409165515235990136 13583140 156 17988067980603813292 14178342 30 18411690006696868832 14223421 5 18268984448325590049 14251751 93 18040429963135356285 14289901 80 18340208586774416507 14790565 3 17906740202338285997 14866123 147 17119739380248383370 15196674 1 18337391547847769806 15209289 33 18114184154927664491 15442244 35 18411421678556983126 15536298 74 18413388717976221262 15788980 27 17313103021250697384 1601671 61 18410576189160939508 16752209 62 18189035634029514043 16945 1 18410286991189764181 17349148 13 17967809487683934290 17492 89 18337673138847451147 17804303 29 18270967842911466252 1813 80 17458630003631162964 18186145 218 18262518078803514633 19591789 44 18265896856508528023 200 152 16988560195396519444 20281475 54 18411140216766069148 20691752 17 17603873251813527802 21267235 1 18337120032831952046 21421861 104 17896875444490887162 221490 88 18263087784645689994 2334 1 18409727391363347415 23402539 116 17748821904506295820 23557571 272 18272093807079255471 23559900 14 18340201891637898078 2748010 2 18411135831372293095 296302 2 18131632270752620452 3286 77 18059848433445430808 335352 9 18194401087110474141 34934 24 18188482480495581301 350125 39 18411143545650469161 3545911 37 18412262839311970143 4214541 1 18411700975995824239 5104073 3 18411418371669698834 633830 44 16950568748467881796 69090 78 18411695465911479671 7364860 26 18193277622798955636 9709674 26 18334299802934625610 9981440 41 17254840191979362425 > <PUBCHEM_SHAPE_MULTIPOLES> 455.72 8.62 2.43 1.12 1.58 0.55 -0.28 1.41 0.38 -1.04 0.33 -0.08 -0.34 0.16 > <PUBCHEM_SHAPE_SELFOVERLAP> 997.485 > <PUBCHEM_SHAPE_VOLUME> 247.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM029129: Yucalexin B5
