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Showing structure for CHEM027650: Honyumine
13965865 -OEChem-09042105253D 45 48 0 0 0 0 0 0 0999 V2000 -3.6494 -1.4644 0.0163 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6753 2.9161 -0.1521 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8094 -2.1585 0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8172 3.0367 0.1252 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9856 -0.5888 -0.1533 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1463 -0.9867 0.4058 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9829 -0.9265 -0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1447 -0.4338 0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2913 0.9593 0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5838 -0.6085 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7033 0.7737 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3269 -0.2346 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5512 1.5608 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3216 -1.2023 0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2432 1.1650 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0808 0.5762 -0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9153 1.8165 0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0151 1.3790 -0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7595 -1.3892 1.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5832 -1.5701 -1.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6099 -0.8051 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2667 -2.4085 0.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3844 1.9603 -0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7513 -0.0162 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6392 1.3650 -0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4469 -2.7157 -1.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2915 -2.2877 0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0680 1.0186 -0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1291 2.4525 -0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7153 -2.4798 1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8126 -1.0897 1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3181 -0.9751 2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0141 -1.2869 -2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6286 -1.2790 -1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5358 -2.6637 -1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3824 -2.8033 1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0522 -2.5869 1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4328 -3.0131 -0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3114 3.0400 -0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5176 1.9882 -0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8579 3.3681 0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6512 0.1085 -0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3633 -2.0790 -1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9529 -3.6659 -1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4952 -2.9349 -0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 13 1 0 0 0 0 2 41 1 0 0 0 0 3 21 1 0 0 0 0 3 26 1 0 0 0 0 4 17 2 0 0 0 0 5 24 1 0 0 0 0 5 42 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 22 1 0 0 0 0 7 16 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 14 2 0 0 0 0 9 13 2 0 0 0 0 9 17 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 12 15 2 0 0 0 0 12 21 1 0 0 0 0 14 27 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 16 18 2 0 0 0 0 16 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 24 2 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 25 2 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 25 40 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 13965865 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.36 10 0.08 11 0.03 12 0.1 13 0.08 14 -0.15 15 0.09 16 -0.29 17 0.4 18 -0.18 2 -0.53 21 0.08 22 0.37 23 -0.15 24 0.08 25 -0.15 26 0.28 27 0.15 28 0.15 29 0.15 3 -0.36 39 0.15 4 -0.57 40 0.15 41 0.45 42 0.45 5 -0.53 6 -0.57 7 0.42 8 0.1 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 3 7 19 20 hydrophobe 6 1 7 10 11 16 18 rings 6 12 15 21 23 24 25 rings 6 6 8 9 12 15 17 rings 6 8 9 10 11 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <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> 24 > <PUBCHEM_CONFORMER_ID> 00D51A2900000001 > <PUBCHEM_MMFF94_ENERGY> 117.061 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.893 > <PUBCHEM_SHAPE_FINGERPRINT> 10693767 8 18271508888891134743 10967382 1 18337390547421200120 11578080 2 12974760072975900260 11963148 33 18337947995369697158 12107183 9 17836369241851073921 12166972 35 17748830734716463780 12236239 1 17846219985535930675 12403259 226 18410849924100667632 12596602 18 16988845028937637235 13140716 1 17833262396054306960 13402501 40 18335702771060147610 13862211 1 18410287038423445675 14341114 176 18410017654312423267 14787075 74 18334575767214691656 14790565 3 18409453600209950673 14866123 147 17694227668462448905 15081414 286 18410017675217976168 15196674 1 18409729547547654233 15352361 1 18411418401491817469 15927050 60 17548420757414942316 17492 89 18268148652518064326 17844677 252 18411426081178101347 18681886 176 18411694414019188160 19591789 44 18410291372071834074 200 152 18272368694061476297 20028762 73 18272645779265885726 20645477 70 18410855451939381302 21236236 1 18412265008961817521 21267235 1 18410018744696085186 21279426 13 18336263440665496797 21307412 95 17409379369141140406 21682296 61 18270689670733464479 221357 26 18410572881355418709 221490 88 18263367048056952889 22149856 69 18266193879962735089 22182313 1 18264744684439969997 22393880 68 18188202083471201133 23402539 116 18342452651821604013 23522609 53 18054540073270304817 23559900 14 18410567370965450241 23569914 152 17546417018186112615 2871803 45 18333726922794828081 3004659 81 18259984869044354596 314194 84 18342739654305296739 335352 9 18410572860756665549 350125 39 18409449167830003440 4073 2 18113341946337768579 4214541 1 18410292489085409141 4280585 95 17477488604050014966 46194498 28 17604147137557075780 463206 1 18269272533246757686 5104073 3 18411135810029455993 59755656 215 18408888434570246046 7495541 125 17846773022900076896 9709674 26 18408609166499752730 > <PUBCHEM_SHAPE_MULTIPOLES> 500.74 12.9 2.9 0.81 4.28 0.39 0.07 -5.26 1.65 -1.42 0.18 0.52 -0.36 0.31 > <PUBCHEM_SHAPE_SELFOVERLAP> 1122.041 > <PUBCHEM_SHAPE_VOLUME> 265.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM027650: Honyumine
