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Showing structure for CHEM005344: DIGERANYL ETHER
6441535 -OEChem-10091915253D 55 54 0 0 0 0 0 0 0999 V2000 0.0000 1.3744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2437 0.2913 1.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2436 0.2912 -1.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9984 -0.6810 0.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9984 -0.6812 -0.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2989 1.2162 1.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2989 1.2162 -1.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9664 1.2701 1.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9666 1.2701 -1.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9764 2.1738 0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9764 2.1740 -0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0747 -1.5727 0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0746 -1.5727 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9550 2.1460 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9551 2.1459 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0290 -1.7569 -1.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0290 -1.7569 1.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9079 -1.0663 -2.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0287 -2.7076 -1.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0287 -2.7076 1.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9077 -1.0662 2.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9693 0.8959 2.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6888 -0.2840 2.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9693 0.8957 -2.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6887 -0.2841 -2.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6301 -1.3225 1.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6848 -0.1212 0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6300 -1.3227 -1.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6849 -0.1213 -0.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 0.5889 2.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 0.5889 -2.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4917 2.7860 1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4322 2.8434 -0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4916 2.7860 -1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4322 2.8436 0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3813 -2.1448 0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3812 -2.1449 -0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0066 2.3088 0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5011 3.1408 0.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9211 1.7204 -0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0067 2.3088 -0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5013 3.1407 -0.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9214 1.7202 0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6342 -0.3824 -1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4706 -1.8077 -2.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2947 -0.4837 -2.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4003 -3.1886 -1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3664 -2.1738 -2.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5441 -3.4986 -2.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3665 -2.1738 2.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5441 -3.4986 2.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4002 -3.1885 1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2945 -0.4838 2.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4706 -1.8076 2.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6339 -0.3822 1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 12 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 13 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 8 2 0 0 0 0 6 14 1 0 0 0 0 7 9 2 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 16 2 0 0 0 0 12 36 1 0 0 0 0 13 17 2 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6441535 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 65 61 67 18 46 38 5 91 85 43 28 17 77 12 42 13 36 27 87 14 74 81 16 78 37 34 73 64 58 83 55 71 51 30 19 35 70 33 9 45 69 21 54 24 26 94 50 10 41 39 23 22 90 62 56 47 32 82 95 40 20 66 3 63 44 31 92 7 75 76 52 60 4 72 29 25 88 57 84 11 86 89 8 53 6 68 79 48 93 2 80 49 59 15 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.56 10 0.42 11 0.42 12 -0.29 13 -0.29 14 0.14 15 0.14 16 -0.28 17 -0.28 18 0.14 19 0.14 2 0.14 20 0.14 21 0.14 3 0.14 30 0.15 31 0.15 36 0.15 37 0.15 4 0.14 5 0.14 6 -0.28 7 -0.28 8 -0.29 9 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 14 hydrophobe 1 15 hydrophobe 3 16 18 19 hydrophobe 3 17 20 21 hydrophobe 4 2 4 6 12 hydrophobe 4 3 5 7 13 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00624A3F00000001 > <PUBCHEM_MMFF94_ENERGY> 22.3293 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.564 > <PUBCHEM_SHAPE_FINGERPRINT> 11796584 16 18269849626685804964 12373685 5 18338496599905022244 12410352 35 18410578370313066848 13167823 11 18410587179291387201 13692114 37 17831566592584891021 13887833 79 16153423947980429831 14251757 17 15791726390909733258 14428016 347 18192978349129721183 14480069 147 18116162245414306771 14508693 111 18055900241893890510 15001296 14 18268430303197764743 15537594 2 18264510466771619672 17857418 61 18410011035235135024 20554085 129 17058099784091910769 20621476 91 17418084451505287997 20645477 70 17168157745125436848 208703 8 18410863165374123455 21315759 227 17899985129298427067 21315764 371 18130784538877240338 235170 7 15791741831322196826 23559900 14 17417829317663743900 23596394 208 16225765216197691728 3459 110 13757779473593418285 351380 3 18338531784276312071 4283 87 18408890641660956274 46194498 28 15575862666068135044 463206 1 18335431208741291018 5085150 59 17845929638027114677 59682541 52 17604686938280544367 > <PUBCHEM_SHAPE_MULTIPOLES> 426.3 14.17 3.28 2.26 0 0.42 0 5.84 0 0 0 0 1.03 -4.11 > <PUBCHEM_SHAPE_SELFOVERLAP> 804.676 > <PUBCHEM_SHAPE_VOLUME> 265.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM005344: DIGERANYL ETHER
