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Showing structure for T3D2848: Propoxyphene
10100 -OEChem-10171908223D 54 55 0 1 0 0 0 0 0999 V2000 0.0187 0.5523 -1.0571 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4712 2.6897 -0.3152 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7184 -3.5935 -1.0925 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2922 0.0398 0.2559 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0829 -1.5282 0.1914 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7076 0.7172 1.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0082 -2.1776 -0.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7387 0.3765 0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2943 -2.2151 1.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1774 0.4667 0.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6884 0.4429 -0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0136 0.5945 1.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1493 1.9032 -1.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5683 -4.1329 -2.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6937 -3.7824 -1.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8623 1.3365 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7951 -0.6252 1.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0004 0.7478 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3255 0.8996 2.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1700 2.2773 -2.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3189 0.9762 1.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2140 1.1061 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1467 -0.8555 1.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8561 0.0102 0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0663 3.7740 -2.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9531 -1.6715 -0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5718 1.7965 1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5661 0.3528 2.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9185 -1.6336 -1.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0512 -2.1074 -0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3601 -2.2917 1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1008 -3.2364 1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1881 -1.7098 2.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4727 0.2647 -1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2994 0.5205 2.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3872 -3.6454 -3.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3985 -5.2087 -2.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6273 -4.0115 -1.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0302 -3.1159 -2.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3432 -3.6606 -0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8707 -4.8126 -1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3863 2.2059 -0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2780 -1.2989 2.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 0.8057 -0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5761 1.0704 3.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1884 1.9447 -2.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5328 1.7566 -3.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3408 1.2116 1.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7677 1.7830 -0.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6487 -1.7052 1.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9091 -0.1679 0.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 4.3221 -2.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3032 4.0135 -3.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9448 4.1364 -2.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 13 1 0 0 0 0 2 13 2 0 0 0 0 3 7 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 26 1 0 0 0 0 6 10 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 34 1 0 0 0 0 12 19 2 0 0 0 0 12 35 1 0 0 0 0 13 20 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 22 1 0 0 0 0 16 42 1 0 0 0 0 17 23 2 0 0 0 0 17 43 1 0 0 0 0 18 21 2 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 20 25 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 24 2 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10100 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 4 5 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.43 10 -0.14 11 -0.15 12 -0.15 13 0.66 14 0.27 15 0.27 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.06 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.81 34 0.15 35 0.15 4 0.42 42 0.15 43 0.15 44 0.15 45 0.15 48 0.15 49 0.15 50 0.15 51 0.15 6 0.14 7 0.27 8 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 2 acceptor 1 25 hydrophobe 1 3 cation 1 9 hydrophobe 6 10 16 17 22 23 24 rings 6 8 11 12 18 19 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 0000277400000001 > <PUBCHEM_MMFF94_ENERGY> 85.2234 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.446 > <PUBCHEM_SHAPE_FINGERPRINT> 10756046 70 17972039407515763172 10906281 52 17968387753834319541 11578080 2 17979367356220760140 12422481 6 18267005203290415802 12788726 201 17548969413849142874 13134695 92 17240478169396899701 13533116 47 17916311529205186163 14022347 108 17244169049806513513 14178342 30 18335433322493169097 14787075 74 17201906236331812713 14863182 85 18270415969984896667 14943834 7 17541944633805749564 15775530 1 17759512275284320892 1601671 61 18187087251742968761 16945 1 18271522091145173024 17980427 23 18115023125650406301 17980427 26 17417510450680369672 18915476 22 17911214149405138172 20600515 1 17313394391626349397 20691752 17 17606135995319915425 20905425 154 17897716566031771593 21033648 29 18131339839030028377 21285901 2 18044087965454443805 22149856 69 18126878047927789107 22182313 1 18189628146532834883 23419403 2 17836639734643842252 23557571 272 17969789575134845917 23558518 356 17033278239536984237 23559900 14 18267872678934984833 25222932 49 16987987423744455999 2748010 2 18189911807394886595 34934 24 17678183900365868804 3493558 16 14923932449447104486 4340502 62 17846493755257150387 59755656 520 17987781017381520256 633830 44 17203336614785987953 6442390 28 18130500929000907666 81228 2 17832958896516931370 9925002 15 17762894763993409021 9999458 23 17917715720516081720 > <PUBCHEM_SHAPE_MULTIPOLES> 497.77 6.58 4.31 2.54 3.75 3.62 -1.04 -1.88 4.11 -1.07 -5.05 -1.03 -0.74 1.41 > <PUBCHEM_SHAPE_SELFOVERLAP> 1039.616 > <PUBCHEM_SHAPE_VOLUME> 280.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2848: Propoxyphene