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Showing structure for CHEM022539: Thyroxine glucuronide
152424 -OEChem-03122010113D 55 57 0 1 0 0 0 0 0999 V2000 3.0766 4.1431 -0.8183 I 0 0 0 0 0 0 0 0 0 0 0 0 0.7854 -0.7504 2.0210 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.1977 0.1720 -3.3105 I 0 0 0 0 0 0 0 0 0 0 0 0 -3.5482 3.6221 1.5396 I 0 0 0 0 0 0 0 0 0 0 0 0 3.1295 -0.6250 0.0508 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0572 -0.8826 1.2252 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8985 1.4852 1.0184 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0565 -2.6061 -0.8905 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7119 1.7344 1.1030 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2873 -3.3458 -2.0343 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2986 -3.1282 0.0080 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0662 2.5616 -1.1336 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1634 -3.5435 -0.6451 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6679 -3.0819 0.9968 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3721 -1.5582 2.3692 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9864 -0.5398 0.3443 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2418 -1.8252 -0.0178 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0619 0.4656 1.0316 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9304 -1.5085 -0.7256 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7566 0.6386 0.2544 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0780 -2.7302 -0.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6675 1.7520 0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4954 2.8553 -0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5883 0.9198 0.7761 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2401 3.1272 -0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6670 1.1915 0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8410 2.2952 -0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3066 -0.9322 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1871 -0.0090 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8880 -2.0862 1.1082 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1059 1.7048 -0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3958 -0.2606 -1.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9307 1.1055 0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 0.6021 -1.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8832 1.9682 0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7790 -2.9309 0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4476 -0.0865 -0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0695 -2.4228 0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8541 0.1520 2.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0785 -1.0774 -1.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9541 1.1073 -0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6193 -1.5275 0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2176 -2.0873 -1.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5508 1.6043 1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7371 -4.1521 -2.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0853 3.9835 -1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4746 0.5139 0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1257 -0.3636 0.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7330 -1.3463 -0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7446 -2.7367 1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6068 -1.1258 -1.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5559 1.2976 1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0853 -0.9829 2.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1854 -2.3269 3.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4460 -4.0962 -1.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 16 1 0 0 0 0 6 42 1 0 0 0 0 7 20 1 0 0 0 0 7 22 1 0 0 0 0 8 17 1 0 0 0 0 8 43 1 0 0 0 0 9 18 1 0 0 0 0 9 44 1 0 0 0 0 10 21 1 0 0 0 0 10 45 1 0 0 0 0 11 21 2 0 0 0 0 12 27 1 0 0 0 0 12 31 1 0 0 0 0 13 36 1 0 0 0 0 13 55 1 0 0 0 0 14 36 2 0 0 0 0 15 30 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 32 2 0 0 0 0 29 33 1 0 0 0 0 30 36 1 0 0 0 0 30 50 1 0 0 0 0 31 34 2 0 0 0 0 31 35 1 0 0 0 0 32 34 1 0 0 0 0 32 51 1 0 0 0 0 33 35 2 0 0 0 0 33 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 152424 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 41 20 65 66 50 74 36 10 13 63 27 6 23 34 55 49 72 58 22 54 48 60 45 53 68 12 14 8 40 73 42 47 35 51 57 17 26 16 43 18 28 29 21 25 75 15 39 11 46 9 59 71 44 3 37 19 67 38 70 69 61 5 64 24 7 4 56 52 30 33 62 2 32 31 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 47 1 -0.08 10 -0.65 11 -0.57 12 -0.17 13 -0.65 14 -0.57 15 -0.99 16 0.28 17 0.28 18 0.28 19 0.34 2 -0.08 20 0.56 21 0.66 22 0.08 23 0.08 24 0.08 25 -0.15 26 -0.15 27 0.08 28 0.14 29 -0.14 3 -0.08 30 0.33 31 0.08 32 -0.15 33 -0.15 34 0.08 35 0.08 36 0.66 4 -0.08 42 0.4 43 0.4 44 0.4 45 0.5 46 0.15 47 0.15 5 -0.56 51 0.15 52 0.15 53 0.36 54 0.36 55 0.5 6 -0.68 7 -0.36 8 -0.68 9 -0.68 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 24 1 1 hydrophobe 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 15 cation 1 15 donor 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 3 10 11 21 anion 3 13 14 36 anion 6 22 23 24 25 26 27 rings 6 29 31 32 33 34 35 rings 6 5 16 17 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 36 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 0002536800000001 > <PUBCHEM_MMFF94_ENERGY> 116.1663 > <PUBCHEM_FEATURE_SELFOVERLAP> 121.986 > <PUBCHEM_SHAPE_FINGERPRINT> 10305334 12 18196942076654020625 10864689 126 18192151482347395511 11135609 12 18335979856617321881 11477941 20 15646765682765921558 11513181 2 17902522811015529119 117089 54 18338240495922686311 11828532 37 17460886343732663435 12422481 6 17775566420575652823 13402501 40 18408603677510780787 1361 2 18411133663284636116 13782708 43 18336541613144529936 14556957 393 14418127388445255487 15064986 96 17632304415633110453 15361156 5 18041010556730228269 15510800 12 18041563667520418355 15799311 1 18338537286288018157 15975801 100 16733254660721786182 19319366 153 17693379254062463941 20764821 26 18268140045150337791 21197605 99 18341611559918378018 21623969 137 18343581841573291746 21792965 2 17898561236365876962 22393880 68 17676471866182470221 23559900 14 18411127061635033425 24771750 20 17535478337995646636 25222932 49 18040703784654484194 354706 132 17898867746675606558 3737641 26 18129657470675800812 3886686 26 17982746168959887549 4073 2 18341613668420006744 4435113 14 18129112112592432862 46194498 28 18114175371989135004 469060 322 16805325479159034631 6431902 208 18341888602198227735 > <PUBCHEM_SHAPE_MULTIPOLES> 724.93 16.08 5.13 2.12 4.76 0.45 -1.02 -10.94 3.68 -0.03 -0.34 -1.58 -0.21 1.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 1466.199 > <PUBCHEM_SHAPE_VOLUME> 434.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM022539: Thyroxine glucuronide
