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Showing structure for CHEM016731: Iocarmic acid
25229 -OEChem-10131909053D 62 63 0 0 0 0 0 0 0999 V2000 -4.1869 1.8523 -2.3195 I 0 0 0 0 0 0 0 0 0 0 0 0 1.0309 -0.1192 -2.1166 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.0578 0.2408 2.6671 I 0 0 0 0 0 0 0 0 0 0 0 0 6.0305 2.1688 0.5338 I 0 0 0 0 0 0 0 0 0 0 0 0 -6.3209 -2.5519 1.3316 I 0 0 0 0 0 0 0 0 0 0 0 0 5.3858 -3.8738 -0.0620 I 0 0 0 0 0 0 0 0 0 0 0 0 -3.0939 3.7764 -0.0512 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0289 2.8232 1.2550 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1526 0.1942 -0.9484 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7758 -3.3101 -2.5679 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9144 -2.9285 2.6450 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5574 -1.1239 2.0749 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0233 -1.4902 4.0118 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7596 -1.0631 0.1467 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8926 1.7587 -0.0541 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1627 1.9943 -0.9342 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9953 -1.3763 -2.2016 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7374 -3.4160 -0.4974 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0967 4.2280 0.6919 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4084 4.9713 0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7320 3.8027 -0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3628 4.2453 -0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0551 3.1359 -0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8851 2.9432 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8817 0.7966 0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6593 0.6826 -0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9885 0.6405 -0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9149 -0.4163 -1.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7504 0.0038 1.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8931 0.4895 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9641 -0.3085 -0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4041 -1.7082 -0.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7260 -0.9453 1.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3824 -0.8025 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8327 -1.1014 0.8668 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6379 -1.9013 -0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1262 -0.4705 -1.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6215 -2.8611 -1.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5882 -1.7772 2.8979 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6771 -1.0050 0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0438 -1.6287 -3.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9142 -4.5694 -0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3182 3.3403 1.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5217 4.8683 1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1613 5.9442 -0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9132 5.1836 1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9625 4.6815 -1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1567 3.1250 -1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2365 4.8809 -0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8836 4.0711 -1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9485 1.4658 0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.1061 -1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1308 -1.9022 -2.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 -2.9838 0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6307 -2.4818 -2.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5813 -1.8686 -4.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6911 -0.7545 -3.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0649 -4.2168 -1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8020 -5.1482 0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3681 -5.1876 -1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8243 -3.4838 3.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4268 -1.2589 2.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 5 35 1 0 0 0 0 6 36 1 0 0 0 0 7 23 2 0 0 0 0 8 24 2 0 0 0 0 9 37 2 0 0 0 0 10 38 2 0 0 0 0 11 39 1 0 0 0 0 11 61 1 0 0 0 0 12 40 1 0 0 0 0 12 62 1 0 0 0 0 13 39 2 0 0 0 0 14 40 2 0 0 0 0 15 23 1 0 0 0 0 15 25 1 0 0 0 0 15 51 1 0 0 0 0 16 24 1 0 0 0 0 16 26 1 0 0 0 0 16 52 1 0 0 0 0 17 37 1 0 0 0 0 17 41 1 0 0 0 0 17 53 1 0 0 0 0 18 38 1 0 0 0 0 18 42 1 0 0 0 0 18 54 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 25 27 2 0 0 0 0 25 29 1 0 0 0 0 26 28 2 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 29 33 2 0 0 0 0 30 34 2 0 0 0 0 31 35 2 0 0 0 0 31 37 1 0 0 0 0 32 36 2 0 0 0 0 32 38 1 0 0 0 0 33 35 1 0 0 0 0 33 39 1 0 0 0 0 34 36 1 0 0 0 0 34 40 1 0 0 0 0 41 55 1 0 0 0 0 41 56 1 0 0 0 0 41 57 1 0 0 0 0 42 58 1 0 0 0 0 42 59 1 0 0 0 0 42 60 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 25229 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 21 36 32 30 58 43 69 41 18 72 57 45 13 10 38 3 16 48 4 26 47 59 52 31 40 44 46 54 37 64 63 28 11 66 70 49 67 27 5 53 20 73 2 29 15 7 23 35 56 51 6 42 12 39 55 68 60 50 74 9 14 71 62 65 8 22 34 25 61 24 33 19 17 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 46 1 -0.08 10 -0.57 11 -0.65 12 -0.65 13 -0.57 14 -0.57 15 -0.55 16 -0.55 17 -0.73 18 -0.73 2 -0.08 21 0.06 22 0.06 23 0.57 24 0.57 25 0.12 26 0.12 27 0.08 28 0.08 29 0.08 3 -0.08 30 0.08 31 0.09 32 0.09 33 0.09 34 0.09 35 0.08 36 0.08 37 0.54 38 0.54 39 0.63 4 -0.08 40 0.63 41 0.3 42 0.3 5 -0.08 51 0.37 52 0.37 53 0.37 54 0.37 6 -0.08 61 0.5 62 0.5 7 -0.57 8 -0.57 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 15 > <PUBCHEM_PHARMACOPHORE_FEATURES> 23 1 1 hydrophobe 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 15 donor 1 16 donor 1 17 donor 1 18 donor 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 hydrophobe 1 6 hydrophobe 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 11 13 39 anion 3 12 14 40 anion 4 19 20 21 22 hydrophobe 6 25 27 29 31 33 35 rings 6 26 28 30 32 34 36 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 42 > <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> 10 > <PUBCHEM_CONFORMER_ID> 0000628D00000001 > <PUBCHEM_MMFF94_ENERGY> 176.3903 > <PUBCHEM_FEATURE_SELFOVERLAP> 116.849 > <PUBCHEM_SHAPE_FINGERPRINT> 10169797 241 18269574779713758606 10838868 158 18120390774066478282 11146851 88 18408886252331305202 11204353 107 17975987780258828996 117089 54 18409455769410794544 11828532 37 17533231996609770651 12202916 173 18335973216777224034 12758862 65 18341040879281976048 12977781 61 17901100043311623867 1361 2 18270111443818442941 1361 87 17967821590801833929 13636023 51 17604147146553159708 14040221 137 17698418252007840216 15274700 208 17058636586622395064 15361156 5 18194420921296165253 15815584 197 18270412585750933230 19315092 285 17489299832579640849 20764821 26 18125444365071262756 23559900 14 17749953383460079325 23572383 38 18187368735293302527 3044373 233 18263668245418290891 4015057 19 18410572925059770833 437795 96 18191590958881457555 4435113 14 18042131015235195361 469060 322 18131349700385040021 508706 21 18043264460798118938 5309563 4 18339936968927472256 613672 6 18337404759214820434 > <PUBCHEM_SHAPE_MULTIPOLES> 869.07 18.61 6.25 2.86 1.29 3.18 -0.91 -11.28 1.41 -4.78 0.28 5 -1.93 2.85 > <PUBCHEM_SHAPE_SELFOVERLAP> 1704.81 > <PUBCHEM_SHAPE_VOLUME> 535.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM016731: Iocarmic acid
