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Showing structure for CHEM004988: CANTHAXANTHIN
5281227 -OEChem-09032120363D 94 95 0 0 0 0 0 0 0999 V2000 13.1123 -2.9986 1.4257 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.4315 2.5797 1.4180 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8875 0.4824 -0.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8494 -0.8540 -0.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8631 -0.6788 -1.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9382 0.2023 -1.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7265 -0.0094 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7458 -0.2485 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2688 -1.4352 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4205 0.9098 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6386 1.6253 -0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4073 1.0005 -2.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3171 -1.3168 -2.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4806 -2.0696 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7848 -1.1392 0.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9201 0.8673 0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0512 -1.9519 0.7793 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2631 1.5464 0.7692 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5443 0.8371 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4832 -0.9697 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7017 -1.6935 1.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9004 1.5271 1.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2937 0.3489 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2876 -0.3582 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0574 1.1313 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9800 -1.0145 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1799 2.6355 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9604 -2.5259 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8247 0.5799 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8008 -0.3558 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5352 1.2419 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4576 -0.9067 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3563 0.5977 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3595 -0.1310 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0218 1.2056 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9708 -0.5920 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9497 0.3843 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9112 0.2450 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9490 2.7117 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7230 -2.0807 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5475 0.7561 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5006 -0.0855 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3884 -1.3849 -1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7627 -0.3055 -1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5373 0.9550 -1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7943 -0.2597 -1.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8486 -0.8148 0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8900 -2.2908 -0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1256 1.6983 -0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9347 0.2316 0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5351 1.9177 -0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0140 2.5204 -0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9545 1.3381 0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2590 1.2461 -2.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8023 0.2477 -2.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8041 1.9109 -2.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6241 -2.1611 -2.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7916 -0.5048 -2.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1385 -1.6464 -2.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8252 -1.8189 0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7680 -2.8965 -0.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3420 -2.4505 -0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7256 1.9068 0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5564 -2.0522 0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1013 -2.4347 1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0534 -0.9222 2.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1283 -2.1905 2.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3763 1.9759 2.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1771 0.8249 2.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3781 2.3269 1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1241 -0.7221 -0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2251 0.7242 -0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8004 2.9358 -0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2534 3.1977 -0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6596 2.9988 0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4825 -2.9096 -0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4756 -2.9023 0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9825 -3.0047 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7650 -0.5092 0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8402 0.7343 -0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5221 2.3233 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3345 -1.9804 -0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3753 -0.4923 -0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4832 0.9516 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1169 -0.6933 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1119 1.3168 -0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9311 3.1061 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4344 3.1259 0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4453 3.1135 -0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2241 -2.5278 0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6862 -2.4063 0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1305 -2.5432 -0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3198 1.8179 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2380 -1.1377 -0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 18 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 9 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 6 10 1 0 0 0 0 6 45 1 0 0 0 0 6 46 1 0 0 0 0 7 15 2 0 0 0 0 7 19 1 0 0 0 0 8 16 2 0 0 0 0 8 20 1 0 0 0 0 9 17 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 10 18 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 12 56 1 0 0 0 0 13 57 1 0 0 0 0 13 58 1 0 0 0 0 13 59 1 0 0 0 0 14 60 1 0 0 0 0 14 61 1 0 0 0 0 14 62 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 19 23 2 0 0 0 0 19 63 1 0 0 0 0 20 24 2 0 0 0 0 20 64 1 0 0 0 0 21 65 1 0 0 0 0 21 66 1 0 0 0 0 21 67 1 0 0 0 0 22 68 1 0 0 0 0 22 69 1 0 0 0 0 22 70 1 0 0 0 0 23 25 1 0 0 0 0 23 71 1 0 0 0 0 24 26 1 0 0 0 0 24 72 1 0 0 0 0 25 27 1 0 0 0 0 25 29 2 0 0 0 0 26 28 1 0 0 0 0 26 30 2 0 0 0 0 27 73 1 0 0 0 0 27 74 1 0 0 0 0 27 75 1 0 0 0 0 28 76 1 0 0 0 0 28 77 1 0 0 0 0 28 78 1 0 0 0 0 29 31 1 0 0 0 0 29 79 1 0 0 0 0 30 32 1 0 0 0 0 30 80 1 0 0 0 0 31 33 2 0 0 0 0 31 81 1 0 0 0 0 32 34 2 0 0 0 0 32 82 1 0 0 0 0 33 35 1 0 0 0 0 33 83 1 0 0 0 0 34 36 1 0 0 0 0 34 84 1 0 0 0 0 35 37 2 0 0 0 0 35 39 1 0 0 0 0 36 38 2 0 0 0 0 36 40 1 0 0 0 0 37 41 1 0 0 0 0 37 85 1 0 0 0 0 38 42 1 0 0 0 0 38 86 1 0 0 0 0 39 87 1 0 0 0 0 39 88 1 0 0 0 0 39 89 1 0 0 0 0 40 90 1 0 0 0 0 40 91 1 0 0 0 0 40 92 1 0 0 0 0 41 42 2 0 0 0 0 41 93 1 0 0 0 0 42 94 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5281227 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 47 9 25 36 4 2 38 13 21 3 29 46 11 42 18 39 23 35 17 40 26 8 16 48 5 30 37 22 6 24 28 20 33 31 44 43 45 12 27 41 14 15 34 19 32 7 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 50 1 -0.57 10 0.06 15 -0.12 16 -0.12 17 0.49 18 0.49 19 -0.15 2 -0.57 20 -0.15 21 0.14 22 0.14 23 -0.15 24 -0.15 25 -0.14 26 -0.14 27 0.14 28 0.14 29 -0.15 3 0.14 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.14 36 -0.14 37 -0.15 38 -0.15 39 0.14 4 0.14 40 0.14 41 -0.15 42 -0.15 63 0.15 64 0.15 7 -0.14 71 0.15 72 0.15 79 0.15 8 -0.14 80 0.15 81 0.15 82 0.15 83 0.15 84 0.15 85 0.15 86 0.15 9 0.06 93 0.15 94 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 27 hydrophobe 1 28 hydrophobe 1 39 hydrophobe 1 40 hydrophobe 3 3 11 12 hydrophobe 3 4 13 14 hydrophobe 6 3 5 7 9 15 17 rings 6 4 6 8 10 16 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 42 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 9 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 3 > <PUBCHEM_CONFORMER_ID> 005095CB00000001 > <PUBCHEM_MMFF94_ENERGY> 115.6982 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.75 > <PUBCHEM_SHAPE_FINGERPRINT> 12013929 2 18259983798869563009 12559415 86 18040997323772505044 12559415 90 18202563990247802297 14251920 1 18410856568229730668 14251920 17 9943806690269597314 15061470 23 18343301504963719097 15219723 13 18335136462896488442 15343295 29 18412260620301761053 16728433 110 18271806874381474920 21026386 74 18262804103734785324 232437 2 18408885153605206054 3092352 35 18342737451905069383 3991529 128 11746934291909258288 57303763 39 11530772518393351153 9663363 56 15698282213442821553 > <PUBCHEM_SHAPE_MULTIPOLES> 852.6 99.01 2.39 1.22 7.06 0.15 -0.31 12.23 -4.88 -1.57 0.61 0 0.11 -6.34 > <PUBCHEM_SHAPE_SELFOVERLAP> 1742.769 > <PUBCHEM_SHAPE_VOLUME> 491.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004988: CANTHAXANTHIN
