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Showing structure for BMDB0002020 (3'-hydroxy-e,e-caroten-3-one)
14409079 -OEChem-09032120143D 96 97 0 1 0 0 0 0 0999 V2000 14.4421 2.8303 0.6022 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.5761 2.1564 -0.3769 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2009 1.5951 -0.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2488 0.2601 -0.0628 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5975 2.2550 -0.8293 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0407 2.5671 0.6020 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9758 0.3913 1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8727 1.2968 -2.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1363 2.5841 -0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2071 0.0203 1.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7679 1.4433 1.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8821 -0.3550 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3733 -0.4397 0.1914 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.8903 1.3698 1.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8480 -0.7373 2.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1928 -0.3886 -1.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3239 0.1730 2.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2817 -1.0447 1.7695 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6520 1.3696 -0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 -1.5533 -0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1005 0.3434 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2394 0.4365 -1.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7772 -1.3292 -2.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2453 -2.1813 -0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8763 -0.2076 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3164 -3.6706 -0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6019 0.4886 -0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0548 -1.5519 -0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6519 1.9764 -0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3943 -0.1143 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7381 -2.1433 -0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0789 0.4801 -0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6060 -1.4236 -0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9459 -0.2393 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2344 -1.9255 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5740 0.2617 -0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0632 -3.4008 0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2170 -1.0447 -0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5569 -0.6195 -0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4021 1.7362 -0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7955 -1.3124 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1354 -0.3524 -0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8720 -0.4429 -0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6185 3.1812 -1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3400 1.5982 -1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5405 3.4688 0.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8752 0.8592 -2.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5964 0.5975 -2.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8984 2.2135 -2.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1190 2.2339 -0.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2385 3.5616 -0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2170 2.7419 0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2624 1.4991 2.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1124 -1.4938 0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1508 0.2003 0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1574 2.1837 1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5985 1.6134 1.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8302 -0.7929 2.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5258 -0.6172 3.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0940 -1.6914 1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7775 -0.7528 2.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9323 0.4094 3.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5925 0.9811 2.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8147 -2.0058 2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9789 -1.2198 0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8778 -0.7392 2.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5995 3.5770 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2146 1.4081 -0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2885 -2.1253 -0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8140 0.4601 -2.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7547 -1.1146 -2.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4273 -1.2505 -3.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8211 -2.3651 -1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7982 -1.2773 0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1644 -4.2007 -0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2935 -3.9722 0.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5829 -4.0246 0.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0547 -0.4773 -0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6976 2.4857 -0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2193 2.1751 -1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1550 2.4850 0.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3844 -1.1885 0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6874 -3.2119 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0050 1.5413 -0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6950 -0.3527 -0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0339 -1.3087 0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5618 -3.6834 1.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4905 -3.9895 -0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0218 -3.7139 0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4586 0.0014 -0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7988 -1.6653 0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8290 2.3273 0.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8998 2.0171 -1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3604 2.0486 -0.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4766 -2.3312 0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1837 0.6664 -0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 67 1 0 0 0 0 2 19 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 6 11 1 0 0 0 0 6 46 1 0 0 0 0 7 11 2 0 0 0 0 7 15 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 9 50 1 0 0 0 0 9 51 1 0 0 0 0 9 52 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 53 1 0 0 0 0 12 20 2 0 0 0 0 12 55 1 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 13 54 1 0 0 0 0 14 19 1 0 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 15 58 1 0 0 0 0 15 59 1 0 0 0 0 15 60 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 61 1 0 0 0 0 17 62 1 0 0 0 0 17 63 1 0 0 0 0 18 64 1 0 0 0 0 18 65 1 0 0 0 0 18 66 1 0 0 0 0 19 22 1 0 0 0 0 20 24 1 0 0 0 0 20 69 1 0 0 0 0 21 25 2 0 0 0 0 21 68 1 0 0 0 0 22 70 1 0 0 0 0 23 71 1 0 0 0 0 23 72 1 0 0 0 0 23 73 1 0 0 0 0 24 26 1 0 0 0 0 24 28 2 0 0 0 0 25 27 1 0 0 0 0 25 74 1 0 0 0 0 26 75 1 0 0 0 0 26 76 1 0 0 0 0 26 77 1 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 28 31 1 0 0 0 0 28 78 1 0 0 0 0 29 79 1 0 0 0 0 29 80 1 0 0 0 0 29 81 1 0 0 0 0 30 32 1 0 0 0 0 30 82 1 0 0 0 0 31 33 2 0 0 0 0 31 83 1 0 0 0 0 32 34 2 0 0 0 0 32 84 1 0 0 0 0 33 35 1 0 0 0 0 33 85 1 0 0 0 0 34 36 1 0 0 0 0 34 86 1 0 0 0 0 35 37 1 0 0 0 0 35 38 2 0 0 0 0 36 39 2 0 0 0 0 36 40 1 0 0 0 0 37 87 1 0 0 0 0 37 88 1 0 0 0 0 37 89 1 0 0 0 0 38 41 1 0 0 0 0 38 90 1 0 0 0 0 39 42 1 0 0 0 0 39 91 1 0 0 0 0 40 92 1 0 0 0 0 40 93 1 0 0 0 0 40 94 1 0 0 0 0 41 42 2 0 0 0 0 41 95 1 0 0 0 0 42 96 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14409079 > <PUBCHEM_CONFORMER_RMSD> 1.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 22 24 9 23 28 7 2 25 18 3 16 13 27 26 21 6 15 14 20 12 19 5 11 4 10 17 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 52 1 -0.68 11 -0.29 12 -0.29 13 0.28 14 0.06 15 0.14 16 -0.28 19 0.49 2 -0.57 20 -0.15 21 -0.29 22 -0.14 23 0.14 24 -0.14 25 -0.15 26 0.14 27 -0.14 28 -0.15 29 0.14 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.14 36 -0.14 37 0.14 38 -0.15 39 -0.15 4 0.28 40 0.14 41 -0.15 42 -0.15 53 0.15 55 0.15 6 0.42 67 0.4 68 0.15 69 0.15 7 -0.28 70 0.15 74 0.15 78 0.15 82 0.15 83 0.15 84 0.15 85 0.15 86 0.15 90 0.15 91 0.15 95 0.15 96 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 26 hydrophobe 1 29 hydrophobe 1 37 hydrophobe 1 40 hydrophobe 3 10 17 18 hydrophobe 3 3 8 9 hydrophobe 6 10 13 14 16 19 22 rings 6 3 4 5 6 7 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 42 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 8 > <PUBCHEM_CONFORMER_ID> 00DBDD7700000001 > <PUBCHEM_MMFF94_ENERGY> 97.264 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.825 > <PUBCHEM_SHAPE_FINGERPRINT> 12013929 2 11455885858818435487 12559415 86 12391519676394586619 14251920 17 18411699894144100710 15061470 23 18411419493230986807 16728433 110 18335140877816367758 21026386 10 12397392130969405880 23378982 100 14924211709307302662 3991529 128 17775284972165473468 57303763 39 17703503390154360671 59584819 99 18114464583447437092 9663363 56 17167582674689637631 > <PUBCHEM_SHAPE_MULTIPOLES> 852.6 92.27 2.97 1.57 53.19 0.67 0.44 -47.61 13.96 -11.63 -0.24 1.38 -0.17 -0.4 > <PUBCHEM_SHAPE_SELFOVERLAP> 1730.574 > <PUBCHEM_SHAPE_VOLUME> 493.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0002020 (3'-hydroxy-e,e-caroten-3-one)
