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Showing structure for BMDB0002972 (Vitamin K1 2,3-epoxide)
5280845 -OEChem-10221914343D 80 82 0 1 0 0 0 0 0999 V2000 -2.5276 -3.0512 -0.7619 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1458 -1.5436 2.0721 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9226 -0.9970 -3.2757 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9648 -2.0635 0.1147 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9032 -1.9120 -1.3728 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7417 -2.5621 0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9656 -1.3063 0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8439 -1.0071 -2.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6238 -2.2677 -2.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7437 -0.2621 0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6859 -0.1201 -1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2711 -1.4967 1.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5685 0.5841 0.9289 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4531 0.8671 -1.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6737 -1.0738 2.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6795 0.0561 2.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3266 1.5678 0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2690 1.7089 -1.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1539 1.3197 3.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0879 2.3697 1.0366 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1027 1.8928 2.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1788 -1.6350 3.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2697 3.3393 0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5340 3.7734 -0.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2570 1.9281 -1.1181 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9337 2.6124 -1.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5459 0.7735 -2.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1956 2.9985 0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8133 -0.0507 -1.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 2.9283 -1.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7910 -0.7966 -0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0705 -1.6126 -0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2573 -2.6593 -1.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0517 -2.3024 1.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0769 -3.0721 1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2287 -3.3591 0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2106 -3.2364 -1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7808 -2.3423 -3.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1312 -1.4916 -1.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7111 -1.0163 0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6324 0.4956 2.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4281 0.9983 -2.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5474 -0.3140 3.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0711 0.3235 1.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9633 2.2243 0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8613 2.4751 -1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9488 2.0708 3.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9089 1.0811 4.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2757 1.4722 0.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9225 1.1657 2.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4339 2.7491 3.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3050 -2.6087 3.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5341 -0.9474 4.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0184 -1.7773 4.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0772 4.2452 1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1905 2.9171 1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3045 4.5517 -0.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6459 4.2616 -1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1338 1.4953 -0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0398 3.0090 -2.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1274 1.8719 -1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6862 0.0902 -2.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6187 1.1838 -3.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1658 3.0931 -0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0609 2.3726 0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3734 3.9886 0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7056 0.5803 -1.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8874 -0.7728 -2.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2508 3.7001 -0.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 2.4392 -0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5591 3.4200 -2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6748 -0.0763 0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9142 -1.4559 -0.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9321 -0.9333 -0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3625 -3.2796 -1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4920 -2.1972 -2.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0947 -3.3246 -1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2218 -3.0133 1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9366 -1.5657 1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9847 -2.8475 1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 7 2 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 12 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 11 14 2 0 0 0 0 12 15 2 0 0 0 0 12 40 1 0 0 0 0 13 17 1 0 0 0 0 13 41 1 0 0 0 0 14 18 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 16 19 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 2 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 19 21 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 20 28 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 26 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 30 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 29 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 31 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 31 32 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5280845 > <PUBCHEM_CONFORMER_RMSD> 2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 9 75 69 104 95 52 8 5 58 102 65 54 111 91 85 93 13 71 21 89 105 39 38 18 103 34 110 94 14 40 64 36 96 101 32 87 6 17 25 20 106 48 78 74 41 28 56 12 23 60 109 1 10 33 61 72 4 82 107 44 68 46 90 24 88 73 55 30 2 86 63 67 7 80 22 11 27 100 81 84 79 51 42 99 50 59 47 37 53 16 31 57 92 98 19 108 45 29 83 77 97 49 3 70 66 76 35 15 26 62 43 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.3 10 0.09 11 0.09 12 -0.29 13 -0.15 14 -0.15 15 -0.28 16 0.14 17 -0.15 18 -0.15 2 -0.57 22 0.14 3 -0.57 4 0.05 40 0.15 41 0.15 42 0.15 45 0.15 46 0.15 5 0.05 6 0.23 7 0.48 8 0.48 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 22 hydrophobe 1 28 hydrophobe 1 3 acceptor 1 30 hydrophobe 3 32 33 34 hydrophobe 6 10 11 13 14 17 18 rings 7 1 4 5 7 8 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 34 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0050944D00000009 > <PUBCHEM_MMFF94_ENERGY> 61.5959 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.679 > <PUBCHEM_SHAPE_FINGERPRINT> 10842051 180 9367045732410348892 11211813 140 18043802092589237042 11427363 43 18202010914924710874 11513181 2 17342057680467676250 12156800 1 17556556778319374364 13642711 20 17895204276541365434 14251757 17 18117284863665097004 14279260 333 17823978936367190450 19311894 1 18409172134086645897 23572383 38 14261353539888298894 25265897 201 17701235152877685033 3459 83 18411985736944406148 437795 139 16916487268462534807 4394409 98 18201157650815240894 4918855 1 16877943853780215859 5081480 168 18187633717964822632 57527295 17 18190749820054805806 > <PUBCHEM_SHAPE_MULTIPOLES> 682.1 12.15 4.37 3.35 9.72 2.22 1.57 -3.39 -6.26 2.66 -0.2 0.01 -0.73 -0.78 > <PUBCHEM_SHAPE_SELFOVERLAP> 1392.105 > <PUBCHEM_SHAPE_VOLUME> 395.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0002972 (Vitamin K1 2,3-epoxide)
