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Showing structure for BMDB0000569 (Deoxypyridinoline)
11304480 -OEChem-09232116253D 57 57 0 1 0 0 0 0 0999 V2000 -1.0871 -3.0307 1.2195 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.5826 -3.7646 -1.4069 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9479 2.8587 -1.4117 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6822 -1.0210 1.1622 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1905 -3.9006 0.7743 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4220 3.0130 0.7997 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2828 -0.3849 -0.9272 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9250 -0.7251 -0.5258 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.4050 -1.3481 -0.0024 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1619 4.5655 1.1187 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0711 2.0280 -0.7119 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2515 0.1830 -0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3254 -0.6013 -0.9852 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1539 0.0745 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6605 -0.9515 0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1906 1.3007 -0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6118 0.2351 -0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0686 0.2709 -0.7913 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0887 -1.0445 0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2613 2.4077 0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4515 0.8813 0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7495 -1.9704 0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5579 -1.8281 0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0133 -1.7059 -0.2670 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1818 3.5811 0.0331 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9297 1.1274 0.4276 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9367 -3.2221 -0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6208 3.1209 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6918 -0.1490 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7001 -1.6048 -1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3299 -0.0244 -1.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1061 -0.5169 1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7282 1.0574 0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8717 1.7699 -1.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1894 0.9200 -0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6505 0.8496 -1.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0277 -0.7469 -0.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4601 1.1255 -1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4681 -0.0522 1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1533 -1.5799 1.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2456 2.7902 0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5818 1.9671 1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3980 0.2452 1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9931 1.8392 1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3311 -2.5715 0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7596 -1.3701 -1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8516 4.0677 -0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4249 1.5951 1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5112 -0.3349 -0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0011 -1.7197 -0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2086 4.8975 1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7083 5.3825 0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5830 2.9022 -0.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0528 2.2724 -0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5489 -4.7442 -1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8811 2.5702 -1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1875 -1.8372 0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 27 1 0 0 0 0 2 55 1 0 0 0 0 3 28 1 0 0 0 0 3 56 1 0 0 0 0 4 29 1 0 0 0 0 4 57 1 0 0 0 0 5 27 2 0 0 0 0 6 28 2 0 0 0 0 7 29 2 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 8 23 2 0 0 0 0 9 24 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 10 25 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 11 26 1 0 0 0 0 11 53 1 0 0 0 0 11 54 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 18 2 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 17 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 19 1 0 0 0 0 15 22 2 0 0 0 0 16 20 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 21 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 24 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 25 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 26 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 23 45 1 0 0 0 0 24 27 1 0 0 0 0 24 46 1 0 0 0 0 25 28 1 0 0 0 0 25 47 1 0 0 0 0 26 29 1 0 0 0 0 26 48 1 0 0 0 0 M CHG 2 1 -1 8 1 M END > <PUBCHEM_COMPOUND_CID> 11304480 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 65 81 30 89 31 63 24 47 7 59 53 86 51 37 10 2 12 44 61 5 72 42 19 79 22 74 82 57 67 35 8 90 76 25 23 52 45 85 54 73 71 9 60 77 62 58 4 18 46 28 20 36 88 56 84 33 17 92 75 93 34 16 13 50 78 91 11 80 70 3 21 14 64 41 48 87 68 26 66 15 29 39 55 27 32 83 6 40 43 49 38 69 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 36 1 -0.83 10 -0.99 11 -0.99 12 -0.14 13 0.49 15 -0.14 16 0.14 18 0.21 19 0.14 2 -0.65 22 -0.17 23 0.21 24 0.33 25 0.33 26 0.33 27 0.66 28 0.66 29 0.66 3 -0.65 38 0.15 4 -0.65 45 0.15 49 0.36 5 -0.57 50 0.36 51 0.36 52 0.36 53 0.36 54 0.36 55 0.5 56 0.5 57 0.5 6 -0.57 7 -0.57 8 -0.21 9 -0.99 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 16 1 10 cation 1 10 donor 1 11 cation 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 cation 1 9 donor 3 2 5 27 anion 3 3 6 28 anion 3 4 7 29 anion 6 8 12 15 18 22 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00AC7E2000000001 > <PUBCHEM_MMFF94_ENERGY> 54.9689 > <PUBCHEM_FEATURE_SELFOVERLAP> 81.376 > <PUBCHEM_SHAPE_FINGERPRINT> 10050765 1 18338798897373755390 100830 39 18411136914036776616 10319926 262 18340757200907667464 10411042 1 18050006885892650771 11101153 10 18192715772473200356 12107183 9 18046054974930016034 12390115 104 18410017598251196352 12788726 201 18191885606733588861 13782708 43 18130506440082654678 1577012 14 18113620089221983404 15778101 99 18411983525120878588 16087824 20 18411699877966486365 17844677 252 18336833091517102676 17980427 23 17968101936349689716 21236236 1 18409165510782819356 23402539 116 18262232347509601751 23559900 14 17971750232089860970 23929065 36 18340473560471153113 249057 25 17895199948021498084 283562 15 18335417989365177771 2838139 119 17916854726198720620 5104073 3 18114464449157835650 5969126 39 18271517715037865199 59755656 520 18334851671972435716 7226269 152 18261670488641254387 7808743 9 18338232670085799064 > <PUBCHEM_SHAPE_MULTIPOLES> 535.8 19.09 5.06 1.06 49.47 1.74 -0.05 5.14 0.32 -12.8 0.69 -0.08 -0.05 -0.47 > <PUBCHEM_SHAPE_SELFOVERLAP> 1088.442 > <PUBCHEM_SHAPE_VOLUME> 309.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0000569 (Deoxypyridinoline)
