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Showing structure for BMDB0004669 (9-OxoODE)
9839084 -OEChem-09032120513D 51 50 0 0 0 0 0 0 0999 V2000 0.6266 -4.1541 -0.5387 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6789 2.4802 0.4411 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4589 0.3346 -0.2710 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3592 -0.7412 -0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8453 -0.6296 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1698 0.5243 0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0978 -1.9430 -0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6796 0.3334 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4190 -1.7839 -0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4663 1.6071 0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9719 1.4191 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5708 2.8719 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1859 -3.0877 -0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2616 0.4196 0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2791 3.8314 -0.7199 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9540 1.3843 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6396 -1.0075 0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6695 -3.0907 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8615 5.2725 -0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8321 -2.0402 0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3924 -2.0007 0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5501 -1.0455 -1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7376 -1.5532 0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6479 -0.2955 1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4528 0.1473 -0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9628 0.8463 1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8272 1.3307 -0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3354 -2.3132 -1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4531 -2.7045 0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8888 0.0010 -1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0187 -0.4717 0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7731 -1.0741 -0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6424 -1.3858 0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1824 2.3949 -0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2514 1.9465 1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0583 1.3154 0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7428 1.1732 -1.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4848 2.9776 0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8181 3.1321 1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1819 0.5790 0.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5340 0.6385 1.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0461 3.5636 -1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3651 3.7445 -0.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7052 -1.2234 0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7842 5.3995 -0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1082 5.5830 0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3803 5.9415 -1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1481 -4.0568 -0.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3034 -3.0095 0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9045 -1.0429 0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6430 2.3234 0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 16 1 0 0 0 0 2 51 1 0 0 0 0 3 16 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 16 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 15 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 19 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 17 20 2 0 0 0 0 17 44 1 0 0 0 0 18 21 2 0 0 0 0 18 48 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9839084 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 30 78 76 48 56 16 7 40 35 64 14 43 26 37 28 59 18 31 11 54 6 23 8 17 19 55 36 75 10 44 3 41 53 49 29 68 27 63 22 58 51 71 72 65 74 33 20 25 62 47 70 34 13 42 24 57 2 38 73 77 5 9 69 45 50 52 12 46 15 61 67 4 79 32 60 21 39 66 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.57 10 0.06 13 0.49 14 0.14 16 0.66 17 -0.29 18 -0.14 2 -0.65 20 -0.15 21 -0.15 3 -0.57 44 0.15 48 0.15 49 0.15 50 0.15 51 0.5 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 16 anion 5 11 12 14 15 17 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 009621EC00000001 > <PUBCHEM_MMFF94_ENERGY> 11.1641 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.504 > <PUBCHEM_SHAPE_FINGERPRINT> 10049733 57 17894619340861924605 10673678 19 18412831295672304666 10693767 8 9583519802290514220 10917259 69 18193278719197751844 11273773 38 18339079393287709872 11374522 174 18043824280417279652 11578821 258 18267864979130567029 11828042 163 18339088181661430748 11828042 53 17469894741743015196 12888983 3 17823683184671619853 13944108 23 18412266160408996920 14026016 13 18268435809303932912 14142895 15 18412260654176111951 14251764 75 18337107994813912460 14429380 56 18337942412264503919 14565420 104 18333727987984589698 14598715 104 17313657128510113357 15475509 35 11025800920747053726 155225 6 18337393863358057316 17810953 82 18408886257158658694 19302320 297 18408880716566477026 19427546 62 18412262809427729470 20691028 202 18340483491015880872 21585482 57 18337943580638208583 3472631 163 18272933825800846774 444735 82 18339644439095312265 5047190 36 17606403413460446012 5364581 5 18334298703871092203 57634706 306 18261103059364010327 59682541 52 16343428319642636782 > <PUBCHEM_SHAPE_MULTIPOLES> 414.56 26.34 6.1 0.74 47.85 4.21 -0.02 33.79 -1.87 -13.55 1.33 -0.48 0.08 -2.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 776.256 > <PUBCHEM_SHAPE_VOLUME> 256.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0004669 (9-OxoODE)
