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Showing structure for CHEM035696: 9-OxoODE
5283011 -OEChem-10101908583D 51 50 0 0 0 0 0 0 0999 V2000 0.0983 3.5363 -0.6495 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6394 -2.4861 0.0389 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2912 -0.2716 -0.3262 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1453 0.4970 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6379 0.2574 0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0379 -0.7316 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7960 1.5080 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5276 -0.4406 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3013 1.2630 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3980 -1.6756 0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9295 -1.1702 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4538 -1.2732 0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5700 2.4648 -0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3470 -0.0141 0.8557 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9951 -2.4193 -0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8545 -1.3858 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.0995 0.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0532 2.3495 -0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5109 -2.5072 -0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1293 1.1638 0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6883 1.2361 0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4443 1.2716 0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3427 0.9089 -1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3371 -0.5380 -0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4275 -0.1079 1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7260 -1.5178 -0.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8787 -1.1251 1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1296 2.3259 0.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9662 1.8403 -1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8400 0.3531 0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6829 -0.0505 -1.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1333 1.0005 1.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0147 0.4252 -0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3009 -2.0287 1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0814 -2.4729 -0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4786 -2.1150 0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6524 -1.0404 -1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9075 -0.3279 -0.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7358 -1.4276 1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8206 0.9259 0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5925 -0.1611 1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7010 -2.2754 -1.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5600 -3.3692 -0.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3111 -0.8065 1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9774 -1.5837 -0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8382 -2.6816 0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8767 -3.3336 -1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6088 3.2481 -0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6721 2.0711 0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1426 0.3342 0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5844 -2.2791 -0.1242 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> 5283011 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 57 21 59 34 16 22 5 13 18 52 51 38 29 36 15 12 31 4 40 35 42 41 60 56 54 30 20 8 37 11 44 26 53 2 28 61 48 25 33 7 47 58 62 14 49 39 27 6 46 9 3 32 10 17 50 19 45 43 24 55 23 > <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> 00509CC300000001 > <PUBCHEM_MMFF94_ENERGY> 10.0248 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.504 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 18410293601672479508 10666366 153 18261103072301400373 11273773 46 18260269676979387323 11408170 108 18131075900499764551 11463208 3 18412547617283146631 11607047 74 18263930016045896828 11638347 137 18060137660642756627 12539745 222 17917434176836121969 12592606 108 18408321107907597281 13668630 136 18333445447834195104 14026016 60 15647600161559442922 14202775 3 18262803008185243243 14216079 64 18410854369211743386 14344974 52 11314317152330303825 155225 1 8790884086024827242 15690457 1 18342172297773276739 1768 4 9007060193165666839 1818759 1 18409168817997450995 18643901 69 18113900437782930997 20165401 70 18341890839802862255 2026 5 18411980230475261511 20771845 65 18272089422462096000 21130971 5 18335993020602933266 21130990 3 18272655602731576998 21267235 1 18409729552122267896 21304304 249 18410857672358384798 21307412 95 17676496076775448875 21585481 151 18341896294274113195 22224240 67 12751244722711792821 23569917 315 18191029096689743355 255183 451 18187365445908400524 2835820 83 18411700951049713286 28498 318 18334007320605386837 2851757 41 18409173220365848955 306946 40 13912617087365744310 445580 126 10735879469561755464 54039377 194 18409169900761434174 57828716 42 18412827985682087590 636775 8 18337958896924018222 > <PUBCHEM_SHAPE_MULTIPOLES> 414.56 38.28 3.21 0.75 4.46 0.94 -0.02 -48.34 3.01 -2.19 0.74 -0.77 -0.01 1.59 > <PUBCHEM_SHAPE_SELFOVERLAP> 775.579 > <PUBCHEM_SHAPE_VOLUME> 256.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM035696: 9-OxoODE
