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Showing structure for CHEM063316: Naphthol AS-MX phosphate
74136 -OEChem-09212610103D 44 46 0 0 0 0 0 0 0999 V2000 0.6263 -3.0669 0.2664 P 0 0 0 0 0 0 0 0 0 0 0 0 0.3481 -1.4737 0.2992 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6577 2.3416 0.9482 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4576 -3.3514 1.6245 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8305 -3.6894 0.5968 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2493 -3.5833 -0.9980 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3918 0.3839 -0.1167 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9620 0.8412 0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2976 1.4513 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6431 0.0796 -0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3017 -0.5077 0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9522 1.8155 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8005 0.5331 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6333 -0.8875 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6057 -0.4479 -0.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4224 1.2577 0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3075 2.4183 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9884 -0.2848 -0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5515 0.8597 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9908 -0.2834 -0.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3420 1.6742 0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7271 1.8384 0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6391 2.0381 -0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9789 0.6893 -0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0327 -1.6815 -1.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0325 1.0356 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6862 2.8712 0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9297 -1.9310 -0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0546 -0.4598 -0.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0654 3.4786 -0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2779 -1.3330 -0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6382 -1.0426 -1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7803 2.4784 0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1531 2.7341 0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4106 2.7959 -0.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0156 0.3941 -0.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3082 -1.4304 -2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5572 -2.2967 -0.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8081 -2.2939 -1.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5422 0.0718 0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3498 1.6581 0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3638 1.5106 -0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7949 -4.2568 1.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9564 -4.6602 0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 2 11 1 0 0 0 0 3 16 2 0 0 0 0 4 43 1 0 0 0 0 5 44 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 17 2 0 0 0 0 10 14 1 0 0 0 0 10 18 2 0 0 0 0 11 14 2 0 0 0 0 12 27 1 0 0 0 0 13 15 2 0 0 0 0 13 21 1 0 0 0 0 14 28 1 0 0 0 0 15 20 1 0 0 0 0 15 25 1 0 0 0 0 17 23 1 0 0 0 0 17 30 1 0 0 0 0 18 24 1 0 0 0 0 18 31 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 19 26 1 0 0 0 0 20 32 1 0 0 0 0 21 22 2 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 23 24 2 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 74136 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 16 11 18 19 9 12 23 10 22 3 14 7 6 1 8 5 17 13 21 20 4 15 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 36 1 1.51 11 0.08 12 -0.15 13 0.12 14 -0.15 15 -0.14 16 0.54 17 -0.15 18 -0.15 19 -0.14 2 -0.35 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.14 26 0.14 27 0.15 28 0.15 29 0.37 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.77 43 0.5 44 0.5 5 -0.77 6 -0.7 7 -0.55 8 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 4 1 4 5 6 anion 6 13 15 19 20 21 22 rings 6 8 9 10 11 12 14 rings 6 9 10 17 18 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0001219800000002 > <PUBCHEM_MMFF94_ENERGY> 52.2218 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.734 > <PUBCHEM_SHAPE_FINGERPRINT> 10090160 65 18335138682903618844 10411042 1 17688870839745014842 10906281 52 18199769062350638092 1100329 8 18334851667952470482 11135609 187 18411701019436718376 11135926 11 18337944615376894359 11421498 54 17631741456393623825 11719270 70 18339072705585305930 12107183 9 17477489708014222625 12236239 1 18344146994597295533 12507557 5 9151173156253297133 12730499 353 18333738996359380091 12788726 201 17345474791494187849 12838862 33 18268973372011440229 13583140 156 16805879718765727584 13631057 29 18200871898599462911 13836976 161 18333455335096772052 138480 1 17833831564767301851 14528608 73 18412825802282668948 14617045 38 18413110550641351669 14790565 3 18410578396162635012 14840074 17 17822012033663966436 14931854 50 18341599456816342935 15131766 46 15576991913031323420 15196674 1 18340768229624281156 15664445 248 17767413378779701599 15927050 60 18409448119921942946 16728300 4 17171773901841319474 16993438 75 18116440434725374387 17138139 8 18058431261894482279 18608769 82 18337957908960519611 18681886 176 17917985109523406048 19319366 153 18410569561689122895 20028762 73 18200592489286101318 20775438 99 15828844009642091247 21033650 10 17558305126816004536 21049683 118 18194096716201484664 21054139 6 18340762723782085047 21267235 1 18272656770630007973 21344244 181 17845950558322956878 21421861 104 18122066407705412321 21521721 280 18340212976289509297 21623969 137 18335154098115932947 21796203 349 17473297295256629787 22393880 68 18272079522324179045 23402539 116 18343581871712136980 23558518 356 17465941979727156752 23559900 14 17917139619631737353 3004659 81 18413390926032841532 3178227 256 18337121141355625105 335352 9 18410016529595338508 3380486 145 17039801031970307499 34797466 226 16487259906348315736 34934 24 18272649026576866879 3680242 22 18336260146420455618 38695281 34 18272934912058236063 4058900 60 18188214204074723105 4073 2 18261396714725145232 4340502 62 18335425664001795519 474 4 18334577944921509073 5486654 2 18411704304928268804 59755656 215 18201444644798137508 59755656 520 18260826033756978406 6138700 20 18340210679278421750 8272917 22 18339643335045669503 > <PUBCHEM_SHAPE_MULTIPOLES> 504.59 13.77 3.62 0.9 6.77 4.05 0.03 -9.03 -2.5 -1.41 0.66 0.18 0.43 -1.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 1089.209 > <PUBCHEM_SHAPE_VOLUME> 278.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM063316: Naphthol AS-MX phosphate
