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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM027636: (+)-Setoclavine
10060886 -OEChem-03252311433D 37 40 0 1 0 0 0 0 0999 V2000 3.4572 -1.4218 1.6038 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3151 1.2520 -0.6478 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.6210 1.2094 0.3879 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8663 0.9567 -0.5881 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5680 -0.5218 -0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0058 1.9550 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9618 -0.9099 0.3628 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0546 0.6282 0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8530 -0.9235 -0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4173 1.5003 0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5333 -1.3618 0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7220 0.1424 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0937 -0.0304 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6369 2.6664 -0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8284 -1.4714 -0.7692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6128 2.1437 0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4186 -2.1833 -0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6791 -1.2797 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8099 -2.3504 -0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5172 1.0688 -1.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0518 2.9659 -0.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3840 1.9943 1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6886 0.9839 1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1149 0.9136 0.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3033 -2.3904 0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7011 2.7927 -1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4207 3.2374 0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0861 3.1117 -1.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8794 -1.1954 -0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7988 -2.5676 -0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5088 -1.1122 -1.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8483 3.1743 0.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7923 -3.0449 -0.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6057 1.4080 0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4479 -2.3933 1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7528 -1.4236 -0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2307 -3.3390 -0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 35 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 14 1 0 0 0 0 3 13 1 0 0 0 0 3 16 1 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 5 9 1 0 0 0 0 5 11 2 0 0 0 0 6 10 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 12 2 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 16 2 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 19 2 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10060886 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 2 1 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.68 10 -0.18 11 -0.29 13 -0.15 14 0.27 16 -0.3 17 -0.15 18 -0.15 19 -0.15 2 -0.81 25 0.15 3 0.03 32 0.15 33 0.15 34 0.27 35 0.4 36 0.15 37 0.15 4 0.41 5 -0.17 6 0.18 7 0.42 8 0.27 9 0.03 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 1 donor 1 2 cation 1 3 cation 1 3 donor 5 3 10 12 13 16 rings 6 2 4 5 7 8 11 rings 6 4 5 6 9 10 12 rings 6 9 12 13 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 0099845600000004 > <PUBCHEM_MMFF94_ENERGY> 52.8372 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.93 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18411694392270077275 10616163 171 18341056336041117926 10756046 5 18338248140758004764 10759866 29 18261961871922634484 10967382 1 17979637063060198527 11132069 177 18342451496048035955 11578080 2 17677588952663389580 12251169 10 18337953389631043928 12382932 28 18343299232392671891 12553582 1 18189612748721936490 13140716 1 18411136926546586739 13538477 17 18410013238569071812 13583140 156 17458912526896645057 14144814 61 18411419509593236899 14178342 30 18338782430326445298 14223421 5 18270116945391889528 14787075 74 17395016890670333627 14790565 3 17548721590105057796 15196674 1 18411983563363796277 15375462 189 18194689382912111907 15442244 35 18410293592754516406 15536298 74 18341615936341911404 15669948 3 18200595929090214007 16752209 62 18342171150996111119 16945 1 18265331707489218013 17349148 13 18270948056255525205 17492 89 18410576218540661742 17804303 29 18271808960933161934 1813 80 17170121331343632694 18186145 218 18186799179653975111 19591789 44 17331691145465001014 20261772 1 18340783567400784507 20442098 301 18341891917786574590 20510252 161 18202847647362668337 20559304 39 18339359789878956204 20905425 154 18198912602346883132 21197605 99 12931949939879422938 21249577 28 18339080496481900825 21267235 1 18410865385893028647 21501502 16 18410857702296405573 21634736 98 18336550499073298806 22445834 79 18333447621203574538 2255824 54 18113621213959790374 23184049 29 18411979186844882238 2334 1 18338799034379380231 23366157 5 18113620131659875356 23388829 49 18194958762807158348 23402539 116 18201707437120868991 23419403 2 17401988735262200968 23463225 33 18409448093834634116 23557571 272 17846781814503095514 23559900 14 18201440251268054916 23598291 2 18261402147574022604 2748010 2 17401774016835461261 312423 11 18336278919432284159 335352 9 18267870479906344453 34934 24 17983011442797387047 350125 39 18410581673517762717 352729 6 18342462495923530493 394222 165 17029643671034431584 4409770 3 17249190425026430396 474 4 17678181705452808668 5104073 3 18411700993175707331 58807428 26 18052823542249995835 6992083 37 18263930946897842761 7097593 13 18262790749229670378 7364860 26 18341615970891787764 74978 22 18410015424834000108 7832392 63 18410575037676946988 90316 7 17899962855850880296 90525 40 18272374182818976559 9709674 26 18339084890360305070 9981440 41 17758396662299172512 > <PUBCHEM_SHAPE_MULTIPOLES> 375.18 6.71 2.84 0.88 0.83 0.54 0.11 -1.37 0.36 -0.22 -0.23 0.61 -0.08 -1.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 838.553 > <PUBCHEM_SHAPE_VOLUME> 201.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM027636: (+)-Setoclavine