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Showing structure for CHEM042178: cyclo-dopa 5-O-glucoside
46173990 -OEChem-10012103543D 44 46 0 1 0 0 0 0 0999 V2000 1.9050 0.3928 -0.5790 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1251 -1.7114 0.0639 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6860 -0.4665 0.7819 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9436 2.2640 0.2907 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4133 -2.0072 1.7451 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 2.8724 -1.3944 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0297 -2.2041 -2.4142 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4358 1.8799 1.7281 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1333 1.9355 -0.5305 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2298 -0.5746 -0.5971 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3485 0.0251 0.8848 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1648 1.1488 -0.1353 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3711 -1.1217 0.6269 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6899 1.5408 -0.2519 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9447 -0.6049 0.4386 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4523 2.5758 -1.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3318 -0.1258 1.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3038 -0.6690 0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5965 -0.0623 0.7139 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8904 -0.9235 -0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2012 -1.4480 -0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9647 -0.9274 0.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7836 -1.6987 -1.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1377 -1.4333 -1.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0747 1.3434 0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2425 0.4060 1.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5545 0.8301 -1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6852 -1.7033 -0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3187 1.9587 0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5805 -0.1865 1.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7427 2.1808 -2.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0050 3.4995 -1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4855 -0.8207 2.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0259 0.8502 1.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4140 -0.6609 1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8097 -0.8198 -0.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5790 2.5802 1.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8649 -0.7377 -1.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5408 -0.7424 1.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1105 -1.5178 2.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5935 -1.6203 -2.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9396 3.5290 -2.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5915 -2.3124 -3.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7511 2.8039 1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 21 1 0 0 0 0 3 11 1 0 0 0 0 3 36 1 0 0 0 0 4 12 1 0 0 0 0 4 37 1 0 0 0 0 5 13 1 0 0 0 0 5 40 1 0 0 0 0 6 16 1 0 0 0 0 6 42 1 0 0 0 0 7 23 1 0 0 0 0 7 43 1 0 0 0 0 8 25 1 0 0 0 0 8 44 1 0 0 0 0 9 25 2 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 14 16 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 20 1 0 0 0 0 18 22 2 0 0 0 0 19 25 1 0 0 0 0 19 35 1 0 0 0 0 20 24 2 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 24 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 46173990 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 22 11 24 15 16 25 12 13 20 17 7 9 14 4 18 10 3 23 19 21 5 8 2 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.56 10 -0.87 11 0.28 12 0.28 13 0.28 14 0.28 15 0.56 16 0.28 17 0.14 18 -0.14 19 0.43 2 -0.36 20 0.1 21 0.08 22 -0.15 23 0.08 24 -0.15 25 0.66 3 -0.68 36 0.4 37 0.4 38 0.4 39 0.15 4 -0.68 40 0.4 41 0.15 42 0.4 43 0.45 44 0.5 5 -0.68 6 -0.68 7 -0.53 8 -0.65 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 19 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 donor 1 8 acceptor 1 9 acceptor 3 8 9 25 anion 5 10 17 18 19 20 rings 6 1 11 12 13 14 15 rings 6 18 20 21 22 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <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> 9 > <PUBCHEM_CONFORMER_ID> 02C08F2600000001 > <PUBCHEM_MMFF94_ENERGY> 85.7094 > <PUBCHEM_FEATURE_SELFOVERLAP> 96.635 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 17346884450835845755 10906281 52 17898855906152663436 11370993 144 17603865572660202115 11552529 35 17824548706037698747 11640471 11 18198909299812398950 12236239 1 18272082816696197858 12403259 118 18411420626880917539 12422481 6 18265890267965301536 12633257 1 17240759648488892048 12670546 177 13183017406657001689 13583140 156 17894909663750643939 13782708 43 16081356450138730546 14251764 30 13623527935489915224 14294032 229 17632864153262477063 15081414 286 18186798123999641724 15163728 17 17917448501026138037 15238133 3 17967823721268947948 15475509 8 18340503170925010990 1813 80 18267304223646633254 18785283 64 17096656594033420068 20511986 3 18271511083524022544 20715895 44 18124596380289066705 20739085 24 18187649089853371620 21033648 29 16588293987111537989 21304253 335 18412545444282246356 21475661 188 18040714723978612197 21857420 4 13450506294604147697 22122407 14 18334868203449699817 22950370 63 11530483320157521851 23227448 37 18335987540788366647 235170 7 13758075160738549009 23557571 272 15769210690844213031 23559900 14 16271934835220229574 23598288 3 18058443390645217207 2838139 119 18337660924593198061 3472631 163 17418092165008277632 38570 142 17826819189391553996 4409770 3 15819621752542051039 474 4 18409449193552367171 5104073 3 18042115617719196930 57724786 102 17895764009965507348 6328613 192 18341898549960241928 633830 44 18412261727026983454 6913067 236 12535345671547952186 7064713 232 18202562865119123945 > <PUBCHEM_SHAPE_MULTIPOLES> 456.68 11.81 2.68 1.65 2.28 1.39 0.37 6.16 -4.53 -0.87 0.94 0.56 -0.42 -2.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 981.132 > <PUBCHEM_SHAPE_VOLUME> 251 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042178: cyclo-dopa 5-O-glucoside
