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Showing structure for CHEM023062: 5-Methoxynoracronycine
14463134 -OEChem-09042102003D 44 47 0 0 0 0 0 0 0999 V2000 -3.9000 -0.4423 -0.2916 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6442 -3.7932 -0.1304 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0047 2.7379 0.1982 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7916 -3.1207 0.1170 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8575 0.7901 0.3803 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2118 -0.1048 0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3523 0.9002 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5663 0.2757 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0906 -1.4857 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5639 -0.7149 -0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2149 0.4430 0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3010 1.9510 -0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9993 1.6556 -0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5677 -0.9058 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5054 -1.9311 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9075 -2.4574 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2363 -2.0694 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8561 0.9584 1.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5243 1.1358 -0.9869 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6266 1.9806 1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2476 1.3957 0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8986 -1.2966 -0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5770 1.0118 -0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -0.3327 -0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7787 3.4192 -1.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6135 2.9812 -0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2773 2.4292 -0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0185 -2.8195 -0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0461 0.7519 2.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2826 1.9375 1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6214 0.1936 1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1955 1.0618 -2.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2982 0.3704 -0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9851 2.1189 -0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5683 2.8909 0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3971 2.1023 1.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3036 1.9004 1.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1687 -2.3418 -0.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3645 1.7596 -0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9351 -0.6290 -0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3017 -3.9683 -0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9688 2.9484 -1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6940 3.4350 -1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4928 4.4501 -0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 16 1 0 0 0 0 2 41 1 0 0 0 0 3 21 1 0 0 0 0 3 25 1 0 0 0 0 4 15 2 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 11 21 1 0 0 0 0 12 13 2 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 16 17 2 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14463134 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.36 10 0.08 11 0.1 12 -0.29 13 -0.18 14 0.09 15 0.4 16 0.08 17 -0.15 2 -0.53 20 0.37 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 0.28 26 0.15 27 0.15 28 0.15 3 -0.36 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.45 5 -0.57 6 0.1 7 0.42 8 0.03 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 3 7 18 19 hydrophobe 6 1 7 8 10 12 13 rings 6 11 14 21 22 23 24 rings 6 5 6 9 11 14 15 rings 6 6 8 9 10 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <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> 5 > <PUBCHEM_CONFORMER_ID> 00DCB09E00000001 > <PUBCHEM_MMFF94_ENERGY> 118.5702 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.819 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17329709237492307594 10616163 171 18266741474886053806 10693767 8 17915735375747779270 10967382 1 18339359652440009274 1100329 8 18412261740248904426 11370993 70 18409725166501469540 11578080 2 16771811402344622850 11796584 16 13398626130895423253 12173636 292 18122620832154175156 12236239 1 17560798780516471625 12403260 363 18194107732739928222 12633257 1 18336253596574008826 12644460 14 18261393282582286242 12788726 201 17559964220773044696 13140716 1 18339355370542134450 13583140 156 16951107543704695513 138480 1 17762617291736950686 14790565 3 18341340993910855065 15099037 51 18413388717802076574 15196674 1 18411698811327285614 1601671 61 18337671919366012392 19591789 44 18339361967385144907 20715895 44 18410003334549008624 20739085 24 17979373970353714984 21033648 29 18188475913807798661 21033650 10 16485878859455804536 21267235 1 18340775844590857775 23227448 37 18411136973765106663 23558518 356 17901100034426244674 23559900 14 18272089431388665848 238 59 17830693670355735677 2748010 2 17476346674754763987 3178227 256 18335997371335420642 335352 9 18411136910042243142 350125 39 18339928224869767459 3680242 22 18336825282644190434 474 4 18409448093855687633 495365 180 17346022468379912688 5104073 3 18410291449439391962 6138700 20 18195530286307307798 9709674 26 18341054111564862062 9981440 41 17686336882281159504 > <PUBCHEM_SHAPE_MULTIPOLES> 486.03 9.74 3.6 0.86 4.14 1.02 0.11 -4.48 -0.77 -1.61 -0.39 0.49 -0.41 -0.21 > <PUBCHEM_SHAPE_SELFOVERLAP> 1086.115 > <PUBCHEM_SHAPE_VOLUME> 257.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM023062: 5-Methoxynoracronycine
