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Showing structure for CHEM045930: Dextromoramide
9648 -OEChem-10101916453D 61 64 0 1 0 0 0 0 0999 V2000 0.6667 -0.1955 -2.5092 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6856 -0.3262 0.7231 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0947 1.6894 -1.4114 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9110 -0.9565 0.6449 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8589 -0.1670 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5195 -0.2002 0.6845 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6189 -1.0362 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4712 0.4285 -1.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4832 -1.5820 -0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9521 0.6916 0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0620 2.1495 -2.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1633 2.7197 -0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3312 -0.7211 2.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6505 3.4141 -1.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4889 3.9723 -0.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3819 0.4340 0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9089 -1.7955 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4019 -1.9900 0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1425 0.8492 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 -2.3224 -1.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6491 1.2316 1.7806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7362 0.4903 1.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2514 -1.6862 0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9609 -3.2576 0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 1.6185 0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6299 -3.5901 -1.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6285 2.0011 2.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5749 -4.0575 -0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8650 2.1945 1.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8937 0.8052 0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7361 -0.7184 -1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3118 -2.0882 -0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5171 2.3641 -3.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8085 1.3758 -2.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3047 2.5281 0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2308 2.9133 -0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7532 -1.7308 2.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8970 -0.1058 2.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6884 -0.8403 2.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4811 3.1599 -1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0192 4.1121 -2.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2097 4.4935 -1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8075 4.6743 -0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7280 1.0789 1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4722 0.8560 -0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0281 -1.4776 -1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5899 -2.8440 -0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7083 -1.4381 1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3514 0.4201 -1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 -2.1223 -2.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6958 1.2626 2.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1169 1.5168 1.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6651 0.1684 2.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1976 -2.0825 1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0101 -2.2624 0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6874 -3.6276 1.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0828 1.7735 0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3009 -4.2305 -2.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4197 2.4761 3.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0012 -5.0493 -0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6246 2.8004 2.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 9 18 2 0 0 0 0 9 20 1 0 0 0 0 10 19 2 0 0 0 0 10 21 1 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 22 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 23 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 24 1 0 0 0 0 18 48 1 0 0 0 0 19 25 1 0 0 0 0 19 49 1 0 0 0 0 20 26 2 0 0 0 0 20 50 1 0 0 0 0 21 27 2 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 28 2 0 0 0 0 24 56 1 0 0 0 0 25 29 2 0 0 0 0 25 57 1 0 0 0 0 26 28 1 0 0 0 0 26 58 1 0 0 0 0 27 29 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9648 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 9 12 8 13 11 4 14 2 6 7 1 5 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 35 1 -0.57 10 -0.14 11 0.3 12 0.3 16 0.27 17 0.27 18 -0.15 19 -0.15 2 -0.56 20 -0.15 21 -0.15 22 0.28 23 0.28 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.66 4 -0.81 48 0.15 49 0.15 5 0.35 50 0.15 51 0.15 56 0.15 57 0.15 58 0.15 59 0.15 60 0.15 61 0.15 7 0.27 8 0.57 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 13 hydrophobe 1 2 acceptor 1 4 cation 5 3 11 12 14 15 rings 6 10 19 21 25 27 29 rings 6 2 4 16 17 22 23 rings 6 9 18 20 24 26 28 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 000025B000000003 > <PUBCHEM_MMFF94_ENERGY> 141.5149 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.597 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 18270402823327569136 10906281 52 17823719613950564373 11578080 2 18264497174006535964 12293681 25 17764858109319143559 12422481 6 18266155315124505522 12633257 1 17699300858463685209 12788726 201 17754201707247558551 13149001 5 17760070827375626420 13757389 114 17906464573228309900 13835254 42 18411422770487102673 14178342 30 18194967567976048371 14713325 29 18262227812772976344 14790565 3 18120099639202514460 14863182 85 18263094355930147071 14955137 171 18044383956956091924 15238133 3 15864629463030770333 15420108 30 18129654326306566110 15775530 1 18193259811521554172 1601671 61 18262801903038016213 16945 1 17823681131354510232 17980427 23 17900816373195116291 17980427 26 17274240868671744888 18365409 1 17624972029880159775 20600515 1 17240207659170651545 20691752 17 17604446097530030529 20723712 36 18192429903333248596 20739085 24 18410292548993229846 20775438 99 17760042339279559109 21033648 29 17842838003886269760 21330990 113 18411418444842527448 21421861 104 17773621367643311203 22149856 69 17910704247822840667 22182313 1 18187636952133271117 229495 10 18201141175114490596 23419403 2 18196082249069130484 23557571 272 18040434361070876701 23559900 14 18337124435933391099 25222932 49 16772670113122178895 255183 313 18053641836789249864 3380486 145 18190158231153797629 3380486 77 16515681173502360137 4340502 62 17916586582351682010 469060 322 17908102767832704613 484985 159 16828142264837998495 56638632 10 17700941510548788696 57527306 92 17241332520492319204 5845 1 9141512730774495778 5895379 119 18268734821228341673 59755656 520 17914885668518854320 6442390 28 18199465644243334128 7288768 16 17054963181669583728 7399639 24 18410844482545467064 9981440 41 17477142481130249072 9999458 23 17845376711694197920 > <PUBCHEM_SHAPE_MULTIPOLES> 575.11 7.65 4.78 2.22 10.39 0.73 -0.28 2.11 4.43 -3.08 -2.14 -0.32 -1.19 2.62 > <PUBCHEM_SHAPE_SELFOVERLAP> 1240.615 > <PUBCHEM_SHAPE_VOLUME> 314.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045930: Dextromoramide
