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Showing structure for CHEM031036: Lactaronecatorin A
10015003 -OEChem-09042108303D 40 41 0 1 0 0 0 0 0999 V2000 3.2054 -0.2532 1.2645 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6446 1.9557 0.9808 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6143 -3.0196 -0.6789 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8965 -0.5843 0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8425 -0.0765 -0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0865 0.9483 0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2778 -0.2829 1.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1702 1.9126 -0.5836 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3282 0.8337 1.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1730 -2.0789 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2169 0.1937 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9450 1.1591 -1.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9532 2.8479 -1.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7649 0.2633 -0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9541 -1.0569 -0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5657 0.7841 0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8697 -1.4743 0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3812 -2.0718 -1.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3194 0.3460 -1.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1766 -0.8807 -1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7223 -1.1356 2.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0327 0.0208 2.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2872 2.5523 0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8709 1.4433 2.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2585 -2.6699 0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8986 -2.4363 0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5741 -2.2887 -0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0716 1.2734 0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6459 0.0216 -0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9586 -0.1230 0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6185 1.8959 -1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5186 0.5984 -2.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7744 3.3410 -0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3736 2.3143 -2.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2928 3.6294 -1.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3906 -2.1429 1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7847 -1.9346 0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1797 -2.6016 -1.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7326 -1.6272 -2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 -3.5660 -0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 16 2 0 0 0 0 3 18 1 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 19 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 9 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10015003 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 25 37 112 48 31 105 103 8 29 71 98 38 68 47 17 33 107 81 95 1 14 44 56 20 18 100 77 106 109 75 30 113 16 88 10 104 26 90 108 57 21 96 78 58 54 6 94 35 27 61 80 63 19 59 101 51 76 72 28 3 73 32 34 49 42 92 85 41 66 53 60 23 11 50 84 102 36 12 45 93 39 83 86 24 65 46 67 97 52 89 79 43 62 13 70 4 99 74 5 64 111 9 2 40 55 87 110 91 22 7 15 82 69 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.43 12 0.14 14 -0.12 15 -0.28 16 0.71 17 0.42 18 0.42 2 -0.57 24 0.15 3 -0.68 40 0.4 5 0.14 6 -0.28 7 0.14 8 0.14 9 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 1 3 donor 3 4 10 11 hydrophobe 5 1 14 15 16 17 rings 5 4 5 6 7 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 0098D11B00000019 > <PUBCHEM_MMFF94_ENERGY> 26.5293 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.52 > <PUBCHEM_SHAPE_FINGERPRINT> 11370993 70 18201993326843957323 11471102 22 18411129221828957624 11582403 64 16169665908330412348 116883 192 18189056404449452341 11715629 250 11242261808713028351 12202030 40 18051419461490287766 12363563 72 17822017522837619283 12382932 28 18343304803197577603 12400797 245 18336261335899614366 12553582 1 18261407662512263127 12633257 1 18200035023419997546 128993 33 10375872956995260859 13764800 53 11887371621832095605 14178342 30 18341907324140103723 14787075 74 16984333874657809065 15881359 60 18268686399070090855 16752209 62 17024024865952701237 16945 1 18201453445159759281 17834072 14 18335972121613116157 18981168 100 12463289137913109777 19049666 15 17835516016564840828 19930374 2 18337938013690608238 20361792 2 17968108524713515265 20600515 1 17240762916854035056 20626108 58 18191854829135478899 21285901 2 18188206490909520261 21731516 1 17823721697009300216 21756936 100 16844147147735127928 24859131 72 18264757797148970826 2637199 183 9727365665867703867 2748010 2 18408889524895470191 2803657 2 17121970791646878983 3797600 57 16414918693859367706 549884 4 8286199426880747174 568465 68 17985524699109219810 6338986 31 18186802491290051029 81228 2 17969513597616411037 > <PUBCHEM_SHAPE_MULTIPOLES> 352.82 5.6 2.76 1.48 2.06 0.13 0.12 1.71 1.66 -0.33 -1.19 -0.23 -0.22 0.62 > <PUBCHEM_SHAPE_SELFOVERLAP> 734.095 > <PUBCHEM_SHAPE_VOLUME> 206.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM031036: Lactaronecatorin A
