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Showing structure for CHEM008314: Prohydrojasmon I
20056433 -OEChem-10091909283D 44 44 0 1 0 0 0 0 0999 V2000 -2.7633 2.5588 -0.5039 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3854 -0.8192 -0.2626 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7313 0.3460 1.6184 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1874 0.7926 0.3425 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2015 0.7087 -0.3123 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7279 2.1441 -0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4626 3.0880 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1714 -0.1778 0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6205 2.1662 -0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1019 -0.3612 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3854 -0.5452 -0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3433 -1.4668 0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4779 -0.2178 0.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5720 -1.8056 -0.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5425 -2.6944 0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7468 -0.7669 0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6209 -1.4759 -0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0831 -1.4735 -0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0795 0.8276 1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 0.3983 -1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5710 2.5017 0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0586 2.0865 -1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5652 3.4818 0.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4099 3.8986 -0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5073 0.3182 1.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6693 -1.1044 0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1976 -0.4047 -1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6888 -1.3170 0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0513 -1.0462 -1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9259 0.3562 -0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8227 -2.3905 0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6611 -0.9798 1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0872 -0.8842 -0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2627 -2.3140 -1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4128 -2.9254 -0.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8971 -2.1995 1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0682 -3.6390 0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8307 -1.2613 1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0551 0.2806 0.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5058 -0.9944 -1.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2724 -2.5076 -0.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6878 -1.9886 -1.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2243 -1.9854 0.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4614 -0.4508 -0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 13 1 0 0 0 0 2 16 1 0 0 0 0 3 13 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 19 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 11 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 10 13 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 12 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 14 15 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 20056433 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 30 40 87 52 17 36 102 9 33 108 11 114 5 50 14 72 28 112 49 95 93 78 76 39 57 60 110 100 104 67 75 98 65 106 56 103 24 47 2 26 88 59 62 111 80 27 105 45 74 8 18 54 20 68 96 4 91 23 53 66 86 12 29 83 19 3 113 41 13 22 81 70 7 16 48 58 73 55 61 31 64 43 32 84 25 107 90 38 77 79 109 99 46 97 42 85 44 37 15 89 21 69 71 92 6 34 101 51 82 35 10 94 63 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.57 10 0.06 13 0.66 16 0.28 2 -0.43 3 -0.57 5 0.06 7 0.06 9 0.45 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 15 hydrophobe 1 18 hydrophobe 1 3 acceptor 4 8 11 12 14 hydrophobe 5 4 5 6 7 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0132097100000001 > <PUBCHEM_MMFF94_ENERGY> 13.7222 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.447 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 18410294739711309485 11265709 11 18409449211116870825 117890 112 8286196141995858118 12553582 1 18337936978893977803 12760667 363 18408610266449301947 12841375 25 18409447024809673109 13288520 33 18411420583414182301 13540713 4 18339903992153256041 13631057 29 18408886200986707586 13673619 4 18060140942472524418 14123256 34 18335424607967900555 14251732 14 18408046204289131606 14251740 57 18197211666955310235 14251764 30 18411418440336953559 14508225 48 18259701211881847565 18222031 100 18410851105311139123 18335252 98 18273217500576058214 19427546 20 18188491259419706589 19784866 240 18411986896928616891 19784866 34 8790616900825874847 20388580 30 18261114126977533925 20645477 70 18117550954606757339 20871999 31 18187925032363656676 21054139 6 18040999501959370138 21267235 1 18336550499458654483 21344244 246 18042696177192084156 21426921 1 18337391513625655700 2297311 6 18411985736912777222 23402539 116 18188773838935663366 23557571 272 18270403784977957876 23559900 14 18340195281572920952 23622692 118 18408045117077077341 3004659 81 17895190043151816023 335352 9 18408881807831314997 3421961 26 18267020751234998497 465052 167 18270124642300643743 5104073 3 18201147755558263752 621550 5 18060134328112541544 77188 2 18339643451237445149 7970288 3 18410574015438801263 > <PUBCHEM_SHAPE_MULTIPOLES> 352.82 14.85 3.12 0.86 7.15 1.88 0.14 -18.84 -1.94 -3.2 -0.38 0.4 -0.04 0.94 > <PUBCHEM_SHAPE_SELFOVERLAP> 685.784 > <PUBCHEM_SHAPE_VOLUME> 215 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM008314: Prohydrojasmon I
