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Showing structure for BMDB0010199 (11b-PGF2a)
5280886 -OEChem-09032123453D 59 59 0 1 0 0 0 0 0999 V2000 -3.7475 0.3647 2.4771 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1897 1.1562 -1.8626 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5491 4.2003 -1.6260 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9159 -2.4652 -3.0683 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0674 -1.5613 -2.4378 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1098 0.1133 0.6540 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8976 1.5575 0.1625 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5901 0.1060 1.0866 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1974 1.8305 -0.6062 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2839 1.2181 0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1318 -0.3214 1.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6632 1.7675 -0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3010 -1.7115 2.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3029 2.6412 -0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5422 2.8500 -1.1587 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7669 -2.8440 1.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8344 2.6331 -0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 1.2473 0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1192 -2.8955 0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1708 1.0555 1.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4369 -3.7673 -0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2947 -0.3499 1.7398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4722 -3.8407 -1.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5458 -0.4837 2.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7164 -2.5004 -2.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0049 -0.5666 -0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8780 2.2219 1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0403 -0.8714 0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3600 2.8977 -0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1065 0.8056 -0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6955 1.9810 0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1896 0.3719 2.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1049 -0.1967 1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5463 1.1626 -1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7005 0.3519 2.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0409 1.3385 -2.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9376 -1.7982 3.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1976 3.2510 0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5501 2.1958 -2.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9801 -3.7821 2.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9183 3.4057 0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6963 2.7903 -1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9005 0.4835 -0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0451 1.0697 0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0857 -3.3082 0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3370 -1.8978 0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1597 1.7918 1.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0591 1.2691 0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7552 4.3267 -2.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4181 -3.3782 -0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6035 -4.7861 -0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4127 -0.5745 2.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3269 -1.0899 0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0309 -4.5046 -2.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4379 -4.2631 -1.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4473 -0.2942 2.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5274 0.2232 3.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6161 -1.4951 3.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0693 -1.6031 -3.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 35 1 0 0 0 0 2 9 1 0 0 0 0 2 36 1 0 0 0 0 3 15 1 0 0 0 0 3 49 1 0 0 0 0 4 25 1 0 0 0 0 4 59 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 2 0 0 0 0 12 34 1 0 0 0 0 13 16 2 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 24 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5280886 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 49 89 52 36 117 72 90 59 76 96 101 103 102 2 122 97 75 40 91 61 85 42 25 22 79 120 118 55 125 130 14 50 16 119 24 83 44 7 84 109 93 123 12 65 70 58 88 11 112 124 21 121 60 67 63 62 56 92 43 3 15 128 31 94 32 115 8 69 80 54 74 127 110 98 100 116 23 10 4 86 131 37 18 78 13 107 114 9 82 105 71 27 30 34 53 47 113 108 46 129 41 51 132 39 64 19 5 73 20 104 95 66 81 45 33 35 29 87 38 57 106 6 48 68 111 126 28 77 26 99 17 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.68 11 0.14 12 -0.29 13 -0.29 14 -0.29 15 0.42 16 -0.29 19 0.14 2 -0.68 23 0.06 25 0.66 3 -0.68 34 0.15 35 0.4 36 0.4 37 0.15 38 0.15 4 -0.65 40 0.15 49 0.4 5 -0.57 59 0.5 7 0.14 8 0.28 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 24 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 25 anion 4 16 19 21 23 hydrophobe 4 17 18 20 22 hydrophobe 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0050947600000001 > <PUBCHEM_MMFF94_ENERGY> 33.2084 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.031 > <PUBCHEM_SHAPE_FINGERPRINT> 11427363 43 17550062255640589118 12539773 59 17046304591946008290 12788726 201 17623574558810908143 13004483 165 17046835694753598895 17921350 177 18189916351522987892 23598288 3 17979078507063990792 238918 7 18269827615447508682 3493558 16 17986083375249195502 > <PUBCHEM_SHAPE_MULTIPOLES> 485.14 7.46 5.26 2.97 5.95 2.05 0.76 -3.82 -5.85 1.31 3.63 1 2.46 0.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 945.91 > <PUBCHEM_SHAPE_VOLUME> 291 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0010199 (11b-PGF2a)
