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Showing structure for FDB023618 (8-iso-15-keto-PGF2a)
3246908 -OEChem-10181907083D 57 57 0 1 0 0 0 0 0999 V2000 -5.9204 -0.1920 1.0702 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4122 -0.1983 -2.5943 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2263 -3.0064 0.7387 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4099 4.5771 -1.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7751 2.4119 -1.2436 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6986 0.3415 0.2653 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7951 -0.3130 -0.7955 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7020 -0.7599 0.6193 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8154 -1.0825 -1.6468 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9037 -1.5586 -0.6754 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9807 0.9131 1.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7436 -1.2381 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9862 2.0115 1.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4350 -1.0788 -0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6860 2.0216 1.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5608 -2.0381 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2406 3.1625 1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0166 -1.7676 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9455 -2.8483 0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4237 2.7731 0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4188 -2.5704 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3845 3.9282 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3230 -3.6544 0.5593 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7899 -3.3674 0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5641 3.5332 -0.8028 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2470 1.1705 -0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3262 0.4776 -1.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3170 -1.4128 1.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3719 -1.9128 -2.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7577 -2.6225 -0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9132 -1.4383 -1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7372 1.3235 2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4956 0.1058 2.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0851 -2.0764 0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5424 -0.9230 1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0590 -0.7132 -3.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3915 2.8832 0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0588 -0.2551 -1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2622 1.1649 2.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6256 3.5491 2.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3066 3.9882 0.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2852 -0.7957 0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1218 -1.7099 -1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6621 -3.8220 -0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8138 -2.9263 1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0428 2.3704 -0.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9830 1.9550 0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7006 -1.5933 0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5615 -2.5179 -1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8426 4.7273 -0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7769 4.3234 1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0591 -4.6299 0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1705 -3.7202 1.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0937 -2.4129 0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4181 -4.1549 0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9835 -3.3252 -0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1855 4.3191 -1.5476 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 16 2 0 0 0 0 4 25 1 0 0 0 0 4 57 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 3 0 0 0 12 34 1 0 0 0 0 13 15 2 3 0 0 0 13 37 1 0 0 0 0 14 16 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 18 1 0 0 0 0 17 20 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 25 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3246908 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 71 149 130 110 27 104 147 93 120 116 131 113 146 51 141 129 76 97 48 50 9 59 46 143 87 148 123 26 136 103 118 22 145 31 105 77 44 135 68 155 133 66 150 115 81 73 43 82 41 119 95 154 94 99 5 60 33 64 30 98 69 11 34 40 107 53 84 24 139 138 122 92 156 3 100 101 14 128 142 8 83 132 35 140 72 21 121 96 17 125 57 151 112 49 61 153 111 152 65 137 4 144 28 157 124 10 55 19 79 134 37 13 91 47 89 158 38 102 42 36 32 54 109 15 126 16 25 78 127 88 117 6 7 90 29 2 45 85 74 75 114 52 108 70 86 20 67 56 18 58 62 12 39 63 23 106 80 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.68 11 0.14 12 -0.29 13 -0.29 14 -0.14 15 -0.29 16 0.49 17 0.14 18 0.06 2 -0.68 22 0.06 25 0.66 3 -0.57 34 0.15 35 0.4 36 0.4 37 0.15 38 0.15 39 0.15 4 -0.65 5 -0.57 57 0.5 7 0.14 8 0.28 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 25 anion 4 15 17 20 22 hydrophobe 4 18 19 21 23 hydrophobe 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 2 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 5 > <PUBCHEM_CONFORMER_ID> 00318B3C00000001 > <PUBCHEM_MMFF94_ENERGY> 32.9609 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.956 > <PUBCHEM_SHAPE_FINGERPRINT> 10087517 78 18125716791333193618 10190108 129 17401488646857273831 12166972 35 18041567949022427110 13941206 138 17977675526006380028 14114211 68 17972059168966435860 14931854 50 18056771041943842213 15927050 60 18053107516513141495 16719943 64 17834961146167856144 17627616 140 18338247050105654720 18336668 15 18189343368599699060 21360443 120 18192440877565670052 22899556 105 17842828091587424087 23559900 14 18341314665777089811 3504750 166 17836912409571478774 469060 322 18123480379891224498 5282940 2 18341339971391796112 59755656 215 17835518598436602959 > <PUBCHEM_SHAPE_MULTIPOLES> 485.14 12.89 6.26 1.5 7.09 6.61 -0.43 -11.03 -0.99 13.11 -0.24 -1.62 0.57 -3.46 > <PUBCHEM_SHAPE_SELFOVERLAP> 949.832 > <PUBCHEM_SHAPE_VOLUME> 291.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB023618 (8-iso-15-keto-PGF2a)
