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Showing structure for BMDB0002886 (6-Keto-prostaglandin F1a)
5280888 -OEChem-09032120333D 60 60 0 1 0 0 0 0 0999 V2000 -3.0653 -2.9457 0.8634 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2293 -0.1298 0.4599 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1661 -2.8935 -1.4404 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4509 4.5422 0.8199 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9024 0.5126 0.8583 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1585 -0.6429 -0.9481 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9563 -1.2139 -0.4830 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8281 -0.0797 0.0842 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9089 -2.4129 -0.4464 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2200 -0.3537 -0.5168 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2324 -1.8310 -0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6668 -1.4363 0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3271 1.2863 -0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1463 -2.5947 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0120 2.2105 0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9804 -3.3644 0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5091 3.5854 0.3309 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9633 -2.4340 1.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1537 3.9022 0.9773 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9389 2.8916 0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0045 -1.8195 0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2707 2.8652 -0.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0356 -0.9158 1.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3104 1.8083 -1.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6109 1.8313 -2.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0722 -0.3681 0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7118 -0.9957 -1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8907 -0.1852 1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5685 -3.2252 -1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4406 0.2890 -1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2504 -1.8768 -2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1002 -2.3751 -0.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8962 -1.6287 1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0358 -0.5420 0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2114 1.5295 -1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7138 -3.6681 0.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0859 -0.3338 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1283 1.9756 1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5132 -4.1682 0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3026 -3.8300 1.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4494 3.7333 -0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4346 -1.6309 1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4882 -3.0110 2.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2647 3.9328 2.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1584 4.9137 0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6612 1.8873 0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8482 3.1565 1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5341 -2.6333 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5007 -1.2509 -0.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6311 3.8560 -1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3651 2.6668 -1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3022 4.3693 0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5614 -1.4782 1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5194 -0.0675 1.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2352 1.9808 -0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9358 0.8180 -0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7081 1.6305 -3.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0102 2.8039 -3.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3533 1.0662 -2.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5676 0.8829 0.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 36 1 0 0 0 0 2 10 1 0 0 0 0 2 37 1 0 0 0 0 3 14 2 0 0 0 0 4 17 1 0 0 0 0 4 52 1 0 0 0 0 5 26 1 0 0 0 0 5 60 1 0 0 0 0 6 26 2 0 0 0 0 7 8 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 13 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 2 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 18 21 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 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 24 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 26 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5280888 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 92 66 114 123 44 77 29 60 9 5 109 24 3 76 40 42 117 101 11 75 108 96 93 91 87 15 98 55 12 28 52 39 72 67 58 80 79 19 99 32 110 71 115 95 14 112 94 48 118 63 74 119 104 25 116 64 22 34 89 83 86 106 62 73 107 68 38 37 113 50 56 36 43 7 120 10 100 69 90 122 78 8 49 85 26 97 20 105 65 82 111 17 27 81 88 61 57 21 18 41 121 46 4 30 51 23 45 102 59 103 84 2 35 53 6 31 47 16 33 13 54 70 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.68 10 0.28 12 0.06 13 -0.29 14 0.45 15 -0.29 16 0.06 17 0.42 2 -0.68 23 0.06 26 0.66 3 -0.57 35 0.15 36 0.4 37 0.4 38 0.15 4 -0.68 5 -0.65 52 0.4 6 -0.57 60 0.5 8 0.14 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 25 hydrophobe 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 3 5 6 26 anion 4 16 18 21 23 hydrophobe 4 19 20 22 24 hydrophobe 5 7 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 3 > <PUBCHEM_CONFORMER_ID> 0050947800000001 > <PUBCHEM_MMFF94_ENERGY> 32.7401 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.107 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18339353059749813922 10670039 82 18338238146833479694 10708813 3 18263647269140888564 10871710 139 18339642239528244306 1100329 8 18337388365256242235 11513181 2 17627217970951881806 12788726 201 18267602349989517660 13140716 1 18338519758890226851 13615921 28 18339350976321112078 14394314 77 18412266172355259713 144659 178 17975974581798376548 15297060 5 17986675874798457274 17977149 70 17691423910429373614 18336668 15 18187075183274964932 20642791 178 18114186379488472316 20765182 5 18410852153467833984 463206 1 18337110197425104379 469060 322 17386283195686882476 474144 1 18114475499934497804 532947 4 17979898725579691107 6287921 2 17261034320824933252 653340 110 18341038628513767224 > <PUBCHEM_SHAPE_MULTIPOLES> 499.85 9.38 5.8 1.49 6.12 4.14 -0.79 -3.06 0.08 -1.9 1.29 1.24 0.48 -2.06 > <PUBCHEM_SHAPE_SELFOVERLAP> 979.4 > <PUBCHEM_SHAPE_VOLUME> 299.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0002886 (6-Keto-prostaglandin F1a)
