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Showing structure for BMDB0004239 (13,14-Dihydro PGF2a)
6434009 -OEChem-09032120483D 61 61 0 1 0 0 0 0 0999 V2000 -2.0935 2.0138 2.0065 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6379 0.7983 -1.8401 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5816 3.4040 1.8152 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5200 -1.6531 2.4153 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4255 -3.8914 2.0557 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4315 1.2751 -0.2075 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2471 0.9751 -1.4687 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4213 2.0903 0.6305 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6104 0.5863 -0.8879 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7952 1.4761 0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1355 2.0290 -0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6529 -0.1216 -2.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6759 2.3149 0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9431 3.1496 0.5630 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4260 -1.4589 -1.6931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 2.4615 -0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3979 1.0802 0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2674 -2.1292 -1.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3495 0.4127 -0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1292 -3.4606 -0.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7561 -0.9839 -0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8502 -3.4507 0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4536 -2.4936 1.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7272 -1.6372 -1.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9049 -2.7865 1.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1879 0.3507 0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3540 1.8809 -2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4160 3.1455 0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6582 -0.4589 -0.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1562 0.8827 1.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5366 2.2644 0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4796 1.4351 -1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3496 2.9750 -0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3228 -0.2868 -3.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7105 0.2368 -2.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0681 2.8961 1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9038 1.3858 1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6657 4.1200 0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7821 2.4939 2.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4855 0.6107 -1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3090 -1.9448 -1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8562 3.0955 -0.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5520 2.3829 -1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5293 0.4254 0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8860 1.1652 1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6349 -1.6906 -2.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3490 3.9760 1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8656 0.3406 -1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2439 1.0351 -0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1057 -3.8386 -0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2383 -4.1783 -1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8668 -1.6164 -0.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2243 -0.9226 0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9209 -4.4703 0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8522 -3.1819 -0.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4663 -1.4629 1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1883 -2.5569 2.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2783 -1.7421 -2.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0037 -2.6350 -1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6429 -1.0453 -1.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4107 -1.8368 2.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 39 1 0 0 0 0 2 9 1 0 0 0 0 2 40 1 0 0 0 0 3 14 1 0 0 0 0 3 47 1 0 0 0 0 4 25 1 0 0 0 0 4 61 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 15 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 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 18 2 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 20 1 0 0 0 0 18 46 1 0 0 0 0 19 21 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 22 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 24 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 25 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6434009 > <PUBCHEM_CONFORMER_RMSD> 1.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 5 83 51 35 19 77 92 55 82 59 103 97 101 23 17 12 32 74 30 57 87 79 102 27 14 91 48 89 20 40 13 66 37 33 18 64 44 56 88 26 75 25 38 22 6 73 2 8 28 50 67 53 85 96 80 29 1 47 58 39 84 70 36 104 78 24 76 7 42 63 16 21 81 15 61 46 3 69 100 71 9 11 34 98 54 94 90 95 52 86 68 93 49 72 10 31 99 62 65 45 43 60 41 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.68 12 0.14 14 0.28 15 -0.29 18 -0.29 2 -0.68 20 0.14 23 0.06 25 0.66 3 -0.68 39 0.4 4 -0.65 40 0.4 41 0.15 46 0.15 47 0.4 5 -0.57 61 0.5 8 0.28 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <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 17 19 21 hydrophobe 4 18 20 22 23 hydrophobe 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00622CD900000004 > <PUBCHEM_MMFF94_ENERGY> 35.2356 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.031 > <PUBCHEM_SHAPE_FINGERPRINT> 10764073 3 18122097340382008451 12156800 1 17467407456337426998 12422481 6 17901698126002809243 13135754 10 17534073139968285203 14787075 74 18189054192372586967 23419403 2 17551566262839977567 23559900 14 17700676626657189168 3298306 158 18190166906465859557 3383291 50 18343017804998991310 35225 105 18044950209712951255 445580 42 18334852853578857762 445580 8 17981596075164325170 469060 322 15865193683830482378 9981440 41 17194851872976593896 > <PUBCHEM_SHAPE_MULTIPOLES> 485.14 7.9 5.21 2.29 8.29 2.39 -0.5 -2.17 3.52 1.42 -2.8 -1.48 1.29 1.25 > <PUBCHEM_SHAPE_SELFOVERLAP> 941.937 > <PUBCHEM_SHAPE_VOLUME> 293.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0004239 (13,14-Dihydro PGF2a)
