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Showing structure for BMDB0065931 (MG(0:0/i-12:0/0:0))
131779644 -OEChem-10121907423D 49 48 0 0 0 0 0 0 0999 V2000 4.5496 0.0097 0.4115 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5295 -0.3996 -1.6164 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6520 -2.0447 0.9065 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2879 2.2023 0.3982 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1501 -0.1176 -0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4229 -0.0706 0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8644 -0.0054 0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7119 -0.1777 -0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5885 -0.1281 -0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0279 -0.2011 0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3387 0.0010 0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9388 -0.1609 -0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2109 -0.3706 -0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2226 1.0600 1.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2054 -0.0032 0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4776 -0.1692 -0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8336 -0.0876 -0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2472 1.2967 -0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8162 -0.6335 0.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1751 0.6943 -1.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1321 -1.0578 -1.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4264 0.8675 0.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3991 -0.8862 1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8654 -0.7879 1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8627 0.9564 0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7389 0.6570 -1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6561 -1.0932 -1.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5801 0.6497 -1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5813 -1.0966 -1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0101 -1.0656 1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3592 -0.7598 1.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3350 0.9805 0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9468 0.5801 -1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9406 -1.1471 -0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1765 1.9623 0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4573 1.1397 1.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1954 1.0446 1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2825 0.4711 -1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1537 -0.4331 -0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1084 -1.2899 -1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2190 0.9946 0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2092 -0.7543 1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7994 -0.7816 -1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2349 1.2703 -1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8509 -0.4459 0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6441 -0.2065 1.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5211 1.6863 -1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5534 3.0679 0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2925 -2.3637 1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 16 2 0 0 0 0 3 19 1 0 0 0 0 3 49 1 0 0 0 0 4 18 1 0 0 0 0 4 48 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 47 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131779644 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 61 13 22 71 38 31 64 66 106 10 41 8 42 21 68 70 18 53 72 34 52 51 96 43 85 20 77 28 58 74 69 92 91 45 90 6 19 39 82 5 49 84 78 47 83 4 35 57 11 98 76 17 79 12 32 46 100 80 24 9 7 36 56 94 62 75 16 15 37 95 54 44 40 60 101 63 97 50 86 29 30 104 108 59 87 55 65 48 93 23 25 14 103 26 81 67 105 27 73 88 2 33 102 107 3 89 99 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.43 15 0.06 16 0.66 17 0.28 18 0.28 19 0.28 2 -0.57 3 -0.68 4 -0.68 48 0.4 49 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 3 10 13 14 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 1 > <PUBCHEM_CONFORMER_ID> 07DACC3C00000001 > <PUBCHEM_MMFF94_ENERGY> 15.0445 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.447 > <PUBCHEM_SHAPE_FINGERPRINT> 10299344 5 18413387640314054275 11315181 36 18342178887218336507 11638347 137 18259985946453827418 12091667 2 16805322198600176519 14123256 10 15339120139186810279 14251764 18 18273497875450044001 14251764 46 17775286067271143078 14729087 3 16773798066054543729 15716309 27 18408321094938507143 20281389 69 18408602560887667124 20621476 8 15554450686777526453 21150785 3 17703792531214371653 21267235 1 15791734083259275871 21315763 28 18334574620511411413 22224240 67 18113336427516062283 23521765 1 18341894095841187911 246663 6 16225768497705796867 28498 318 17095240298339301079 33684 2 16271928207320657935 5283156 175 18113617863510707627 59682541 35 18187368766138763113 67123 10 18202002153639807071 8209 1 14779266410577926287 > <PUBCHEM_SHAPE_MULTIPOLES> 367.53 30.74 1.16 1.01 32.46 0.27 0.06 1.45 -3.31 -2.46 -0.23 -0.2 -0.05 -1.46 > <PUBCHEM_SHAPE_SELFOVERLAP> 680.698 > <PUBCHEM_SHAPE_VOLUME> 231 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0065931 (MG(0:0/i-12:0/0:0))
